Variables that influence energy partition in asymmetric reconnection

NASA Astrophysics Data System (ADS)

Wang, S.; Chen, L. J.; Bessho, N.; Hesse, M.; Yamada, M.; Yoo, J.

2017-12-01

The energy conversion in the diffusion region during asymmetric reconnection is studied using particle-in-cell (PIC) simulations and measurements from the Magnetospheric Multiscale (MMS) spacecraft. The simulation analysis shows that the energy partition is highly region-dependent and varies with the guide field strength. Without a guide field, within the central electron diffusion region, the input magnetic energy is mostly converted to the electron thermal energies; half of the magnetic energy input to the region extending from the X-line to a few ion inertial lengths downstream where the ion outflow peaks is converted to the plasma energy gain, with approximately equal partition between ions and electrons, similar to the laboratory results from the Magnetic Reconnection Experiment (MRX); over the entire ion diffusion region, about half of the energy goes to ions, and 20% goes to electrons. Electrons obtain energies mainly from the reconnection electric field (Er). For the ion total energy gain in the diffusion region, about 2/3 comes from the in-plane electrostatic field Ein and 1/3 comes from Er. Adding a guide field tends to reduce the plasma energy gain through reducing the contribution from Ein, even though the reconnection rates are similar. The energy partition in the diffusion region observed by MMS is estimated and compared with the results from PIC simulations and MRX experiments.

Coupled low-energy - ring current plasma diffusion in the Jovian magnetosphere

NASA Technical Reports Server (NTRS)

Summers, D.; Siscoe, G. L.

1985-01-01

The outwardly diffusing Iogenic plasma and the simultaneously inwardly diffusing ring current plasma in the Jovian magnetosphere are described using a coupled diffusion model which incorporates the effects of the pressure gradient of the ring current into the cross-L diffusion coefficient. The coupled diffusion coefficient is derived by calculating the total energy available to drive the diffusion process. The condition is imposed that the diffusion coefficient takes on a local minimum value at some point in the region L = 7-8, at which point the gradient of the Io plasma density is specified as ramp value given by Siscoe et al. (1981). The hypothesis that the pressure gradient of the ring current causes the diminution of radial plasma transport is tested, and solution profiles for the Iogenic and ring current plasma densities are obtained which imply that the Io plasma ramp is caused by a high-density, low-energy component of the ring current hitherto unobserved directly.

Diffusion in energy materials: Governing dynamics from atomistic modelling

NASA Astrophysics Data System (ADS)

Parfitt, D.; Kordatos, A.; Filippatos, P. P.; Chroneos, A.

2017-09-01

Understanding diffusion in energy materials is critical to optimising the performance of solid oxide fuel cells (SOFCs) and batteries both of which are of great technological interest as they offer high efficiency for cleaner energy conversion and storage. In the present review, we highlight the insights offered by atomistic modelling of the ionic diffusion mechanisms in SOFCs and batteries and how the growing predictive capability of high-throughput modelling, together with our new ability to control compositions and microstructures, will produce advanced materials that are designed rather than chosen for a given application. The first part of the review focuses on the oxygen diffusion mechanisms in cathode and electrolyte materials for SOFCs and in particular, doped ceria and perovskite-related phases with anisotropic structures. The second part focuses on disordered oxides and two-dimensional materials as these are very promising systems for battery applications.

Experimental investigation on pressurization performance of cryogenic tank during high-temperature helium pressurization process

NASA Astrophysics Data System (ADS)

Lei, Wang; Yanzhong, Li; Yonghua, Jin; Yuan, Ma

2015-03-01

Sufficient knowledge of thermal performance and pressurization behaviors in cryogenic tanks during rocket launching period is of importance to the design and optimization of a pressurization system. In this paper, ground experiments with liquid oxygen (LO2) as the cryogenic propellant, high-temperature helium exceeding 600 K as the pressurant gas, and radial diffuser and anti-cone diffuser respectively at the tank inlet were performed. The pressurant gas requirements, axial and radial temperature distributions, and energy distributions inside the propellant tank were obtained and analyzed to evaluate the comprehensive performance of the pressurization system. It was found that the pressurization system with high-temperature helium as the pressurant gas could work well that the tank pressure was controlled within a specified range and a stable discharging liquid rate was achieved. For the radial diffuser case, the injected gas had a direct impact on the tank inner wall. The severe gas-wall heat transfer resulted in about 59% of the total input energy absorbed by the tank wall. For the pressurization case with anti-cone diffuser, the direct impact of high-temperature gas flowing toward the liquid surface resulted in a greater deal of energy transferred to the liquid propellant, and the percentage even reached up to 38%. Moreover, both of the two cases showed that the proportion of energy left in ullage to the total input energy was quite small, and the percentage was only about 22-24%. This may indicate that a more efficient diffuser should be developed to improve the pressurization effect. Generally, the present experimental results are beneficial to the design and optimization of the pressurization system with high-temperature gas supplying the pressurization effect.

Perpendicular diffusion of a dilute beam of charged dust particles in a strongly coupled dusty plasma

NASA Astrophysics Data System (ADS)

Liu, Bin; Goree, J.

2014-06-01

The diffusion of projectiles drifting through a target of strongly coupled dusty plasma is investigated in a simulation. A projectile's drift is driven by a constant force F. We characterize the random walk of the projectiles in the direction perpendicular to their drift. The perpendicular diffusion coefficient Dp⊥ is obtained from the simulation data. The force dependence of Dp⊥ is found to be a power law in a high force regime, but a constant at low forces. A mean kinetic energy Wp for perpendicular motion is also obtained. The diffusion coefficient is found to increase with Wp with a linear trend at higher energies, but an exponential trend at lower energies.

Some notes on hydrogen-related point defects and their role in the isotope exchange and electrical conductivity in olivine

NASA Astrophysics Data System (ADS)

Karato, Shun-ichiro

2015-11-01

Nominally anhydrous minerals such as olivine dissolve hydrogen in a variety of forms including free (or interstitial) proton (Hrad) and two protons trapped at the M-site ((2 H)M×). The strength of chemical bonding between protons and the surrounding atoms are different among different species, and consequently protons belonging to different species likely have different mobility (diffusion coefficients). I discuss the role of diffusion of protons in different species in the isotope exchange and hydrogen-assisted electrical conductivity adding a few notes to the previous work by Karato (2013) including a new way to test the model. I conclude that in the case of isotope exchange, the interaction among these species is strong because diffusion is heterogeneous, whereas there is no strong interaction among different species in electrical conduction where diffusion is homogeneous (in an infinite crystal). Consequently, the slowest diffusing species controls the rate of isotope exchange, whereas the fastest diffusing species controls electrical conductivity leading to a different temperature dependence of activation energy and anisotropy. This model explains the differences in the activation energy and anisotropy between isotope diffusion and electrical conductivity, and predicts that the mechanism of electrical conductivity changes with temperature providing an explanation for most of the discrepancies among different experimental observations at different temperatures except for those by Poe et al. (2010) who reported anomalously high water content dependence and highly anisotropic activation energy. When the results obtained at high temperatures are used, most of the geophysically observed high and highly anisotropic electrical conductivity in the asthenosphere can be explained without invoking partial melting.

Anomalous Transport of High Energy Cosmic Rays in Galactic Superbubbles

NASA Technical Reports Server (NTRS)

Barghouty, Nasser F.

2014-01-01

High-energy cosmic rays may exhibit anomalous transport as they traverse and are accelerated by a collection of supernovae explosions in a galactic superbubble. Signatures of this anomalous transport can show up in the particles' evolution and their spectra. In a continuous-time-random- walk (CTRW) model assuming standard diffusive shock acceleration theory (DSA) for each shock encounter, and where the superbubble (an OB stars association) is idealized as a heterogeneous region of particle sources and sinks, acceleration and transport in the superbubble can be shown to be sub-diffusive. While the sub-diffusive transport can be attributed to the stochastic nature of the acceleration time according to DSA theory, the spectral break appears to be an artifact of transport in a finite medium. These CTRW simulations point to a new and intriguing phenomenon associated with the statistical nature of collective acceleration of high energy cosmic rays in galactic superbubbles.

Expectations for high energy diffuse galactic neutrinos for different cosmic ray distributions

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

Pagliaroli, Giulia; Evoli, Carmelo; Villante, Francesco Lorenzo, E-mail: giulia.pagliaroli@gssi.infn.it, E-mail: carmelo.evoli@gssi.infn.it, E-mail: francesco.villante@lngs.infn.it

2016-11-01

The interaction of cosmic rays with the gas contained in our Galaxy is a guaranteed source of diffuse high energy neutrinos. We provide expectations for this component by considering different assumptions for the cosmic ray distribution in the Galaxy which are intended to cover the large uncertainty in cosmic ray propagation models. We calculate the angular dependence of the diffuse galactic neutrino flux and the corresponding rate of High Energy Starting Events in IceCube by including the effect of detector angular resolution. Moreover we discuss the possibility to discriminate the galactic component from an isotropic astrophysical flux. We show thatmore » a statistically significant excess of events from the galactic plane in present IceCube data would disfavour models in which the cosmic ray density is uniform , thus bringing relevant information on the cosmic ray radial distribution.« less

Simulation of energy-dependent electron diffusion processes in the Earth's outer radiation belt

DOE PAGES

Ma, Q.; Li, W.; Thorne, R. M.; ...

2016-04-28

The radial and local diffusion processes induced by various plasma waves govern the highly energetic electron dynamics in the Earth's radiation belts, causing distinct characteristics in electron distributions at various energies. In this study, we present our simulation results of the energetic electron evolution during a geomagnetic storm using the University of California, Los Angeles 3-D diffusion code. Following the plasma sheet electron injections, the electrons at different energy bands detected by the Magnetic Electron Ion Spectrometer (MagEIS) and Relativistic Electron Proton Telescope (REPT) instruments on board the Van Allen Probes exhibit a rapid enhancement followed by a slow diffusivemore » movement in differential energy fluxes, and the radial extent to which electrons can penetrate into depends on energy with closer penetration toward the Earth at lower energies than higher energies. We incorporate radial diffusion, local acceleration, and loss processes due to whistler mode wave observations to perform a 3-D diffusion simulation. Here, our simulation results demonstrate that chorus waves cause electron flux increase by more than 1 order of magnitude during the first 18 h, and the subsequent radial extents of the energetic electrons during the storm recovery phase are determined by the coupled radial diffusion and the pitch angle scattering by EMIC waves and plasmaspheric hiss. The radial diffusion caused by ULF waves and local plasma wave scattering are energy dependent, which lead to the observed electron flux variations with energy dependences. Lastly, this study suggests that plasma wave distributions in the inner magnetosphere are crucial for the energy-dependent intrusions of several hundred keV to several MeV electrons.« less

Surface-structured diffuser by iterative down-size molding with glass sintering technology.

PubMed

Lee, Xuan-Hao; Tsai, Jung-Lin; Ma, Shih-Hsin; Sun, Ching-Cherng

2012-03-12

In this paper, a down-size sintering scheme for making high-performance diffusers with micro structure to perform beam shaping is presented and demonstrated. By using down-size sintering method, a surface-structure film is designed and fabricated to verify the feasibility of the sintering technology, in which up to 1/8 dimension reduction has been achieved. Besides, a special impressing technology has been applied to fabricate diffuser film with various materials and the transmission efficiency is as high as 85% and above. By introducing the diffuser into possible lighting applications, the diffusers have been shown high performance in glare reduction, beam shaping and energy saving.

Observation of High-Frequency Electrostatic Waves in the Vicinity of the Reconnection Ion Diffusion Region by the Spacecraft of the Magnetospheric Multiscale (MMS) Mission

NASA Technical Reports Server (NTRS)

Zhou, M.; Ashour-Abdalla, M.; Berchem, J.; Walker, R. J.; Liang, H.; El-Alaoui, M.; Goldstein, M. L.; Lindqvist, P.-A.; Marklund, G.; Khotyaintsev, Y. V.;

Monte Carlo simulation of the back-diffusion of electrons in nitrogen

NASA Astrophysics Data System (ADS)

Radmilović-Radjenović, M.; Nina, A.; Nikitović, Ž.

2009-01-01

In this paper, the process of back-diffusion in nitrogen is studied by means of Monte Carlo simulations. In particular we analyze the influence of different aspects of back-diffusion in order to simplify the models of plasma displays, low pressure gas breakdown and detectors of high energy particles. The obtained simulation results show that the escape coefficient depends strongly on the reflection coefficient and the initial energy of electrons. It was also found that the back-diffusion range and number of collisions before returning to the cathode in nitrogen are smaller than those in argon for similar conditions.

Detailed stress tensor measurements in a centrifugal compressor vaneless diffuser

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

Pinarbasi, A.; Johnson, M.W.

1996-04-01

Detailed flow measurements have been made in the vaneless diffuser of a large low-speed centrifugal compressor using hot-wire anemometry. The three time mean velocity components and full stress tensor distributions have been determined on eight measurement plans within the diffuser. High levels of Reynolds stress result in the rapid mixing out of the blade wake. Although high levels of turbulent kinetic energy are found in the passage wake, they are not associated with strong Reynolds stresses and hence the passage wake mixes out only slowly. Low-frequency meandering of the wake position is therefore likely to be responsible for the highmore » kinetic energy levels. The anisotropic nature of the turbulence suggests that Reynolds stress turbulence models are required for CFD modeling of diffuser flows.« less

Diffusive transport of several hundred keV electrons in the Earth's slot region

NASA Astrophysics Data System (ADS)

Ma, Q.; Li, W.; Thorne, R. M.; Bortnik, J.

2017-12-01

We investigate the gradual diffusion of energetic electrons from the inner edge of the outer radiation belt into the slot region. The Van Allen Probes observed slow inward diffusion and decay of 200-600 keV electrons following the intense geomagnetic storm that occurred on 17 March 2013. During the 10-day non-disturbed period following the storm, the peak of electron fluxes gradually moved from L 2.7 to L 2.4, and the flux levels decreased by a factor of 2-4 depending on the electron energy. We simulated the radial intrusion and decay of electrons using a 3-dimentional diffusion code, which reproduced the energy-dependent transport of electrons from 100 keV to 1 MeV in the slot region. At energies of 100-200 keV, the electrons experience fast transport across the slot region due to the dominance of radial diffusion; at energies of 200-600 keV, the electrons gradually diffuse and decay in the slot region due to the comparable radial diffusion rate and pitch angle scattering rate by plasmaspheric hiss; at energies of E > 700 keV, the electrons stopped diffusing near the inner edge of outer radiation belt due to the dominant pitch angle scattering loss. In addition to plasmaspheric hiss, magnetosonic waves and VLF waves can cause the loss of high pitch angle electrons, relaxing the sharp `top-hat' shaped pitch angle distributions created by plasmaspheric hiss. Our simulation indicates the importance of radial diffusion and pitch angle scattering in forming the diffusive intrusion of energetic electrons across the slot region.

Diffusive Transport of Several Hundred keV Electrons in the Earth's Slot Region

NASA Astrophysics Data System (ADS)

Ma, Q.; Li, W.; Thorne, R. M.; Bortnik, J.; Reeves, G. D.; Spence, H. E.; Turner, D. L.; Blake, J. B.; Fennell, J. F.; Claudepierre, S. G.; Kletzing, C. A.; Kurth, W. S.; Hospodarsky, G. B.; Baker, D. N.

2017-10-01

We investigate the gradual diffusion of energetic electrons from the inner edge of the outer radiation belt into the slot region. The Van Allen Probes observed slow inward diffusion and decay of 200-600 keV electrons following the intense geomagnetic storm that occurred on 17 March 2013. During the 10 day nondisturbed period following the storm, the peak of electron fluxes gradually moved from L 2.7 to L 2.4, and the flux levels decreased by a factor of 2-4 depending on the electron energy. We simulated the radial intrusion and decay of electrons using a three-dimensional diffusion code, which reproduced the energy-dependent transport of electrons from 100 keV to 1 MeV in the slot region. At energies of 100-200 keV, the electrons experience fast transport across the slot region due to the dominance of radial diffusion; at energies of 200-600 keV, the electrons gradually diffuse and decay in the slot region due to the comparable rate of radial diffusion and pitch angle scattering by plasmaspheric hiss; at energies of E > 700 keV, the electrons stopped diffusing near the inner edge of outer radiation belt due to the dominant pitch angle scattering loss. In addition to plasmaspheric hiss, magnetosonic waves and VLF transmitters can cause the loss of high pitch angle electrons, relaxing the sharp "top-hat" shaped pitch angle distributions created by plasmaspheric hiss. Our simulation indicates the importance of balance between radial diffusion and loss through pitch angle scattering in forming the diffusive intrusion of energetic electrons across the slot region.

Recoil implantation of boron into silicon by high energy silicon ions

NASA Astrophysics Data System (ADS)

Shao, L.; Lu, X. M.; Wang, X. M.; Rusakova, I.; Mount, G.; Zhang, L. H.; Liu, J. R.; Chu, Wei-Kan

2001-07-01

A recoil implantation technique for shallow junction formation was investigated. After e-gun deposition of a B layer onto Si, 10, 50, or 500 keV Si ion beams were used to introduce surface deposited B atoms into Si by knock-on. It has been shown that recoil implantation with high energy incident ions like 500 keV produces a shallower B profile than lower energy implantation such as 10 keV and 50 keV. This is due to the fact that recoil probability at a given angle is a strong function of the energy of the primary projectile. Boron diffusion was showed to be suppressed in high energy recoil implantation and such suppression became more obvious at higher Si doses. It was suggested that vacancy rich region due to defect imbalance plays the role to suppress B diffusion. Sub-100 nm junction can be formed by this technique with the advantage of high throughput of high energy implanters.

Smagorinsky-type diffusion in a high-resolution GCM

NASA Astrophysics Data System (ADS)

Schaefer-Rolffs, Urs; Becker, Erich

2013-04-01

The parametrization of the (horizontal) momentum diffusion is a paramount component of a Global Circulation Model (GCM). Aside from friction in the boundary layer, a relevant fraction of kinetic energy is dissipated in the free atmosphere, and it is known that a linear harmonic turbulence model is not sufficient to obtain a reasonable simulation of the kinetic energy spectrum. Therefore, often empirical hyper-diffusion schemes are employed, regardless of disadvantages like the violation of energy conservation and the second law of thermodynamics. At IAP we have developed an improved parametrization of the horizontal diffusion that is based on Smagorinsky's nonlinear and energy conservation formulation. This approach is extended by the dynamic Smagorinsky model (DSM) of M. Germano. In this new scheme, the mixing length is no longer a prescribed parameter but calculated dynamically from the resolved flow such as to preserve scale invariance for the horizontal energy cascade. The so-called Germano identity is solved by a tensor norm ansatz which yields a positive definite frictional heating. We present results from an investigation using the DSM as a parametrization of horizontal diffusion in a high-resolution version of the Kühlungborn Mechanistic general Circulation Model (KMCM) with spectral truncation at horizontal wavenumber 330. The DSM calculates the Smagorinsky parameter cS independent from the resolution scale. We find that this method yields an energy spectrum that exhibits a pronounced transition from a synoptic -3 to a mesoscale -5-3 slope at wavenumbers around 50. At the highest wavenumber end, a behaviour similar to that often obtained by tuning the hyper-diffusion is achieved self-consistently. This result is very sensitive to the explicit choice of the test filter in the DSM.

Quantifying the Precipitation Loss of Radiation Belt Electrons during a Rapid Dropout Event

NASA Astrophysics Data System (ADS)

Pham, K. H.; Tu, W.; Xiang, Z.

2017-12-01

Relativistic electron flux in the radiation belt can drop by orders of magnitude within the timespan of hours. In this study, we used the drift-diffusion model that includes azimuthal drift and pitch angle diffusion of electrons to simulate low-altitude electron distribution observed by POES/MetOp satellites for rapid radiation belt electron dropout event occurring on May 1, 2013. The event shows fast dropout of MeV energy electrons at L>4 over a few hours, observed by the Van Allen Probes mission. By simulating the electron distributions observed by multiple POES satellites, we resolve the precipitation loss with both high spatial and temporal resolution and a range of energies. We estimate the pitch angle diffusion coefficients as a function of energy, pitch angle, and L-shell, and calculate corresponding electron lifetimes during the event. The simulation results show fast electron precipitation loss at L>4 during the electron dropout, with estimated electron lifetimes on the order of half an hour for MeV energies. The electron loss rate show strong energy dependence with faster loss at higher energies, which suggest that this dropout event is dominated by quick and localized scattering process that prefers higher energy electrons. The estimated pitch angle diffusion rates from the model are then compared with in situ wave measurements from Van Allen Probes to uncover the underlying wave-particle-interaction mechanisms that are responsible for the fast electron precipitation. Comparing the resolved precipitation loss with the observed electron dropouts at high altitudes, our results will suggest the relative role of electron precipitation loss and outward radial diffusion to the radiation belt dropouts during storm and non-storm times, in addition to its energy and L dependence.

Combination of acoustical radiosity and the image source method.

PubMed

Koutsouris, Georgios I; Brunskog, Jonas; Jeong, Cheol-Ho; Jacobsen, Finn

2013-06-01

A combined model for room acoustic predictions is developed, aiming to treat both diffuse and specular reflections in a unified way. Two established methods are incorporated: acoustical radiosity, accounting for the diffuse part, and the image source method, accounting for the specular part. The model is based on conservation of acoustical energy. Losses are taken into account by the energy absorption coefficient, and the diffuse reflections are controlled via the scattering coefficient, which defines the portion of energy that has been diffusely reflected. The way the model is formulated allows for a dynamic control of the image source production, so that no fixed maximum reflection order is required. The model is optimized for energy impulse response predictions in arbitrary polyhedral rooms. The predictions are validated by comparison with published measured data for a real music studio hall. The proposed model turns out to be promising for acoustic predictions providing a high level of detail and accuracy.

Design of an efficient space constrained diffuser for supercritical CO2 turbines

NASA Astrophysics Data System (ADS)

Keep, Joshua A.; Head, Adam J.; Jahn, Ingo H.

2017-03-01

Radial inflow turbines are an arguably relevant architecture for energy extraction from ORC and supercritical CO 2 power cycles. At small scale, design constraints can prescribe high exit velocities for such turbines, which lead to high kinetic energy in the turbine exhaust stream. The inclusion of a suitable diffuser in a radial turbine system allows some exhaust kinetic energy to be recovered as static pressure, thereby ensuring efficient operation of the overall turbine system. In supercritical CO 2 Brayton cycles, the high turbine inlet pressure can lead to a sealing challenge if the rotor is supported from the rotor rear side, due to the seal operating at rotor inlet pressure. An alternative to this is a cantilevered layout with the rotor exit facing the bearing system. While such a layout is attractive for the sealing system, it limits the axial space claim of any diffuser. Previous studies into conical diffuser geometries for supercritical CO 2 have shown that in order to achieve optimal static pressure recovery, longer geometries of a shallower cone angle are necessitated when compared to air. A diffuser with a combined annular-radial arrangement is investigated as a means to package the aforementioned geometric characteristics into a limited space claim for a 100kW radial inflow turbine. Simulation results show that a diffuser of this design can attain static pressure rise coefficients greater than 0.88. This confirms that annular-radial diffusers are a viable design solution for supercritical CO2 radial inflow turbines, thus enabling an alternative cantilevered rotor layout.

Subcontract Report: Diffusion Mechanisms and Bond Dynamics in Solid Electrolyte Ion-Conductors

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

Zevgolis, A.; Hall, A.; Alvez, T.

2017-10-03

We employ first-principles molecular dynamics simulations and Maximally Localized Wannier Function (MLWF) analysis to explore how halide substitution and nano-phase microstructures affect diffusivity, through the activation energy barrier - E a and D 0, in the solid electrolyte Li 3InBr 6-xCl x. We find that nano-phase microstructures with x=3 (50-50 Br-Cl) mixed composition have a higher diffusivity compared to x=2 and x=3 solid solutions. There is a positive linear relationship between ln(D 0.) and E a, which suggests that for superionic conductivity optimizing both the activation energy and the D 0 is important. Bond frustration due to mismatch in crystalmore » geometry and ideal coordination number leads to especially high diffusivity through a high D 0 in the x=3 composition.« less

Fabrication of lanthanum-doped thorium dioxide by high-energy ball milling and spark plasma sintering

NASA Astrophysics Data System (ADS)

Scott, Spencer M.; Yao, Tiankai; Lu, Fengyuan; Xin, Guoqing; Zhu, Weiguang; Lian, Jie

2017-03-01

High-energy ball milling was used to synthesize Th1-xLaxO2-0.5x (x = 0.09, 0.23) solid solutions, as well as improve the sinterability of ThO2 powders. Dense La-doped ThO2 pellets with theoretical density above 94% were consolidated by spark plasma sintering at temperatures above 1400 °C for 20 min, and the densification behavior and the non-equilibrium effects on phase and structure were investigated. A lattice contraction of the SPS-densified pellets occurred with increasing ball milling duration, and a secondary phase with increased La-content was observed in La-doped pellets. A dependence on the La-content and sintering duration for the onset of localized phase segregation has been proposed. The effects of high-energy ball milling, La-content, and phase formation on the thermal diffusivity were also studied for La-doped ThO2 pellets by laser flash measurement. Increasing La-content and high energy ball milling time decreases thermal diffusivity; while the sintering peak temperature and holding time beyond 1600 °C dramatically altered the temperature dependence of the thermal diffusivity beyond 600 °C.

Molecular dynamics simulations of substitutional diffusion

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

Zhou, Xiaowang; Jones, Reese E.; Gruber, Jacob

2016-12-18

In atomistic simulations, diffusion energy barriers are usually calculated for each atomic jump path using a nudged elastic band method. Practical materials often involve thousands of distinct atomic jump paths that are not known a priori. Hence, it is often preferred to determine an overall diffusion energy barrier and an overall pre-exponential factor from the Arrhenius equation constructed through molecular dynamics simulations of mean square displacement of the diffusion species at different temperatures. This approach has been well established for interstitial diffusion, but not for substitutional diffusion at the same confidence. Using In 0.1 Ga 0.9 N as an example,more » we have identified conditions where molecular dynamics simulations can be used to calculate highly converged Arrhenius plots for substitutional alloys. As a result, this may enable many complex diffusion problems to be easily and reliably studied in the future using molecular dynamics, provided that moderate computing resources are available.« less

Retention and diffusion of H, He, O, C impurities in Be

NASA Astrophysics Data System (ADS)

Zhang, Pengbo; Zhao, Jijun; Wen, Bin

2012-04-01

We report the energetics and diffusion behavior of H, He, O, and C impurities in beryllium as fusion materials from first-principles calculations. Among the six interstitial sites in Be, the basal tetrahedral one is most stable for H, He, O, while C prefers to occupy an octahedral site. Solution of O impurity in Be is an exothermic process with solution energy of -2.37 eV, whereas solution of H, C and He is an endothermic process (solution energy: 1.55 eV, 2.46 eV, and 5.70 eV, respectively). Overall speaking, these impurities prefer to diffuse along longer paths. The H and O impurities share the same out-of-plane diffusion path via basal tetrahedral sites, while the He and C impurities in Be mainly diffuse via basal tetrahedral and octahedral sites along the (0 0 1) plane. Diffusion of He in Be is easiest with a lowest barrier of 0.14 eV; whereas H diffusion in Be is also rather fast with migration energies of 0.4 eV. On the contrary, diffusion of C and O impurities is more difficult because of strong bonding with lattice atoms and high energy barriers of 0.42 and 1.63 eV, respectively. Our theoretical results provide the fundamental parameters for understanding the impurity aggregation and bubble formation in early stage of irradiation damage.

Ag out-surface diffusion in crystalline SiC with an effective SiO 2 diffusion barrier

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

Xue, H.; Xiao, H. Y.; Zhu, Z.

2015-05-07

For applications of tristructural isotropic (TRISO) fuel particles in high temperature reactors, release of radioactive Ag isotope ( 110mAg) through the SiC coating layer is a safety concern. In order to understand the diffusion mechanism, Ag ion implantations near the surface and in the bulk were performed by utilizing different ion energies and energy-degrader foils. High temperature annealing was carried out on the as-irradiated samples to study the possible out-surface diffusion. Before and after annealing, Rutherford backscattering spectrometry (RBS) and secondary ion mass spectrometry (SIMS) measurements were employed to obtain the elemental profiles of the implanted samples. Our results suggestmore » little migration of buried Ag in the bulk, and an out-diffusion of the implanted Ag in the near-surface region of single crystal SiC. It is also found that a SiO 2 layer, which was formed during annealing, may serve as an effective barrier to reduce or prevent Ag out diffusion through the SiC coating layer.« less

Ag Out-surface Diffusion In Crystalline SiC With An Effective SiO2 Diffusion Barrier

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

Xue, H.; Xiao, Haiyan Y.; Zhu, Zihua

2015-09-01

For applications of tristructural isotropic (TRISO) fuel particles in high temperature reactors, release of radioactive Ag isotope (110mAg) through the SiC coating layer is a safety concern. To understand the diffusion mechanism, Ag ion implantations near the surface and in the bulk were performed by utilizing different ion energies and energy-degrader foils. High temperature annealing was carried out on the as-irradiated samples to study the possible out-surface diffusion. Before and after annealing, Rutherford backscattering spectrometry (RBS) and secondary ion mass spectrometry (SIMS) measurements were employed to obtain the elemental profiles of the implanted samples. The results suggest little migration ofmore » buried Ag in the bulk, and an out-diffusion of the implanted Ag in the near-surface region of single crystal SiC. It is also found that a SiO2 layer, which was formed during annealing, may serve as an effective barrier to reduce or prevent Ag out diffusion through the SiC coating layer.« less

Granularity of the Diffuse Background Observed

NASA Technical Reports Server (NTRS)

Gruber, D. E.; MacDonald, D.; Rothschild, R. E.; Boldt, E.; Mushotzky, R. F.; Fabian, A. C.

1995-01-01

First results are reported from a program for measuring the field-to-field fluctuation level of the cosmic diffuse background by using differences between the two background positions of each deep exposure with the High Energy X-ray Timing Experiment (HEXTE) instrument on the Remote X Ray Timing Explorer (RXTE). With 8 million live seconds accumulated to date a fluctuation level on the 15-25 keV band is observed which is consistent with extrapolations from the High Energy Astrophysical Observatory-1 (HEAO-1) measurements. Positive results are expected eventually at higher energies. Models of (active galactic nuclei) AGN origin will eventually be constrained by this program.

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

DOE PAGES

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

2012-11-09

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

Recent progress in high-output-voltage silicon solar cells

NASA Technical Reports Server (NTRS)

Muelenberg, A.; Arndt, R. A.; Allison, J. F.; Weizer, V.

1980-01-01

The status of the technology associated with the development of high output voltage silicon solar cells is reported. The energy conversion efficiency of a double diffusion process is compared to that of a single diffusion process. The efficiency of a 0.1 ohm/cm solar cell is characterized both before and after covering.

The Tunka-Grande experiment

NASA Astrophysics Data System (ADS)

Monkhoev, R. D.; Budnev, N. M.; Chiavassa, A.; Dyachok, A. N.; Gafarov, A. R.; Gress, O. A.; Gress, T. I.; Grishin, O. G.; Ivanova, A. L.; Kalmykov, N. N.; Kazarina, Yu. A.; Korosteleva, E. E.; Kozhin, V. A.; Kuzmichev, L. A.; Lenok, V. V.; Lubsandorzhiev, B. K.; Lubsandorzhiev, N. B.; Mirgazov, R. R.; Mirzoyan, R.; Osipova, E. A.; Pakhorukov, A. L.; Panasyuk, M. I.; Pankov, L. V.; Poleschuk, V. A.; Popova, E. G.; Postnikov, E. B.; Prosin, V. V.; Ptuskin, V. S.; Pushnin, A. A.; Samoliga, V. S.; Semeney, Y. A.; Sveshnikova, L. G.; Silaev, A. A.; Silaev, A. A., Jr.; Skurikhin, A. V.; Sulakov, V. P.; Tabolenko, V. A.; Voronin, D. M.; Fedorov, O. L.; Spiering, C.; Zagorodnikov, A. V.; Zhurov, D. P.; Zurbanov, V. L.

2017-06-01

The investigation of energy spectrum and mass composition of primary cosmic rays in the energy range 1016-1018 eV and the search for diffuse cosmic gamma rays are of the great interest for understanding mechanisms and nature of high-energy particle sources, the problem of great importance in modern astrophysics. Tunka-Grande scintillator array is a part of the experimental complex TAIGA (Tunka Advanced Instrument for Cosmic Ray and Gamma Astronomy) which is located in the Tunka Valley, about 50 km from Lake Baikal. The purpose of this array is the study of diffuse gamma rays and cosmic rays of ultra-high energies by detecting extensive air showers. We describe the design, specifications of the read-out, data acquisition (DAQ) and control systems of the array.

O(minus 2) grain boundary diffusion and grain growth in pure dense MgO

NASA Technical Reports Server (NTRS)

Kapadia, C. M.; Leipold, M. H.

1973-01-01

Grain growth behavior in fully dense compacts of MgO of very high purity was studied, and the results compared with other similar behaving materials. The activation energy for the intrinsic self-diffusion of Mg(2minus) is discussed along with the grain boundary diffusion of O(2minus). Grain boundary diffusion of O(2minus) is proposed as the controlling mechanism for grain growth.

Surface diffusion in homoepitaxial SrTiO3 thin films

NASA Astrophysics Data System (ADS)

Woo, Chang-Su; Chu, Kanghyun; Song, Jong-Hyun; Yang, Chan-Ho; Charm Lab Team; Nano Spintronics Lab Collaboration

The development of growth techniques such as molecular beam epitaxy (MBE) and pulsed laser deposition (PLD) has facilitated growths of complex oxide thin films at the atomic level .... Systematic studies on surface diffusion process of adatoms using theoretical and experimental methods allow us to understand growth mechanism enabling atomically flat thin film surface. In this presentation, we introduce the synthesis of homoepitaxial SrTiO3 thin films using a PLD equipped with reflection of high energy electron diffraction (RHEED). We determine the surface diffusion time as a function of growth temperature and extract the activation energy of diffusion on the surface by in-situ monitoring the RHEED intensity recovery during the film deposition. From the extracted experimental results, we discuss the microscopic mechanism of the diffusion process

Effect of EMIC Wave Normal Angle Distribution on Relativistic Electron Scattering in Outer RB

NASA Technical Reports Server (NTRS)

Khazanov, G. V.; Gamayunov, K. V.

2007-01-01

We present the equatorial and bounce average pitch angle diffusion coefficients for scattering of relativistic electrons by the H+ mode of EMIC waves. Both the model (prescribed) and self consistent distributions over the wave normal angle are considered. The main results of our calculation can be summarized as follows: First, in comparison with field aligned waves, the intermediate and highly oblique waves reduce the pitch angle range subject to diffusion, and strongly suppress the scattering rate for low energy electrons (E less than 2 MeV). Second, for electron energies greater than 5 MeV, the |n| = 1 resonances operate only in a narrow region at large pitch-angles, and despite their greatest contribution in case of field aligned waves, cannot cause electron diffusion into the loss cone. For those energies, oblique waves at |n| greater than 1 resonances are more effective, extending the range of pitch angle diffusion down to the loss cone boundary, and increasing diffusion at small pitch angles by orders of magnitude.

Molecular dynamics study of strain-induced diffusivity of nitrogen in pure iron nanocrystalline

NASA Astrophysics Data System (ADS)

Mohammadzadeh, Roghayeh; Razmara, Naiyer; Razmara, Fereshteh

2016-12-01

In the present study, the self-diffusion process of nitrogen in pure iron nanocrystalline under strain conditions has been investigated by Molecular Dynamics (MD). The interactions between particles are modeled using Modified Embedded Atom Method (MEAM). Mean Square Displacement (MSD) of nitrogen in iron structure under strain is calculated. Strain is applied along [ 11 2 ¯ 0 ] and [ 0001 ] directions in both tensile and compression conditions. The activation energy and pre-exponential diffusion factor for nitrogen diffusion is comparatively high along [ 0001 ] direction of compressed structure of iron. The strain-induced diffusion coefficient at 973 K under the compression rate of 0.001 Å/ps along [ 0001 ] direction is about 6.72E-14 m2/s. The estimated activation energy of nitrogen under compression along [ 0001 ] direction is equal to 12.39 kcal/mol. The higher activation energy might be due to the fact that the system transforms into a more dense state when compressive stress is applied.

Molecular dynamics analysis of diffusion of uranium and oxygen ions in uranium dioxide

NASA Astrophysics Data System (ADS)

Arima, T.; Yoshida, K.; Idemitsu, K.; Inagaki, Y.; Sato, I.

2010-03-01

Diffusion behaviours of oxygen and uranium were evaluated for bulk and grain-boundaries of uranium dioxide using the molecular dynamics (MD) simulation. It elucidated that oxygen behaved like liquid in superionic state at high temperatures and migrated on sub-lattice sites accompanying formation of lattice defects such as Frenkel defects at middle temperatures. Formation energies of Frenkel and Shottky defects were compared to literature data, and migration energies of oxygen and uranium were estimated by introducing vacancies into the supercell. For grain-boundaries (GB) modelled by the coincidence-site lattice theory, MD calculations showed that GB energy and diffusivities of oxygen and uranium increased with the misorientation angle. By analysing GB structures such as pair-correlation functions, it also showed that the disordered phase was observed for uranium as well as oxygen in GBs especially for a large misorientation angle such as S5 GB. Hence, GB diffusion was much larger than bulk diffusion for oxygen and uranium.

Quantum close coupling calculation of transport and relaxation properties for Hg-H2 system

NASA Astrophysics Data System (ADS)

Nemati-Kande, Ebrahim; Maghari, Ali

2016-11-01

Quantum mechanical close coupling calculation of the state-to-state transport and relaxation cross sections have been done for Hg-H2 molecular system using a high-level ab initio potential energy surface. Rotationally averaged cross sections were also calculated to obtain the energy dependent Senftleben-Beenakker cross sections at the energy range of 0.005-25,000 cm-1. Boltzmann averaging of the energy dependent Senftleben-Beenakker cross sections showed the temperature dependency over a wide temperature range of 50-2500 K. Interaction viscosity and diffusion coefficients were also calculated using close coupling cross sections and full classical Mason-Monchick approximation. The results were compared with each other and with the available experimental data. It was found that Mason-Monchick approximation for viscosity is more reliable than diffusion coefficient. Furthermore, from the comparison of the experimental diffusion coefficients with the result of the close coupling and Mason-Monchick approximation, it was found that the Hg-H2 potential energy surface used in this work can reliably predict diffusion coefficient data.

Diffusion anisotropy of poor metal solute atoms in hcp-Ti

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

Scotti, Lucia, E-mail: lxs234@bham.ac.uk; Mottura, Alessandro, E-mail: a.mottura@bham.ac.uk

2015-05-28

Atom migration mechanisms influence a wide range of phenomena: solidification kinetics, phase equilibria, oxidation kinetics, precipitation of phases, and high-temperature deformation. In particular, solute diffusion mechanisms in α-Ti alloys can help explain their excellent high-temperature behaviour. The purpose of this work is to study self- and solute diffusion in hexagonal close-packed (hcp)-Ti, and its anisotropy, from first-principles using the 8-frequency model. The calculated diffusion coefficients show that diffusion energy barriers depend more on bonding characteristics of the solute rather than the size misfit with the host, while the extreme diffusion anisotropy of some solute elements in hcp-Ti is a resultmore » of the bond angle distortion.« less

JPRS Report, Science and Technology, Europe.

DTIC Science & Technology

1989-06-16

nature of their central energy sources, to the complex distribution of gases around the nucleus and possibly to understanding the origin of the diffuse...development. CCD’s are ideal for single photon X-ray imaging and spectroscopy. They have a high quantum efficiency over a broad energy range, high spatial...resolution, low readout noise, and an energy resolution approaching 100 at high energy levels. Reflection gratings have been chosen for XMM rather

Apatite U-Pb thermochronolgy applied to complex geological settings - insights from geo/thermochronology and geochemistry

NASA Astrophysics Data System (ADS)

Paul, Andre; Spikings, Richard; Ulyanov, Alexey; Chew, David

2016-04-01

Application of high temperature (>350oC) thermochronology is limited to the U-Pb system of accessory minerals, such as apatite, under the assumption that radiogenic lead is lost to thermally activated volume diffusion into an infinite reservoir. Cochrane et al. (2015) have demonstrated a working example from the northern Andes of South America. Predictions from volume diffusion theory were compared with measured single grain U-Pb date correlated to shortest diffusion radius and in-situ profiles measured by LA-ICP-MS. Results from both techniques were found to be in agreement with predictions from thermally activated, volume diffusion. However, outliers from the ID-TIMS data suggested some complexity, as grains were found to be too young relative to their diffusion radius. Interaction of multiple processes can be responsible for the alteration of apatite U-Pb dates such as: (1) metamorphic (over)growth, (2) fluid aided alteration/recrystallization and (3) metamictization and fracturing of the grain. Further, predictions from volume diffusion rely on the input parameters: (a) diffusivity, (b) activation energy and (c) shortest diffusion radius. Diffusivity and activation energy are potentially influenced by the chemical composition and subsequent changes in crystal structure. Currently there is one value for diffusion parameter and activation energy established for (Durango) apatite (Cherniak et al., 1991). Correlation between diffusivity/activation energy and composition has not been established. We investigate if correlations exist between diffusivity/activation energy and composition by obtaining single grain apatite U-Pb date and chemical compostion and correlating these to their diffusion radius. We test the consistency of apatite closure temperature, by comparing the apatite U-Pb dates with lower temperature thermochronometers such as white mica and K-feldspar Ar/Ar and by petrographic observations. We test if chemical information can be a proxy to identify metamorphic (over)growth and fluid aided alteration/recrystallization. We seek to evaluate if apatite U-Pb thermochronology can be applied to a broad range of rock types and geological environments or if limitations must be drawn.

Ultra-broadband and planar sound diffuser with high uniformity of reflected intensity

NASA Astrophysics Data System (ADS)

Fan, Xu-Dong; Zhu, Yi-Fan; Liang, Bin; Yang, Jing; Yang, Jun; Cheng, Jian-Chun

2017-09-01

Schroeder diffusers, as a classical design of acoustic diffusers proposed over 40 years ago, play key roles in many practical scenarios ranging from architectural acoustics to noise control to particle manipulation. Despite the great success of conventional acoustic diffusers, it is still worth pursuing ideal acoustic diffusers that are essentially expected to produce perfect sound diffuse reflection within the unlimited bandwidth. Here, we propose a different mechanism for designing acoustic diffusers to overcome the basic limits in intensity uniformity and working bandwidth in the previous designs and demonstrate a practical implementation by acoustic metamaterials with dispersionless phase-steering capability. In stark contrast to the existing production of diffuse fields relying on random scattering of sound energy by using a specific mathematical number sequence of periodically distributed unit cells, we directly mold the reflected wavefront into the desired shape by precisely manipulating the local phases of individual subwavelength metastructures. We also benchmark our design via numerical simulation with a commercially available Schroeder diffuser, and the results verify that our proposed diffuser scatters incident acoustic energy into all directions more uniformly within an ultra-broad band regardless of the incident angle. Furthermore, our design enables further improvement of the working bandwidth just by simply downscaling each individual element. With ultra-broadband functionality and high uniformity of reflected intensity, our metamaterial-based production of the diffusive field opens a route to the design and application of acoustic diffusers and may have a significant impact on various fields such as architectural acoustics and medical ultrasound imaging/treatment.

Fermi Gamma-Ray Space Telescope: Science Highlights for the First 8 Months

NASA Technical Reports Server (NTRS)

Moiseev, Alexander

2010-01-01

The Fermi Gamma-ray Space Telescope was launched on June 11, 2008 and since August 2008 has successfully been conducting routine science observations of high energy phenomena in the gamma-ray sky. A number of exciting discoveries have been made during its first year of operation, including blazar flares, high-energy gamma-ray bursts, and numerous new,gamma-ray sources of different types, among them pulsars and Active Galactic Nuclei (AGN). fermi-LAT also performed accurate mea.<;urement of the diffuse gamma-radiation which clarifies the Ge V excess reported by EGRET almost 10 years ago, high precision measurement of the high energy electron spectrum, and other observations. An overview of the observatory status and recent results as of April 30, 2009, are presented. Key words: gamma-ray astronomy, cosmic rays, gamma-ray burst, pulsar, blazar. diffuse gamma-radiation

Diffusive Transport of Several Hundred keV Electrons in the Earth's Slot Region

DOE PAGES

Ma, Q.; Li, W.; Thorne, R. M.; ...

2017-09-29

Here, we investigate the gradual diffusion of energetic electrons from the inner edge of the outer radiation belt into the slot region. The Van Allen Probes observed slow inward diffusion and decay of ~200–600 keV electrons following the intense geomagnetic storm that occurred on 17 March 2013. During the 10 day nondisturbed period following the storm, the peak of electron fluxes gradually moved from L ~ 2.7 to L ~ 2.4, and the flux levels decreased by a factor of ~2–4 depending on the electron energy. We simulated the radial intrusion and decay of electrons using a three–dimensional diffusion code,more » which reproduced the energy–dependent transport of electrons from ~100 keV to 1 MeV in the slot region. At energies of 100–200 keV, the electrons experience fast transport across the slot region due to the dominance of radial diffusion; at energies of 200–600 keV, the electrons gradually diffuse and decay in the slot region due to the comparable rate of radial diffusion and pitch angle scattering by plasmaspheric hiss; at energies of E > 700 keV, the electrons stopped diffusing near the inner edge of outer radiation belt due to the dominant pitch angle scattering loss. In addition to plasmaspheric hiss, magnetosonic waves and VLF transmitters can cause the loss of high pitch angle electrons, relaxing the sharp “top–hat” shaped pitch angle distributions created by plasmaspheric hiss. Our simulation indicates the importance of balance between radial diffusion and loss through pitch angle scattering in forming the diffusive intrusion of energetic electrons across the slot region.« less

A Numerical Assessment of Cosmic-Ray Energy Diffusion through Turbulent Media

NASA Astrophysics Data System (ADS)

Fatuzzo, M.; Melia, F.

2014-04-01

How and where cosmic rays are produced, and how they diffuse through various turbulent media, represent fundamental problems in astrophysics with far-reaching implications, both in terms of our theoretical understanding of high-energy processes in the Milky Way and beyond, and the successful interpretation of space-based and ground based GeV and TeV observations. For example, recent and ongoing detections, e.g., by Fermi (in space) and HESS (in Namibia), of γ-rays produced in regions of dense molecular gas hold important clues for both processes. In this paper, we carry out a comprehensive numerical investigation of relativistic particle acceleration and transport through turbulent magnetized environments in order to derive broadly useful scaling laws for the energy diffusion coefficients.

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

NASA Astrophysics Data System (ADS)

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

2018-05-01

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

The Spectrum of Isotropic Diffuse Gamma-Ray Emission Between 100 Mev and 820 Gev

NASA Technical Reports Server (NTRS)

Ackermann, M.; Ajello, M.; Albert, A.; Atwood, W. B.; Baldini, L.; Ballet, J.; Barbiellini, G.; Bastieri, D.; Brandt, T. J.; Hays, E.;

Lipid diffusion in alcoholic environment.

PubMed

Rifici, Simona; Corsaro, Carmelo; Crupi, Cristina; Nibali, Valeria Conti; Branca, Caterina; D'Angelo, Giovanna; Wanderlingh, Ulderico

2014-08-07

We have studied the effects of a high concentration of butanol and octanol on the phase behavior and on the lateral mobility of 1,2-palmitoyl-sn-glycero-3-phosphocholine (DPPC) by means of differential scanning calorimetry and pulsed-gradient stimulated-echo (PGSTE) NMR spectroscopy. A lowering of the lipid transition from the gel to the liquid-crystalline state for the membrane-alcohol systems has been observed. NMR measurements reveal three distinct diffusions in the DPPC-alcohol systems, characterized by a high, intermediate, and slow diffusivity, ascribed to the water, the alcohol, and the lipid, respectively. The lipid diffusion process is promoted in the liquid phase while it is hindered in the interdigitated phase due to the presence of alcohols. Furthermore, in the interdigitated phase, lipid lateral diffusion coefficients show a slight temperature dependence. To the best of our knowledge, this is the first time that lateral diffusion coefficients on alcohol with so a long chain, and at low temperatures, are reported. By the Arrhenius plots of the temperature dependence of the diffusion coefficients, we have evaluated the apparent activation energy in both the liquid and in the interdigitated phase. The presence of alcohol increases this value in both phases. An explanation in terms of a free volume model that takes into account also for energy factors is proposed.

Giant Acceleration of Diffusion Observed in a Single-Molecule Experiment on F(1)-ATPase.

PubMed

Hayashi, Ryunosuke; Sasaki, Kazuo; Nakamura, Shuichi; Kudo, Seishi; Inoue, Yuichi; Noji, Hiroyuki; Hayashi, Kumiko

2015-06-19

The giant acceleration (GA) of diffusion is a universal phenomenon predicted by the theoretical analysis given by Reimann et al. [Phys. Rev. Lett. 87, 010602 (2001)]. Here we apply the theory of the GA of diffusion to a single-molecule experiment on a rotary motor protein, F(1), which is a component of F(o)F(1) adenosine triphosphate synthase. We discuss the energetic properties of F(1) and identify a high energy barrier of the rotary potential to be 20k(B)T, with the condition that the adenosine diphosphates are tightly bound to the F(1) catalytic sites. To conclude, the GA of diffusion is useful for measuring energy barriers in nonequilibrium and single-molecule experiments.

Giant Acceleration of Diffusion Observed in a Single-Molecule Experiment on F1-ATPase

NASA Astrophysics Data System (ADS)

Hayashi, Ryunosuke; Sasaki, Kazuo; Nakamura, Shuichi; Kudo, Seishi; Inoue, Yuichi; Noji, Hiroyuki; Hayashi, Kumiko

2015-06-01

The giant acceleration (GA) of diffusion is a universal phenomenon predicted by the theoretical analysis given by Reimann et al. [Phys. Rev. Lett. 87, 010602 (2001)]. Here we apply the theory of the GA of diffusion to a single-molecule experiment on a rotary motor protein, F1 , which is a component of Fo F1 adenosine triphosphate synthase. We discuss the energetic properties of F1 and identify a high energy barrier of the rotary potential to be 20 kBT , with the condition that the adenosine diphosphates are tightly bound to the F1 catalytic sites. To conclude, the GA of diffusion is useful for measuring energy barriers in nonequilibrium and single-molecule experiments.

Effects of variable specific heat on energy transfer in a high-temperature supersonic channel flow

NASA Astrophysics Data System (ADS)

Chen, Xiaoping; Li, Xiaopeng; Dou, Hua-Shu; Zhu, Zuchao

2018-05-01

An energy transfer mechanism in high-temperature supersonic turbulent flow for variable specific heat (VSH) condition through turbulent kinetic energy (TKE), mean kinetic energy (MKE), turbulent internal energy (TIE) and mean internal energy (MIE) is proposed. The similarities of energy budgets between VSH and constant specific heat (CSH) conditions are investigated by introducing a vibrational energy excited degree and considering the effects of fluctuating specific heat. Direct numerical simulation (DNS) of temporally evolving high-temperature supersonic turbulent channel flow is conducted at Mach number 3.0 and Reynolds number 4800 combined with a constant dimensional wall temperature 1192.60 K for VSH and CSH conditions to validate the proposed energy transfer mechanism. The differences between the terms in the two kinetic energy budgets for VSH and CSH conditions are small; however, the magnitude of molecular diffusion term for VSH condition is significantly smaller than that for CSH condition. The non-negligible energy transfer is obtained after neglecting several small terms of diffusion, dissipation and compressibility related. The non-negligible energy transfer involving TIE includes three processes, in which energy can be gained from TKE and MIE and lost to MIE. The same non-negligible energy transfer through TKE, MKE and MIE is observed for both the conditions.

Radiative Energy Budgets of Phototrophic Surface-Associated Microbial Communities and their Photosynthetic Efficiency Under Diffuse and Collimated Light

PubMed Central

Lichtenberg, Mads; Brodersen, Kasper E.; Kühl, Michael

2017-01-01

We investigated the radiative energy budgets of a heterogeneous photosynthetic coral reef sediment and a compact uniform cyanobacterial biofilm on top of coastal sediment. By combining electrochemical, thermocouple and fiber-optic microsensor measurements of O2, temperature and light, we could calculate the proportion of the absorbed light energy that was either dissipated as heat or conserved by photosynthesis. We show, across a range of different incident light regimes, that such radiative energy budgets are highly dominated by heat dissipation constituting up to 99.5% of the absorbed light energy. Highest photosynthetic energy conservation efficiency was found in the coral sediment under low light conditions and amounted to 18.1% of the absorbed light energy. Additionally, the effect of light directionality, i.e., diffuse or collimated light, on energy conversion efficiency was tested on the two surface-associated systems. The effects of light directionality on the radiative energy budgets of these phototrophic communities were not unanimous but, resulted in local spatial differences in heat-transfer, gross photosynthesis, and light distribution. The light acclimation index, Ek, i.e., the irradiance at the onset of saturation of photosynthesis, was >2 times higher in the coral sediment compared to the biofilm and changed the pattern of photosynthetic energy conservation under light-limiting conditions. At moderate to high incident irradiances, the photosynthetic conservation of absorbed energy was highest in collimated light; a tendency that changed in the biofilm under sub-saturating incident irradiances, where higher photosynthetic efficiencies were observed under diffuse light. The aim was to investigate how the physical structure and light propagation affected energy budgets and light utilization efficiencies in loosely organized vs. compact phototrophic sediment under diffuse and collimated light. Our results suggest that the optical properties and the structural organization of phytoelements are important traits affecting the photosynthetic efficiency of biofilms and sediments. PMID:28400749

Radiative Energy Budgets of Phototrophic Surface-Associated Microbial Communities and their Photosynthetic Efficiency Under Diffuse and Collimated Light.

PubMed

Lichtenberg, Mads; Brodersen, Kasper E; Kühl, Michael

2017-01-01

We investigated the radiative energy budgets of a heterogeneous photosynthetic coral reef sediment and a compact uniform cyanobacterial biofilm on top of coastal sediment. By combining electrochemical, thermocouple and fiber-optic microsensor measurements of O 2 , temperature and light, we could calculate the proportion of the absorbed light energy that was either dissipated as heat or conserved by photosynthesis. We show, across a range of different incident light regimes, that such radiative energy budgets are highly dominated by heat dissipation constituting up to 99.5% of the absorbed light energy. Highest photosynthetic energy conservation efficiency was found in the coral sediment under low light conditions and amounted to 18.1% of the absorbed light energy. Additionally, the effect of light directionality, i.e., diffuse or collimated light, on energy conversion efficiency was tested on the two surface-associated systems. The effects of light directionality on the radiative energy budgets of these phototrophic communities were not unanimous but, resulted in local spatial differences in heat-transfer, gross photosynthesis, and light distribution. The light acclimation index, E k , i.e., the irradiance at the onset of saturation of photosynthesis, was >2 times higher in the coral sediment compared to the biofilm and changed the pattern of photosynthetic energy conservation under light-limiting conditions. At moderate to high incident irradiances, the photosynthetic conservation of absorbed energy was highest in collimated light; a tendency that changed in the biofilm under sub-saturating incident irradiances, where higher photosynthetic efficiencies were observed under diffuse light. The aim was to investigate how the physical structure and light propagation affected energy budgets and light utilization efficiencies in loosely organized vs. compact phototrophic sediment under diffuse and collimated light. Our results suggest that the optical properties and the structural organization of phytoelements are important traits affecting the photosynthetic efficiency of biofilms and sediments.

Search for Ultra-High-Energy Neutrinos with AMANDA-II

NASA Astrophysics Data System (ADS)

Ackermann, M.; Adams, J.; Ahrens, J.; Andeen, K.; Auffenberg, J.; Bai, X.; Baret, B.; Barwick, S. W.; Bay, R.; Beattie, K.; Becka, T.; Becker, J. K.; Becker, K.-H.; Beimforde, M.; Berghaus, P.; Berley, D.; Bernardini, E.; Bertrand, D.; Besson, D. Z.; Blaufuss, E.; Boersma, D. J.; Bohm, C.; Bolmont, J.; Böser, S.; Botner, O.; Bouchta, A.; Braun, J.; Burgess, T.; Castermans, T.; Chirkin, D.; Christy, B.; Clem, J.; Cowen, D. F.; D'Agostino, M. V.; Davour, A.; Day, C. T.; De Clercq, C.; Demirörs, L.; Descamps, F.; Desiati, P.; de Vries-Uiterweerd, G.; DeYoung, T.; Diaz-Velez, J. C.; Dreyer, J.; Dumm, J. P.; Duvoort, M. R.; Edwards, W. R.; Ehrlich, R.; Eisch, J.; Ellsworth, R. W.; Evenson, P. A.; Fadiran, O.; Fazely, A. R.; Filimonov, K.; Finley, C.; Foerster, M. M.; Fox, B. D.; Franckowiak, A.; Franke, R.; Gaisser, T. K.; Gallagher, J.; Ganugapati, R.; Geenen, H.; Gerhardt, L.; Goldschmidt, A.; Goodman, J. A.; Gozzini, R.; Griesel, T.; Groß, A.; Grullon, S.; Gunasingha, R. M.; Gurtner, M.; Ha, C.; Hallgren, A.; Halzen, F.; Han, K.; Hanson, K.; Hardtke, D.; Hardtke, R.; Hasegawa, Y.; Hauschildt, T.; Heise, J.; Helbing, K.; Hellwig, M.; Herquet, P.; Hill, G. C.; Hodges, J.; Hoffman, K. D.; Hommez, B.; Hoshina, K.; Hubert, D.; Hughey, B.; Hülß, J.-P.; Hulth, P. O.; Hultqvist, K.; Hundertmark, S.; Inaba, M.; Ishihara, A.; Jacobsen, J.; Japaridze, G. S.; Johansson, H.; Joseph, J. M.; Kampert, K.-H.; Kappes, A.; Karg, T.; Karle, A.; Kawai, H.; Kelley, J. L.; Kiryluk, J.; Kislat, F.; Kitamura, N.; Klein, S. R.; Klepser, S.; Kohnen, G.; Kolanoski, H.; Köpke, L.; Kowalski, M.; Kowarik, T.; Krasberg, M.; Kuehn, K.; Kuwabara, T.; Labare, M.; Laihem, K.; Landsman, H.; Lauer, R.; Leich, H.; Leier, D.; Liubarsky, I.; Lundberg, J.; Lünemann, J.; Madsen, J.; Maruyama, R.; Mase, K.; Matis, H. S.; McCauley, T.; McParland, C. P.; Meagher, K.; Meli, A.; Messarius, T.; Mészáros, P.; Miyamoto, H.; Montaruli, T.; Morey, A.; Morse, R.; Movit, S. M.; Münich, K.; Nahnhauer, R.; Nam, J. W.; Nießen, P.; Nygren, D. R.; Olivas, A.; Ono, M.; Patton, S.; Pérez de los Heros, C.; Piegsa, A.; Pieloth, D.; Pohl, A. C.; Porrata, R.; Pretz, J.; Price, P. B.; Przybylski, G. T.; Rawlins, K.; Razzaque, S.; Redl, P.; Resconi, E.; Rhode, W.; Ribordy, M.; Rizzo, A.; Robbins, S.; Robbins, W. J.; Roth, P.; Rothmaier, F.; Rott, C.; Roucelle, C.; Rutledge, D.; Ryckbosch, D.; Sander, H.-G.; Sarkar, S.; Satalecka, K.; Schlenstedt, S.; Schmidt, T.; Schneider, D.; Schultz, O.; Seckel, D.; Semburg, B.; Seo, S. H.; Sestayo, Y.; Seunarine, S.; Silvestri, A.; Smith, A. J.; Song, C.; Spiczak, G. M.; Spiering, C.; Stamatikos, M.; Stanev, T.; Stezelberger, T.; Stokstad, R. G.; Stoufer, M. C.; Stoyanov, S.; Strahler, E. A.; Straszheim, T.; Sulanke, K.-H.; Sullivan, G. W.; Sumner, T. J.; Swillens, Q.; Taboada, I.; Tarasova, O.; Tepe, A.; Thollander, L.; Tilav, S.; Tluczykont, M.; Toale, P. A.; Tosi, D.; Turčan, D.; van Eijndhoven, N.; Vandenbroucke, J.; Van Overloop, A.; Viscomi, V.; Vogt, C.; Voigt, B.; Wagner, W.; Walck, C.; Waldmann, H.; Waldenmaier, T.; Walter, M.; Wang, Y.-R.; Wendt, C.; Wiebusch, C. H.; Wiedemann, C.; Wikström, G.; Williams, D. R.; Wischnewski, R.; Wissing, H.; Woschnagg, K.; Xu, X. W.; Yodh, G.; Yoshida, S.; Zornoza, J. D.; IceCube Collaboration

2008-03-01

A search for diffuse neutrinos with energies in excess of 105 GeV is conducted with AMANDA-II data recorded between 2000 and 2002. Above 107 GeV, the Earth is essentially opaque to neutrinos. This fact, combined with the limited overburden of the AMANDA-II detector (roughly 1.5 km), concentrates these ultra-high-energy neutrinos at the horizon. The primary background for this analysis is bundles of downgoing, high-energy muons from the interaction of cosmic rays in the atmosphere. No statistically significant excess above the expected background is seen in the data, and an upper limit is set on the diffuse all-flavor neutrino flux of E2Φ90% CL < 2.7 × 10-7 GeV cm-2 s-1 sr-1 valid over the energy range of 2 × 105 to 109 GeV. A number of models that predict neutrino fluxes from active galactic nuclei are excluded at the 90% confidence level.

Dynamical tunneling versus fast diffusion for a non-convex Hamiltonian

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

Pittman, S. M.; Tannenbaum, E.; Heller, E. J.

This paper attempts to resolve the issue of the nature of the 0.01-0.1 cm{sup −1} peak splittings observed in high-resolution IR spectra of polyatomic molecules. One hypothesis is that these splittings are caused by dynamical tunneling, a quantum-mechanical phenomenon whereby energy flows between two disconnected regions of phase-space across dynamical barriers. However, a competing classical mechanism for energy flow is Arnol’d diffusion, which connects different regions of phase-space by a resonance network known as the Arnol’d web. The speed of diffusion is bounded by the Nekhoroshev theorem, which guarantees stability on exponentially long time scales if the Hamiltonian is steep.more » Here we consider a non-convex Hamiltonian that contains the characteristics of a molecular Hamiltonian, but does not satisfy the Nekhoroshev theorem. The diffusion along the Arnol’d web is expected to be fast for a non-convex Hamiltonian. While fast diffusion is an unlikely competitor for longtime energy flow in molecules, we show how dynamical tunneling dominates compared to fast diffusion in the nearly integrable regime for a non-convex Hamiltonian, as well as present a new kind of dynamical tunneling.« less

Effect of horizontal molecular orientation on triplet-exciton diffusion in amorphous organic films

NASA Astrophysics Data System (ADS)

Sawabe, T.; Takasu, I.; Yonehara, T.; Ono, T.; Yoshida, J.; Enomoto, S.; Amemiya, I.; Adachi, C.

2012-09-01

Triplet harvesting is a candidate technology for highly efficient and long-life white OLEDs, where green or red phosphorescent emitters are activated by the triplet-excitons diffused from blue fluorescent emitters. We examined two oxadiazole-based electron transport materials with different horizontal molecular orientation as a triplet-exciton diffusion layer (TDL) in triplet-harvesting OLEDs. The device characteristics and the transient electroluminescent analyses of the red phosphorescent emitter showed that the triplet-exciton diffusion was more effective in the highly oriented TDL. The results are ascribed to the strong orbital overlap between the oriented molecules, which provides rapid electron exchange (Dexter energy transfer) in the TDL.

Structural and Thermodynamic Factors of Suppressed Interdiffusion Kinetics in Multi-component High-entropy Materials

PubMed Central

Chang, Shou-Yi; Li, Chen-En; Huang, Yi-Chung; Hsu, Hsun-Feng; Yeh, Jien-Wei; Lin, Su-Jien

2014-01-01

We report multi-component high-entropy materials as extraordinarily robust diffusion barriers and clarify the highly suppressed interdiffusion kinetics in the multi-component materials from structural and thermodynamic perspectives. The failures of six alloy barriers with different numbers of elements, from unitary Ti to senary TiTaCrZrAlRu, against the interdiffusion of Cu and Si were characterized, and experimental results indicated that, with more elements incorporated, the failure temperature of the barriers increased from 550 to 900°C. The activation energy of Cu diffusion through the alloy barriers was determined to increase from 110 to 163 kJ/mole. Mechanistic analyses suggest that, structurally, severe lattice distortion strains and a high packing density caused by different atom sizes, and, thermodynamically, a strengthened cohesion provide a total increase of 55 kJ/mole in the activation energy of substitutional Cu diffusion, and are believed to be the dominant factors of suppressed interdiffusion kinetics through the multi-component barrier materials. PMID:24561911

The alpha channeling effect

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

Fisch, N. J.

2015-12-10

Alpha particles born through fusion reactions in a tokamak reactor tend to slow down on electrons, but that could take up to hundreds of milliseconds. Before that happens, the energy in these alpha particles can destabilize on collisionless timescales toroidal Alfven modes and other waves, in a way deleterious to energy confinement. However, it has been speculated that this energy might be instead be channeled into useful energy, so as to heat fuel ions or to drive current. Such a channeling needs to be catalyzed by waves Waves can produce diffusion in energy of the alpha particles in a waymore » that is strictly coupled to diffusion in space. If these diffusion paths in energy-position space point from high energy in the center to low energy on the periphery, then alpha particles will be cooled while forced to the periphery. The energy from the alpha particles is absorbed by the wave. The amplified wave can then heat ions or drive current. This process or paradigm for extracting alpha particle energy collisionlessly has been called alpha channeling. While the effect is speculative, the upside potential for economical fusion is immense. The paradigm also operates more generally in other contexts of magnetically confined plasma.« less

The alpha channeling effect

NASA Astrophysics Data System (ADS)

Fisch, N. J.

2015-12-01

Alpha particles born through fusion reactions in a tokamak reactor tend to slow down on electrons, but that could take up to hundreds of milliseconds. Before that happens, the energy in these alpha particles can destabilize on collisionless timescales toroidal Alfven modes and other waves, in a way deleterious to energy confinement. However, it has been speculated that this energy might be instead be channeled into useful energy, so as to heat fuel ions or to drive current. Such a channeling needs to be catalyzed by waves Waves can produce diffusion in energy of the alpha particles in a way that is strictly coupled to diffusion in space. If these diffusion paths in energy-position space point from high energy in the center to low energy on the periphery, then alpha particles will be cooled while forced to the periphery. The energy from the alpha particles is absorbed by the wave. The amplified wave can then heat ions or drive current. This process or paradigm for extracting alpha particle energy collisionlessly has been called alpha channeling. While the effect is speculative, the upside potential for economical fusion is immense. The paradigm also operates more generally in other contexts of magnetically confined plasma.

Role of Multiple Atmospheric Reflections in Formation of Electron Distribution Function in the Diffuse Aurora Region. Chapter 9

NASA Technical Reports Server (NTRS)

Khazanov, George V.; Himwich, Elizabeth W.; Glocer, Alex; Sibeck, David G.

2015-01-01

The precipitation of high-energy magnetospheric electrons (E greater than 500-600 electronvolts) in the diffuse aurora contributes significant energy flux into Earth's ionosphere. In the diffuse aurora, precipitating electrons initially injected from the plasmasheet via wave-particle interaction processes degrade in the atmosphere toward lower energies and produce secondary electrons via impact ionization of the neutral atmosphere. These initially precipitating electrons of magnetospheric origin can be additionally reflected back into the magnetosphere by the two magnetically conjugated atmospheres, leading to a series of multiple reflections that can greatly influence the initially precipitating flux at the upper ionospheric boundary (700-800 kilometers) and the resultant population of secondary electrons and electrons cascading toward lower energies. We present the solution of the Boltzmann.Landau kinetic equation that uniformly describes the entire electron distribution function in the diffuse aurora, including the affiliated production of secondary electrons (E is less than or equal to 600 electronvolts) and their energy interplay in the magnetosphere and two conjugated ionospheres. This solution takes into account the role of multiple atmospheric reflections of the precipitated electrons that were initially moved into the loss cone via wave.particle interaction processes in Earth's plasmasheet.

Small area silicon diffused junction X-ray detectors

NASA Technical Reports Server (NTRS)

Walton, J. T.; Pehl, R. H.; Larsh, A. E.

1982-01-01

The low-temperature performance of silicon diffused junction detectors in the measurement of low energy X-rays is reported. The detectors have an area of 0.04 sq cm and a thickness of 100 microns. The spectral resolutions of these detectors were found to be in close agreement with expected values, indicating that the defects introduced by the high-temperature processing required in the device fabrication were not deleteriously affecting the detection of low-energy X-rays. Device performance over a temperature range of 77 K to 150 K is given. These detectors were designed to detect low-energy X-rays in the presence of minimum ionizing electrons. The successful application of silicon-diffused junction technology to X-ray detector fabrication may facilitate the development of other novel silicon X-ray detector designs.

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

Han, Chang W.; Iddir, Hakim; Uzun, Alper

To address the challenge of fast, direct atomic-scale visualization of the diffusion of atoms and clusters on surfaces, we used aberration-corrected scanning transmission electron microscopy (STEM) with high scan speeds (as little as ~0.1 s per frame) to visualize the diffusion of (1) a heavy atom (Ir) on the surface of a support consisting of light atoms, MgO(100), and (2) an Ir 3 cluster on MgO(110). Sequential Z-contrast images elucidate the diffusion mechanisms, including the hopping of Ir1 and the rotational migration of Ir 3 as two Ir atoms remain anchored to the surface. Density functional theory (DFT) calculations providedmore » estimates of the diffusion energy barriers and binding energies of the iridium species to the surfaces. The results show how the combination of fast-scan STEM and DFT calculations allow real-time visualization and fundamental understanding of surface diffusion phenomena pertaining to supported catalysts and other materials.« less

Linking biofilm growth to fouling and aeration performance of fine-pore diffuser in activated sludge.

PubMed

Garrido-Baserba, Manel; Asvapathanagul, Pitiporn; McCarthy, Graham W; Gocke, Thomas E; Olson, Betty H; Park, Hee-Deung; Al-Omari, Ahmed; Murthy, Sudhir; Bott, Charles B; Wett, Bernhard; Smeraldi, Joshua D; Shaw, Andrew R; Rosso, Diego

2016-03-01

Aeration is commonly identified as the largest contributor to process energy needs in the treatment of wastewater and therefore garners significant focus in reducing energy use. Fine-pore diffusers are the most common aeration system in municipal wastewater treatment. These diffusers are subject to fouling and scaling, resulting in loss in transfer efficiency as biofilms form and change material properties producing larger bubbles, hindering mass transfer and contributing to increased plant energy costs. This research establishes a direct correlation and apparent mechanistic link between biofilm DNA concentration and reduced aeration efficiency caused by biofilm fouling. Although the connection between biofilm growth and fouling has been implicit in discussions of diffuser fouling for many years, this research provides measured quantitative connection between the extent of biofouling and reduced diffuser efficiency. This was clearly established by studying systematically the deterioration of aeration diffusers efficiency during a 1.5 year period, concurrently with the microbiological study of the biofilm fouling in order to understand the major factors contributing to diffuser fouling. The six different diffuser technologies analyzed in this paper included four different materials which were ethylene-propylene-diene monomer (EPDM), polyurethane, silicone and ceramic. While all diffusers foul eventually, some novel materials exhibited fouling resistance. The material type played a major role in determining the biofilm characteristics (i.e., growth rate, composition, and microbial density) which directly affected the rate and intensity at what the diffusers were fouled, whereas diffuser geometry exerted little influence. Overall, a high correlation between the increase in biofilm DNA and the decrease in αF was evident (CV < 14.0 ± 2.0%). By linking bacterial growth with aeration efficiency, the research was able to show quantitatively the causal connection between bacterial fouling and energy wastage during aeration. Copyright © 2015 Elsevier Ltd. All rights reserved.

High-velocity DC-VPS for diffusion and protecting barrier layers in solid oxide fuel cells (SOFCs)

NASA Astrophysics Data System (ADS)

Henne, R. H.; Franco, T.; Ruckdäschel, R.

2006-12-01

High-temperature fuel cells of the solid oxide fuel cell (SOFC) type as direct converter of chemical into electrical energy show a high potential for reducing considerably the specific energy consumption in different application fields. Of particular interest are advanced lightweight planar cells for electricity supply units in cars and other mobile systems. Such cells, in one new design, consist mainly of metallic parts, for example, of ferrite steels. These cells shall operate in the temperature range of 700 to 800 °C where oxidation and diffusion processes can be of detrimental effect on cell performance for long-term operation. Problems arise in particular by diffusion of chromium species from the interconnect or the cell containment into the electrolyte/cathode interface forming insulating phases and by the mutual diffusion of substrate and anode material, for example, iron and chromium from the ferrite into the anode and nickel from the anode into the ferrite, which in both cases reduces performance and system lifetime. Additional intermediate layers of perovskite-type material, (e.g., doped LaCrO3) applied with high-velocity direct-current vacuum plasma spraying (DC-VPS) can reduce such effects considerably if they are stable and of high electronic conductivity.

Ion transport and loss in the earth's quiet ring current. I - Data and standard model

NASA Technical Reports Server (NTRS)

Sheldon, R. B.; Hamilton, D. C.

1993-01-01

A study of the transport and loss of ions in the earth's quiet time ring current, in which the standard radial diffusion model developed for the high-energy radiation belt particles is compared with the measurements of the lower-energy ring current ions, is presented. The data set provides ionic composition information in an energy range that includes the bulk of the ring current energy density, 1-300 keV/e. Protons are found to dominate the quiet time energy density at all altitudes, peaking near L of about 4 at 60 keV/cu cm, with much smaller contributions from O(+) (1-10 percent), He(+) (1-5 percent), and He(2+) (less than 1 percent). A minimization procedure is used to fit the amplitudes of the standard electric radial diffusion coefficient, yielding 5.8 x 10 exp -11 R(E-squared)/s. Fluctuation ionospheric electric fields are suggested as the source of the additional diffusion detected.

Room-temperature ballistic energy transport in molecules with repeating units

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

Rubtsova, Natalia I.; Nyby, Clara M.; Zhang, Hong

2015-06-07

In materials, energy can propagate by means of two limiting regimes: diffusive and ballistic. Ballistic energy transport can be fast and efficient and often occurs with a constant speed. Using two-dimensional infrared spectroscopy methods, we discovered ballistic energy transport via individual polyethylene chains with a remarkably high speed of 1440 m/s and the mean free path length of 14.6 Å in solution at room temperature. Whereas the transport via the chains occurs ballistically, the mechanism switches to diffusive with the effective transport speed of 130 m/s at the end-groups attached to the chains. A unifying model of the transport inmore » molecules is presented with clear time separation and additivity among the transport along oligomeric fragments, which occurs ballistically, and the transport within the disordered fragments, occurring diffusively. The results open new avenues for making novel elements for molecular electronics, including ultrafast energy transporters, controlled chemical reactors, and sub-wavelength quantum nanoseparators.« less

Water at hydrophobic interfaces delays proton surface-to-bulk transfer and provides a pathway for lateral proton diffusion

PubMed Central

Zhang, Chao; Knyazev, Denis G.; Vereshaga, Yana A.; Ippoliti, Emiliano; Nguyen, Trung Hai; Carloni, Paolo; Pohl, Peter

2012-01-01

Fast lateral proton migration along membranes is of vital importance for cellular energy homeostasis and various proton-coupled transport processes. It can only occur if attractive forces keep the proton at the interface. How to reconcile this high affinity to the membrane surface with high proton mobility is unclear. Here, we tested whether a minimalistic model interface between an apolar hydrophobic phase (n-decane) and an aqueous phase mimics the biological pathway for lateral proton migration. The observed diffusion span, on the order of tens of micrometers, and the high proton mobility were both similar to the values previously reported for lipid bilayers. Extensive ab initio simulations on the same water/n-decane interface reproduced the experimentally derived free energy barrier for the excess proton. The free energy profile GH+ adopts the shape of a well at the interface, having a width of two water molecules and a depth of 6 ± 2RT. The hydroniums in direct contact with n-decane have a reduced mobility. However, the hydroniums in the second layer of water molecules are mobile. Their in silico diffusion coefficient matches that derived from our in vitro experiments, (5.7 ± 0.7) × 10-5 cm2 s-1. Conceivably, these are the protons that allow for fast diffusion along biological membranes. PMID:22675120

Interstitial diffusion in lithium-ion battery electrodes and structural phase transitions in crystalline solids from first principles

NASA Astrophysics Data System (ADS)

Bhattacharya, Jishnu

We perform first-principles investigations of thermally activated phase transitions and diffusion in solids. The atomic scale energy landscapes are evaluated with first-principles total energy calculations for different structural and configurational microstates. Effective Hamiltonians constructed from the total energies are subjected to Monte Carlo simulations to study thermodynamic and kinetic properties of the solids at finite temperatures. Cubic to tetragonal martensitic phase transitions are investigated beyond the harmonic approximation. As an example, stoichiometric TiH2 is studied where a cubic phase becomes stable at high temperature while ab-initio energy calculations predict the cubic phase to be mechanically unstable with respect to tetragonal distortions at zero Kelvin. An anharmonic Hamiltonian is used to explain the stability of the cubic phase at higher temperature. The importance of anharmonic terms is emphasized and the true nature of the high temperature phase is elucidated beyond the traditional Landau-like explanation. In Li-ion battery electrodes, phase transitions due to atomic redistribution with changes in Li concentration occur with insertion (removal) of Li-ions during discharge (charge). A comprehensive study of the thermodynamics and the non-dilute Li-diffusion mechanisms in spinel-Li1+xTi2 O4 is performed. Two distinct phases are predicted at different lithium compositions. The predicted voltage curve qualitatively matches with experimental observation. The predicted fast diffusion arises from crystallographic features unique to the spinel crystal structure elucidating the crucial role of crystal structure on Li diffusion in intercalation compounds. Effects of anion and guest species on diffusion are elucidated with Li- and Cu-diffusion in spinel-LixTiS2. We predict strong composition dependence of the diffusion coefficients. A unique feature about spinel-LixTiS2 is that the intermediate site of a Li-hop is coordinated by four Li-sites. This results in di- and triple-vacancy mechanisms at non-dilute concentrations with very different migration barriers. The strong dependence of hop mechanisms on local Li-arrangement is at the origin of large concentration dependence of the diffusion coefficients. This contrasts with spinel-Li xTiO2 where the transition states are coordinated only by the end states of the hop, thereby restricting hops to a single vacancy mechanism. Cu ions are predicted to have much slower diffusion rate in TiS 2 host compared to Li ions.

Clustering on Magnesium Surfaces - Formation and Diffusion Energies.

PubMed

Chu, Haijian; Huang, Hanchen; Wang, Jian

2017-07-12

The formation and diffusion energies of atomic clusters on Mg surfaces determine the surface roughness and formation of faulted structure, which in turn affect the mechanical deformation of Mg. This paper reports first principles density function theory (DFT) based quantum mechanics calculation results of atomic clustering on the low energy surfaces {0001} and [Formula: see text]. In parallel, molecular statics calculations serve to test the validity of two interatomic potentials and to extend the scope of the DFT studies. On a {0001} surface, a compact cluster consisting of few than three atoms energetically prefers a face-centered-cubic stacking, to serve as a nucleus of stacking fault. On a [Formula: see text], clusters of any size always prefer hexagonal-close-packed stacking. Adatom diffusion on surface [Formula: see text] is high anisotropic while isotropic on surface (0001). Three-dimensional Ehrlich-Schwoebel barriers converge as the step height is three atomic layers or thicker. Adatom diffusion along steps is via hopping mechanism, and that down steps is via exchange mechanism.

EGRET Diffuse Gamma Ray Maps Between 30 MeV and 10 GeV

NASA Technical Reports Server (NTRS)

Cillis, A, N.; Hartman, R. C.

2004-01-01

This paper presents all-sky maps of diffuse gamma radiation in various energy ranges between 30 MeV and 10 GeV, based on data collected by the EGRET instrument on the Compton Gamma Ray Observatory. Although the maps can be used for a variety of applications. the immediate goal is the generation of diffuse gamma-ray maps which can be used as a diffuse background/foreground for point source analysis of the data to be obtained from new high-energy gamma-ray missions like GLAST and AGILE. To generate the diffuse gamma maps from the raw EGRET maps, the point sources in the Third EGRET Catalog were subtracted out using the appropriate point spread function for each energy range. After that, smoothing was performed to minimize the effects of photon statistical noise. A smoothing length of 1 deg vas used for the Galactic plane maps. For the all-sky maps, a procedure was used which resulted in a smoothing length roughly equivalent to 4 deg. The result of this work is 16 maps of different energy intervals for absolute value of b < or equal to 20 deg, and 32 all-sky maps, 16 in equatorial coordinates (J2000) and 16 in Galactic coordinates.

EGRET Diffuse Gamma Ray Maps Between 30 MeV and 10 GeV

NASA Technical Reports Server (NTRS)

Cillis, A. N.; Hartman, R. C.

2004-01-01

This paper presents all-sky maps of diffuse gamma radiation in various energy ranges between 30 MeV and 10 GeV, based on data collected by the EGRET instrument on the Compton Gamma Ray Observatory. Although the maps can be used for a variety of applications, the immediate goal is the generation of diffuse gamma-ray maps which can be used as a diffuse background/foreground for point source analysis of the data to be obtained from new high-energy gamma-ray missions like GLAST and AGILE. To generate the diffuse gamma maps from the raw EGRET maps, the point sources in the Third EGRET Catalog were subtracted out using the appropriate point spread function for each energy range. After that, smoothing was performed to minimize the effects of photon statistical noise. A smoothing length of 1deg was used for the Galactic plane maps. For the all-sky maps, a procedure was used which resulted in a smoothing length roughly equivalent to 4deg. The result of this work is 16 maps of different energy intervals for [b]less than or equal to 20deg, and 32 all-sky maps, 16 in equatorial coordinates (J2000) and 16 in Galactic coordinates.

Holographic lens spectrum splitting photovoltaic system for increased diffuse collection and annual energy yield

NASA Astrophysics Data System (ADS)

Vorndran, Shelby D.; Wu, Yuechen; Ayala, Silvana; Kostuk, Raymond K.

2015-09-01

Concentrating and spectrum splitting photovoltaic (PV) modules have a limited acceptance angle and thus suffer from optical loss under off-axis illumination. This loss manifests itself as a substantial reduction in energy yield in locations where a significant portion of insulation is diffuse. In this work, a spectrum splitting PV system is designed to efficiently collect and convert light in a range of illumination conditions. The system uses a holographic lens to concentrate shortwavelength light onto a smaller, more expensive indium gallium phosphide (InGaP) PV cell. The high efficiency PV cell near the axis is surrounded with silicon (Si), a less expensive material that collects a broader portion of the solar spectrum. Under direct illumination, the device achieves increased conversion efficiency from spectrum splitting. Under diffuse illumination, the device collects light with efficiency comparable to a flat-panel Si module. Design of the holographic lens is discussed. Optical efficiency and power output of the module under a range of illumination conditions from direct to diffuse are simulated with non-sequential raytracing software. Using direct and diffuse Typical Metrological Year (TMY3) irradiance measurements, annual energy yield of the module is calculated for several installation sites. Energy yield of the spectrum splitting module is compared to that of a full flat-panel Si reference module.

Generalized thermoelastic diffusive waves in heat conducting materials

NASA Astrophysics Data System (ADS)

Sharma, J. N.

2007-04-01

Keeping in view the applications of diffusion processes in geophysics and electronics industry, the aim of the present paper is to give a detail account of the plane harmonic generalized thermoelastic diffusive waves in heat conducting solids. According to the characteristic equation, three longitudinal waves namely, elastodiffusive (ED), mass diffusion (MD-mode) and thermodiffusive (TD-mode), can propagate in such solids in addition to transverse waves. The transverse waves get decoupled from rest of the fields and hence remain unaffected due to temperature change and mass diffusion effects. These waves travel without attenuation and dispersion. The other generalized thermoelastic diffusive waves are significantly influenced by the interacting fields and hence suffer both attenuation and dispersion. At low frequency mass diffusion and thermal waves do not exist but at high-frequency limits these waves propagate with infinite velocity being diffusive in character. Moreover, in the low-frequency regions, the disturbance is mainly dominant by mechanical process of transportation of energy and at high-frequency regions it is significantly dominated by a close to diffusive process (heat conduction or mass diffusion). Therefore, at low-frequency limits the waves like modes are identifiable with small amplitude waves in elastic materials that do not conduct heat. The general complex characteristic equation is solved by using irreducible case of Cardano's method with the help of DeMoivre's theorem in order to obtain phase speeds, attenuation coefficients and specific loss factor of energy dissipation of various modes. The propagation of waves in case of non-heat conducting solids is also discussed. Finally, the numerical solution is carried out for copper (solvent) and zinc (solute) materials and the obtained phase velocities, attenuation coefficients and specific loss factor of various thermoelastic diffusive waves are presented graphically.

Controlling diffusion for a self-healing radiation tolerant nanostructured ferritic alloy

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

Miller, Michael K.; Parish, Chad M.; Bei, Hongbin

Diffusion plays a major role in the stability of microstructures to extreme conditions of high temperature and high doses of irradiation. In nanostructured ferritic alloys, first principle calculations indicate that the binding energy of vacancies is reduced by the presence of oxygen, titanium and yttrium atoms. Therefore, the number of free vacancies available for diffusion can be greatly reduced. The mechanical properties of these alloys, compared to traditional wrought alloys of similar composition and grain structure, is distinctly different, and the ultrafine grained alloy is distinguished by a high number density of Ti–Y–O-enriched nanoclusters and solute clusters, which drives themore » mechanical response. When a displacement cascade interacts with a nanocluster, the solute atoms are locally dispersed into the matrix by ballistic collisions, but immediately a new nanocluster reforms due to the local supersaturation of solutes and vacancies until the excess vacancies are consumed. Furthermore, the result of these processes is a structural material for advanced energy systems with a microstructure that is self-healing and tolerant to high doses of radiation and high temperatures.« less

Controlling diffusion for a self-healing radiation tolerant nanostructured ferritic alloy

DOE PAGES

Miller, Michael K.; Parish, Chad M.; Bei, Hongbin

2014-12-18

Diffusion plays a major role in the stability of microstructures to extreme conditions of high temperature and high doses of irradiation. In nanostructured ferritic alloys, first principle calculations indicate that the binding energy of vacancies is reduced by the presence of oxygen, titanium and yttrium atoms. Therefore, the number of free vacancies available for diffusion can be greatly reduced. The mechanical properties of these alloys, compared to traditional wrought alloys of similar composition and grain structure, is distinctly different, and the ultrafine grained alloy is distinguished by a high number density of Ti–Y–O-enriched nanoclusters and solute clusters, which drives themore » mechanical response. When a displacement cascade interacts with a nanocluster, the solute atoms are locally dispersed into the matrix by ballistic collisions, but immediately a new nanocluster reforms due to the local supersaturation of solutes and vacancies until the excess vacancies are consumed. Furthermore, the result of these processes is a structural material for advanced energy systems with a microstructure that is self-healing and tolerant to high doses of radiation and high temperatures.« less

Controlling diffusion for a self-healing radiation tolerant nanostructured ferritic alloy

NASA Astrophysics Data System (ADS)

Miller, M. K.; Parish, C. M.; Bei, H.

2015-07-01

Diffusion plays a major role in the stability of microstructures to extreme conditions of high temperature and high doses of irradiation. In nanostructured ferritic alloys, first principle calculations indicate that the binding energy of vacancies is reduced by the presence of oxygen, titanium and yttrium atoms. Therefore, the number of free vacancies available for diffusion can be greatly reduced. The mechanical properties of these alloys, compared to traditional wrought alloys of similar composition and grain structure, is distinctly different, and the ultrafine grained alloy is distinguished by a high number density of Ti-Y-O-enriched nanoclusters and solute clusters, which drives the mechanical response. When a displacement cascade interacts with a nanocluster, the solute atoms are locally dispersed into the matrix by ballistic collisions, but immediately a new nanocluster reforms due to the local supersaturation of solutes and vacancies until the excess vacancies are consumed. The result of these processes is a structural material for advanced energy systems with a microstructure that is self-healing and tolerant to high doses of radiation and high temperatures.

Rapid fabrication of surface-relief plastic diffusers by ultrasonic embossing

NASA Astrophysics Data System (ADS)

Liu, Shih-Jung; Huang, Yu-Chin; Yang, Sen-Yeu; Hsieh, Kuo-Huang

2010-07-01

This paper discusses an innovative and effective ultrasonic embossing process, which enables the rapid fabrication of surface-relief plastic diffusers. The metallic mold bearing the microstructures is fabricated using a tungsten carbide turning machine. A 1500-W ultrasonic vibrator with an output frequency of 20 kHz was used to replicate the microstructure onto 1-mm-thick PMMA plates in the experiments. During ultrasonic embossing, the ultrasonic energy is converted into heat through intermolecular friction at the master mold/plastic plate interface due to asperities to melt the thermoplastic at the interface and thereby to replicate the microstructure. Under the proper processing conditions, high-performance plastic diffusers have been successfully fabricated. The cycle time required to successfully fabricate a diffuser is less than 2 s. The experimental results suggest that ultrasonic embossing could provide an effective way of fabricating high-performance plastic diffusers with a high throughput.

Antimony diffusion in CdTe

DOE PAGES

Colegrove, Eric; Harvey, Steven P.; Yang, Ji -Hui; ...

2017-02-08

Group V dopants may be used for next-generation high-voltage cadmium telluride (CdTe) solar photovoltaics, but fundamental defect energetics and kinetics need to be understood. Here, antimony (Sb) diffusion is studied in single-crystal and polycrystalline CdTe under Cd-rich conditions. Diffusion profiles are determined by dynamic secondary ion mass spectroscopy and analyzed with analytical bulk and grain-boundary diffusion models. Slow bulk and fast grain-boundary diffusion are found. Density functional theory is used to understand formation energy and mechanisms. Lastly, the theory and experimental results create new understanding of group V defect kinetics in CdTe.

Determination of hydrogen permeability in uncoated and coated superalloys

NASA Technical Reports Server (NTRS)

Bhattacharyya, S.; Vesely, E. J., Jr.; Hill, V. L.

1981-01-01

Hydrogen permeability, diffusivity, and solubility data were obtained for eight wrought and cast high temperature alloys over the range 650 to 815 C. Data were obtained for both uncoated alloys and wrought alloys coated with four commercially available coatings. Activation energies for permeability, diffusivity and solubility were calculated.

A coupled theory for chemically active and deformable solids with mass diffusion and heat conduction

NASA Astrophysics Data System (ADS)

Zhang, Xiaolong; Zhong, Zheng

2017-10-01

To analyse the frequently encountered thermo-chemo-mechanical problems in chemically active material applications, we develop a thermodynamically-consistent continuum theory of coupled deformation, mass diffusion, heat conduction and chemical reaction. Basic balance equations of force, mass and energy are presented at first, and then fully coupled constitutive laws interpreting multi-field interactions and evolving equations governing irreversible fluxes are constructed according to the energy dissipation inequality and the chemical kinetics. To consider the essential distinction between mass diffusion and chemical reactions in affecting free energy and dissipations of a highly coupled system, we regard both the concentrations of diffusive species and the extent of reaction as independent state variables. This new formulation then distinguishes between the energy contribution from the diffusive species entering the solid and that from the subsequent chemical reactions occurring among these species and the host solid, which not only interact with stresses or strains in different manners and on different time scales, but also induce different variations of solid microstructures and material properties. Taking advantage of this new description, we further establish a specialized isothermal model to predict precisely the transient chemo-mechanical response of a swelling solid with a proposed volumetric constraint that accounts for material incompressibility. Coupled kinetics is incorporated to capture the volumetric swelling of the solid caused by imbibition of external species and the simultaneous dilation arised from chemical reactions between the diffusing species and the solid. The model is then exemplified with two numerical examples of transient swelling accompanied by chemical reaction. Various ratios of characteristic times of diffusion and chemical reaction are taken into account to shed light on the dependency on kinetic time scales of evolution patterns for a diffusion-reaction controlled deformable solid.

Role of oxygen diffusion at Ni/Cr2O3 interface in intergranular oxidation of Ni-Cr alloy

NASA Astrophysics Data System (ADS)

Medasani, Bharat; Sushko, Maria; Schreiber, Daniel; Rosso, Kevin; Bruemmer, Stephen

Certain Ni-Cr alloys used in nuclear systems experience intergranular oxidation and stress corrosion cracking when exposed to high-temperature water leading to their degradation and unexpected failure. To develop a mechanistic understanding of grain boundary oxidation processes, we proposed a mesoscale metal alloy oxidation model that combines quantum Density Functional Theory (DFT) with mesoscopic Poisson-Nernst-Planck/classical DFT. This framework encompasses the chemical specificity of elementary diffusion processes and mesoscale reactive dynamics, and allows modeling oxidation processes on experimentally relevant length scales from first principles. As a proof of concept, a preliminary model was previously employed that limited oxygen diffusion pathways to those through the oxide phase and did not allow oxygen diffusion in the alloy or across oxide/alloy interfaces. In this work, we expand the model to include oxygen diffusion pathways along Ni/Cr2O3 interfaces and demonstrate the increasing importance of such pathways for intergranular oxidation of Ni-Cr alloys with high Cr content. This work is supported by the U.S. Dept. of Energy, Office of Science, Basic Energy Sciences, Materials Sciences and Engineering Division. Simulations are performed using PNNL Institutional Computing facility.

Search for diffuse neutrino flux from astrophysical sources with MACRO

NASA Astrophysics Data System (ADS)

MACRO Collaboration; Ambrosio, M.; Antolini, R.; Auriemma, G.; Bakari, D.; Baldini, A.; Barbarino, G. C.; Barish, B. C.; Battistoni, G.; Becherini, Y.; Bellotti, R.; Bemporad, C.; Bernardini, P.; Bilokon, H.; Bloise, C.; Bower, C.; Brigida, M.; Bussino, S.; Cafagna, F.; Calicchio, M.; Campana, D.; Carboni, M.; Caruso, R.; Cecchini, S.; Cei, F.; Chiarella, V.; Choudhary, B. C.; Coutu, S.; Cozzi, M.; de Cataldo, G.; Dekhissi, H.; de Marzo, C.; de Mitri, I.; Derkaoui, J.; de Vincenzi, M.; di Credico, A.; Erriquez, O.; Favuzzi, C.; Forti, C.; Fusco, P.; Giacomelli, G.; Giannini, G.; Giglietto, N.; Giorgini, M.; Grassi, M.; Grillo, A.; Guarino, F.; Gustavino, C.; Habig, A.; Hanson, K.; Heinz, R.; Iarocci, E.; Katsavounidis, E.; Katsavounidis, I.; Kearns, E.; Kim, H.; Kyriazopoulou, S.; Lamanna, E.; Lane, C.; Levin, D. S.; Lipari, P.; Longley, N. P.; Longo, M. J.; Loparco, F.; Maaroufi, F.; Mancarella, G.; Mandrioli, G.; Margiotta, A.; Marini, A.; Martello, D.; Marzari-Chiesa, A.; Mazziotta, M. N.; Michael, D. G.; Monacelli, P.; Montaruli, T.; Monteno, M.; Mufson, S.; Musser, J.; Nicolò, D.; Nolty, R.; Orth, C.; Osteria, G.; Palamara, O.; Patera, V.; Patrizii, L.; Pazzi, R.; Peck, C. W.; Perrone, L.; Petrera, S.; Pistilli, P.; Popa, V.; Rainò, A.; Reynoldson, J.; Ronga, F.; Rrhioua, A.; Satriano, C.; Scapparone, E.; Scholberg, K.; Sciubba, A.; Serra, P.; Sioli, M.; Sirri, G.; Sitta, M.; Spinelli, P.; Spinetti, M.; Spurio, M.; Steinberg, R.; Stone, J. L.; Sulak, L. R.; Surdo, A.; Tarlè, G.; Togo, V.; Vakili, M.; Walter, C. W.; Webb, R.

2003-04-01

Many galactic and extragalactic astrophysical sources are currently considered promising candidates as high-energy neutrino emitters. Astrophysical neutrinos can be detected as upward-going muons produced in charged-current interactions with the medium surrounding the detector. The expected neutrino fluxes from various models start to dominate on the atmospheric neutrino background at neutrino energies above some tens of TeV. We present the results of a search for an excess of high-energy upward-going muons among the sample of data collected by MACRO during ~5.8 years of effective running time. No significant evidence for this signal was found. As a consequence, an upper limit on the flux of upward-going muons from high-energy neutrinos was set at the level of 1.7×10-14 cm-2s-1sr-1. The corresponding upper limit for the diffuse neutrino flux was evaluated assuming a neutrino power law spectrum. Our result was compared with theoretical predictions and upper limits from other experiments.

Influence of the Solar Cycle on Turbulence Properties and Cosmic-Ray Diffusion

NASA Astrophysics Data System (ADS)

Zhao, L.-L.; Adhikari, L.; Zank, G. P.; Hu, Q.; Feng, X. S.

2018-04-01

The solar cycle dependence of various turbulence quantities and cosmic-ray (CR) diffusion coefficients is investigated by using OMNI 1 minute resolution data over 22 years. We employ Elsässer variables z ± to calculate the magnetic field turbulence energy and correlation lengths for both the inwardly and outwardly directed interplanetary magnetic field (IMF). We present the temporal evolution of both large-scale solar wind (SW) plasma variables and small-scale magnetic fluctuations. Based on these observed quantities, we study the influence of solar activity on CR parallel and perpendicular diffusion using quasi-linear theory and nonlinear guiding center theory, respectively. We also evaluate the radial evolution of the CR diffusion coefficients by using the boundary conditions for different solar activity levels. We find that in the ecliptic plane at 1 au (1), the large-scale SW temperature T, velocity V sw, Alfvén speed V A , and IMF magnitude B 0 are positively related to solar activity; (2) the fluctuating magnetic energy density < {{z}+/- }2> , residual energy E D , and corresponding correlation functions all have an obvious solar cycle dependence. The residual energy E D is always negative, which indicates that the energy in magnetic fluctuations is larger than the energy in kinetic fluctuations, especially at solar maximum; (3) the correlation length λ for magnetic fluctuations does not show significant solar cycle variation; (4) the temporally varying shear source of turbulence, which is most important in the inner heliosphere, depends on the solar cycle; (5) small-scale fluctuations may not depend on the direction of the background magnetic field; and (6) high levels of SW fluctuations will increase CR perpendicular diffusion and decrease CR parallel diffusion, but this trend can be masked if the background IMF changes in concert with turbulence in response to solar activity. These results provide quantitative inputs for both turbulence transport models and CR diffusion models, and also provide valuable insight into the long-term modulation of CRs in the heliosphere.

Secondary production of neutral pi-mesons and the diffuse galactic gamma radiation

NASA Technical Reports Server (NTRS)

Dermer, C. D.

1986-01-01

Isobaric and scaling model predictions of the secondary spectra of neutral pi-mesons produced in proton-proton collisions, at energies between threshold and a few GeV, are compared on the basis of accelerator data and found to show the isobaric model to be superior. This model is accordingly used, in conjuction with a scaling model representation at high energies, in a recalculation of the pi exp (0) gamma-radiation's contribution to the diffuse galactic gamma background; the cosmic ray-induced production of photons (whose energy exceeds 100 MeV) by such radiation occurs at a rate of 1.53 x 10 to the -25 photons/(s-H atom). These results are compared with previous calculations of this process as well as with COS-B observations of the diffuse galactic gamma-radiation.

Effect of annealing on structural changes and oxygen diffusion in amorphous HfO2 using classical molecular dynamics

NASA Astrophysics Data System (ADS)

Shen, Wenqing; Kumari, Niru; Gibson, Gary; Jeon, Yoocharn; Henze, Dick; Silverthorn, Sarah; Bash, Cullen; Kumar, Satish

2018-02-01

Non-volatile memory is a promising alternative to present memory technologies. Oxygen vacancy diffusion has been widely accepted as one of the reasons for the resistive switching mechanism of transition-metal-oxide based resistive random access memory. In this study, molecular dynamics simulation is applied to investigate the diffusion coefficient and activation energy of oxygen in amorphous hafnia. Two sets of empirical potential, Charge-Optimized Many-Body (COMB) and Morse-BKS (MBKS), were considered to investigate the structural and diffusion properties at different temperatures. COMB predicts the activation energy of 0.53 eV for the temperature range of 1000-2000 K, while MBKS predicts 2.2 eV at high temperature (1600-2000 K) and 0.36 eV at low temperature (1000-1600 K). Structural changes and appearance of nano-crystalline phases with increasing temperature might affect the activation energy of oxygen diffusion predicted by MBKS, which is evident from the change in coordination number distribution and radial distribution function. None of the potentials make predictions that are fully consistent with density functional theory simulations of both the structure and diffusion properties of HfO2. This suggests the necessity of developing a better multi-body potential that considers charge exchange.

Kinetic Monte Carlo Simulation of Oxygen and Cation Diffusion in Yttria-Stabilized Zirconia

NASA Technical Reports Server (NTRS)

Good, Brian

2011-01-01

Yttria-stabilized zirconia (YSZ) is of interest to the aerospace community, notably for its application as a thermal barrier coating for turbine engine components. In such an application, diffusion of both oxygen ions and cations is of concern. Oxygen diffusion can lead to deterioration of a coated part, and often necessitates an environmental barrier coating. Cation diffusion in YSZ is much slower than oxygen diffusion. However, such diffusion is a mechanism by which creep takes place, potentially affecting the mechanical integrity and phase stability of the coating. In other applications, the high oxygen diffusivity of YSZ is useful, and makes the material of interest for use as a solid-state electrolyte in fuel cells. The kinetic Monte Carlo (kMC) method offers a number of advantages compared with the more widely known molecular dynamics simulation method. In particular, kMC is much more efficient for the study of processes, such as diffusion, that involve infrequent events. We describe the results of kinetic Monte Carlo computer simulations of oxygen and cation diffusion in YSZ. Using diffusive energy barriers from ab initio calculations and from the literature, we present results on the temperature dependence of oxygen and cation diffusivity, and on the dependence of the diffusivities on yttria concentration and oxygen sublattice vacancy concentration. We also present results of the effect on diffusivity of oxygen vacancies in the vicinity of the barrier cations that determine the oxygen diffusion energy barriers.

Origin of the High-energy Neutrino Flux at IceCube

NASA Astrophysics Data System (ADS)

Carceller, J. M.; Illana, J. I.; Masip, M.; Meloni, D.

2018-01-01

We discuss the spectrum of the different components in the astrophysical neutrino flux reaching the Earth, and the possible contribution of each component to the high-energy IceCube data. We show that the diffuse flux from cosmic ray (CR) interactions with gas in our galaxy implies just two events among the 54-event sample. We argue that the neutrino flux from CR interactions in the intergalactic (intracluster) space depends critically on the transport parameter δ describing the energy dependence in the diffusion coefficient of galactic CRs. Our analysis motivates a {E}-2.1 neutrino spectrum with a drop at PeV energies that fits the data well, including the non-observation of the Glashow resonance at 6.3 PeV. We also show that a CR flux described by an unbroken power law may produce a neutrino flux with interesting spectral features (bumps and breaks) related to changes in the CR composition.

Technical report series on global modeling and data assimilation. Volume 2: Direct solution of the implicit formulation of fourth order horizontal diffusion for gridpoint models on the sphere

NASA Technical Reports Server (NTRS)

Li, Yong; Moorthi, S.; Bates, J. Ray; Suarez, Max J.

1994-01-01

High order horizontal diffusion of the form K Delta(exp 2m) is widely used in spectral models as a means of preventing energy accumulation at the shortest resolved scales. In the spectral context, an implicit formation of such diffusion is trivial to implement. The present note describes an efficient method of implementing implicit high order diffusion in global finite difference models. The method expresses the high order diffusion equation as a sequence of equations involving Delta(exp 2). The solution is obtained by combining fast Fourier transforms in longitude with a finite difference solver for the second order ordinary differential equation in latitude. The implicit diffusion routine is suitable for use in any finite difference global model that uses a regular latitude/longitude grid. The absence of a restriction on the timestep makes it particularly suitable for use in semi-Lagrangian models. The scale selectivity of the high order diffusion gives it an advantage over the uncentering method that has been used to control computational noise in two-time-level semi-Lagrangian models.

Search for Ultra-High-Energy Neutrinos with AMANDA-II

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

Ackermann, M.; Bernardini, E.; Adams, J.

2008-03-10

A search for diffuse neutrinos with energies in excess of 10{sup 5} GeV is conducted with AMANDA-II data recorded between 2000 and 2002. Above 10{sup 7} GeV, the Earth is essentially opaque to neutrinos. This fact, combined with the limited overburden of the AMANDA-II detector (roughly 1.5 km), concentrates these ultra-high-energy neutrinos at the horizon. The primary background for this analysis is bundles of downgoing, high-energy muons from the interaction of cosmic rays in the atmosphere. No statistically significant excess above the expected background is seen in the data, and an upper limit is set on the diffuse all-flavor neutrinomore » flux of E{sup 2}{phi}{sub 90%CL} < 2.7 x 10{sup -7} GeV cm{sup -2} s{sup -1} sr{sup -1} valid over the energy range of 2 x 10{sup 5} to 10{sup 9} GeV. A number of models that predict neutrino fluxes from active galactic nuclei are excluded at the 90% confidence level.« less

Search for Ultra High-Energy Neutrinos with AMANDA-II

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

IceCube Collaboration; Klein, Spencer; Ackermann, M.

2007-11-19

A search for diffuse neutrinos with energies in excess of 10{sup 5} GeV is conducted with AMANDA-II data recorded between 2000 and 2002. Above 10{sup 7} GeV, the Earth is essentially opaque to neutrinos. This fact, combined with the limited overburden of the AMANDA-II detector (roughly 1.5 km), concentrates these ultra high-energy neutrinos at the horizon. The primary background for this analysis is bundles of downgoing, high-energy muons from the interaction of cosmic rays in the atmosphere. No statistically significant excess above the expected background is seen in the data, and an upper limit is set on the diffuse all-flavormore » neutrino flux of E{sup 2} {Phi}{sub 90%CL} < 2.7 x 10{sup -7} GeV cm{sup -2}s{sup -1} sr{sup -1} valid over the energy range of 2 x 10{sup 5} GeV to 10{sup 9} GeV. A number of models which predict neutrino fluxes from active galactic nuclei are excluded at the 90% confidence level.« less

Confinement, Desolvation, And Electrosorption Effects on the Diffusion of Ions in Nanoporous Carbon Electrodes

PubMed Central

2015-01-01

Supercapacitors are electrochemical devices which store energy by ion adsorption on the surface of a porous carbon. They are characterized by high power delivery. The use of nanoporous carbon to increase their energy density should not hinder their fast charging. However, the mechanisms for ion transport inside electrified nanopores remain largely unknown. Here we show that the diffusion is characterized by a hierarchy of time scales arising from ion confinement, solvation, and electrosorption effects. By combining electrochemistry experiments with molecular dynamics simulations, we determine the in-pore conductivities and diffusion coefficients and their variations with the applied potential. We show that the diffusion of the ions is slower by 1 order of magnitude compared to the bulk electrolyte. The desolvation of the ions occurs on much faster time scales than electrosorption. PMID:26369420

Self-diffusion of Si and O in diopside-anorthite melt at high pressures

NASA Astrophysics Data System (ADS)

Tinker, David; Lesher, Charles E.; Hutcheon, Ian D.

2003-01-01

Self-diffusion coefficients for Si and O in Di 58An 42 liquid were measured from 1 to 4 GPa and temperatures from 1510 to 1764°C. Glass starting powders enriched in 18O and 28Si were mated to isotopically normal glass powders to form simple diffusion couples, and self-diffusion experiments were conducted in the piston cylinder device (1 and 2 GPa) and in the multianvil apparatus (3.5 and 4 GPa). Profiles of 18O/ 16O and 29,30Si/ 28Si were measured using secondary ion mass spectrometry. Self-diffusion coefficients for O (D(O)) are slightly greater than self-diffusion coefficients for Si (D(Si)) and are often the same within error. For example, D(O) = 4.20 ± 0.42 × 10 -11 m 2/s and D(Si) = 3.65 ± 0.37 × 10 -11 m 2/s at 1 GPa and 1662°C. Activation energies for self-diffusion are 215 ± 13 kJ/mol for O and 227 ± 13 kJ/mol for Si. Activation volumes for self-diffusion are -2.1 ± 0.4 cm 3/mol and -2.3 ± 0.4 cm 3/mol for O and Si, respectively. The similar self-diffusion coefficients for Si and O, similar activation energies, and small, negative activation volumes are consistent with Si and O transport by a cooperative diffusion mechanism, most likely involving the formation and disassociation of a high-coordinated intermediate species. The small absolute magnitudes of the activation volumes imply that Di 58An 42 liquid is close to a transition from negative to positive activation volume, and Adam-Gibbs theory suggests that this transition is linked to the existence of a critical fraction (˜0.6) of bridging oxygen.

Nuclear surface diffuseness revealed in nucleon-nucleus diffraction

NASA Astrophysics Data System (ADS)

Hatakeyama, S.; Horiuchi, W.; Kohama, A.

2018-05-01

The nuclear surface provides useful information on nuclear radius, nuclear structure, as well as properties of nuclear matter. We discuss the relationship between the nuclear surface diffuseness and elastic scattering differential cross section at the first diffraction peak of high-energy nucleon-nucleus scattering as an efficient tool in order to extract the nuclear surface information from limited experimental data involving short-lived unstable nuclei. The high-energy reaction is described by a reliable microscopic reaction theory, the Glauber model. Extending the idea of the black sphere model, we find one-to-one correspondence between the nuclear bulk structure information and proton-nucleus elastic scattering diffraction peak. This implies that we can extract both the nuclear radius and diffuseness simultaneously, using the position of the first diffraction peak and its magnitude of the elastic scattering differential cross section. We confirm the reliability of this approach by using realistic density distributions obtained by a mean-field model.

Li diffusion in epitaxial (11 $bar 2$ 0) ZnO thin films

NASA Astrophysics Data System (ADS)

Wu, P.; Zhong, J.; Emanetoglu, N. W.; Chen, Y.; Muthukumar, S.; Lu, Y.

2004-06-01

Zinc oxide (ZnO) possesses many interesting properties, such as a wide energy bandgap, large photoconductivity, and high excitonic binding energy. Chemical-vapor-deposition-grown ZnO films generally show n-type conductivity. A compensation doping process is needed to achieve piezoelectric ZnO, which is needed for surface acoustic wave (SAW), bulk acoustic wave, and micro-electromechanical system devices. In this work, a gas-phase diffusion process is developed to achieve piezoelectric (11bar 20) ZnO films. Comparative x-ray diffraction (XRD) and scanning electron microscopy (SEM) measurements confirmed that high crystal quality and good surface morphology were preserved after diffusion. Photoluminescence (PL) measurements show a broad band emission with a peak wavelength at ˜580 nm, which is associated with Li doping. The SAW, including both Rayleigh-wave and Love-wave modes, is achieved along different directions in piezoelectric (11bar 20) ZnO films grown on an r-plane sapphire substrate.

A novel high energy density rechargeable lithium/air battery.

PubMed

Zhang, Tao; Imanishi, Nobuyuki; Shimonishi, Yuta; Hirano, Atsushi; Takeda, Yasuo; Yamamoto, Osamu; Sammes, Nigel

2010-03-14

A novel rechargeable lithium/air battery was fabricated, which consisted of a water-stable multilayer Li-metal anode, acetic acid-water electrolyte, and a fuel-cell analogous air-diffusion cathode and possessed a high energy density of 779 W h kg(-1), twice that of the conventional graphite/LiCoO(2) cell.

The viscous lee wave problem and its implications for ocean modelling

NASA Astrophysics Data System (ADS)

Shakespeare, Callum J.; Hogg, Andrew McC.

2017-05-01

Ocean circulation models employ 'turbulent' viscosity and diffusivity to represent unresolved sub-gridscale processes such as breaking internal waves. Computational power has now advanced sufficiently to permit regional ocean circulation models to be run at sufficiently high (100 m-1 km) horizontal resolution to resolve a significant part of the internal wave spectrum. Here we develop theory for boundary generated internal waves in such models, and in particular, where the waves dissipate their energy. We focus specifically on the steady lee wave problem where stationary waves are generated by a large-scale flow acting across ocean bottom topography. We generalise the energy flux expressions of [Bell, T., 1975. Topographically generated internal waves in the open ocean. J. Geophys. Res. 80, 320-327] to include the effect of arbitrary viscosity and diffusivity. Applying these results for realistic parameter choices we show that in the present generation of models with O(1) m2s-1 horizontal viscosity/diffusivity boundary-generated waves will inevitably dissipate the majority of their energy within a few hundred metres of the boundary. This dissipation is a direct consequence of the artificially high viscosity/diffusivity, which is not always physically justified in numerical models. Hence, caution is necessary in comparing model results to ocean observations. Our theory further predicts that O(10-2) m2s-1 horizontal and O(10-4) m2s-1 vertical viscosity/diffusivity is required to achieve a qualitatively inviscid representation of internal wave dynamics in ocean models.

A Gossip-based Energy Efficient Protocol for Robust In-network Aggregation in Wireless Sensor Networks

NASA Astrophysics Data System (ADS)

Fauji, Shantanu

We consider the problem of energy efficient and fault tolerant in--network aggregation for wireless sensor networks (WSNs). In-network aggregation is the process of aggregation while collecting data from sensors to the base station. This process should be energy efficient due to the limited energy at the sensors and tolerant to the high failure rates common in sensor networks. Tree based in--network aggregation protocols, although energy efficient, are not robust to network failures. Multipath routing protocols are robust to failures to a certain degree but are not energy efficient due to the overhead in the maintenance of multiple paths. We propose a new protocol for in-network aggregation in WSNs, which is energy efficient, achieves high lifetime, and is robust to the changes in the network topology. Our protocol, gossip--based protocol for in-network aggregation (GPIA) is based on the spreading of information via gossip. GPIA is not only adaptive to failures and changes in the network topology, but is also energy efficient. Energy efficiency of GPIA comes from all the nodes being capable of selective message reception and detecting convergence of the aggregation early. We experimentally show that GPIA provides significant improvement over some other competitors like the Ridesharing, Synopsis Diffusion and the pure version of gossip. GPIA shows ten fold, five fold and two fold improvement over the pure gossip, the synopsis diffusion and Ridesharing protocols in terms of network lifetime, respectively. Further, GPIA retains gossip's robustness to failures and improves upon the accuracy of synopsis diffusion and Ridesharing.

Radio galaxies dominate the high-energy diffuse gamma-ray background

DOE PAGES

Hooper, Dan; Linden, Tim; Lopez, Alejandro

2016-08-09

It has been suggested that unresolved radio galaxies and radio quasars (sometimes referred to as misaligned active galactic nuclei) could be responsible for a significant fraction of the observed diffuse gamma-ray background. In this study, we use the latest data from the Fermi Gamma-Ray Space Telescope to characterize the gamma-ray emission from a sample of 51 radio galaxies. In addition to those sources that had previously been detected using Fermi data, we report here the first statistically significant detection of gamma-ray emission from the radio galaxies 3C 212, 3C 411, and B3 0309+411B. Combining this information with the radio fluxes,more » radio luminosity function, and redshift distribution of this source class, we find that radio galaxies dominate the diffuse gamma-ray background, generating 77.2(+25.4)(-9.4)% of this emission at energies above ~1 GeV . We discuss the implications of this result and point out that it provides support for scenarios in which IceCube's high-energy astrophysical neutrinos also originate from the same population of radio galaxies.« less

An Ab Initio and Kinetic Monte Carlo Simulation Study of Lithium Ion Diffusion on Graphene

PubMed Central

Zhong, Kehua; Yang, Yanmin; Xu, Guigui; Zhang, Jian-Min; Huang, Zhigao

2017-01-01

The Li+ diffusion coefficients in Li+-adsorbed graphene systems were determined by combining first-principle calculations based on density functional theory with Kinetic Monte Carlo simulations. The calculated results indicate that the interactions between Li ions have a very important influence on lithium diffusion. Based on energy barriers directly obtained from first-principle calculations for single-Li+ and two-Li+ adsorbed systems, a new equation predicting energy barriers with more than two Li ions was deduced. Furthermore, it is found that the temperature dependence of Li+ diffusion coefficients fits well to the Arrhenius equation, rather than meeting the equation from electrochemical impedance spectroscopy applied to estimate experimental diffusion coefficients. Moreover, the calculated results also reveal that Li+ concentration dependence of diffusion coefficients roughly fits to the equation from electrochemical impedance spectroscopy in a low concentration region; however, it seriously deviates from the equation in a high concentration region. So, the equation from electrochemical impedance spectroscopy technique could not be simply used to estimate the Li+ diffusion coefficient for all Li+-adsorbed graphene systems with various Li+ concentrations. Our work suggests that interactions between Li ions, and among Li ion and host atoms will influence the Li+ diffusion, which determines that the Li+ intercalation dependence of Li+ diffusion coefficient should be changed and complex. PMID:28773122

Energy diffusion controlled reaction rate of reacting particle driven by broad-band noise

NASA Astrophysics Data System (ADS)

Deng, M. L.; Zhu, W. Q.

2007-10-01

The energy diffusion controlled reaction rate of a reacting particle with linear weak damping and broad-band noise excitation is studied by using the stochastic averaging method. First, the stochastic averaging method for strongly nonlinear oscillators under broad-band noise excitation using generalized harmonic functions is briefly introduced. Then, the reaction rate of the classical Kramers' reacting model with linear weak damping and broad-band noise excitation is investigated by using the stochastic averaging method. The averaged Itô stochastic differential equation describing the energy diffusion and the Pontryagin equation governing the mean first-passage time (MFPT) are established. The energy diffusion controlled reaction rate is obtained as the inverse of the MFPT by solving the Pontryagin equation. The results of two special cases of broad-band noises, i.e. the harmonic noise and the exponentially corrected noise, are discussed in details. It is demonstrated that the general expression of reaction rate derived by the authors can be reduced to the classical ones via linear approximation and high potential barrier approximation. The good agreement with the results of the Monte Carlo simulation verifies that the reaction rate can be well predicted using the stochastic averaging method.

Transport properties in mixtures involving carbon dioxide at low and moderate density: test of several intermolecular potential energies and comparison with experiment

NASA Astrophysics Data System (ADS)

Moghadasi, Jalil; Yousefi, Fakhri; Papari, Mohammad Mehdi; Faghihi, Mohammad Ali; Mohsenipour, Ali Asghar

2009-09-01

It is the purpose of this paper to extract unlike intermolecular potential energies of five carbon dioxide-based binary gas mixtures including CO2-He, CO2-Ne, CO2-Ar, CO2-Kr, and CO2-Xe from viscosity data and compare the calculated potentials with other models potential energy reported in literature. Then, dilute transport properties consisting of viscosity, diffusion coefficient, thermal diffusion factor, and thermal conductivity of aforementioned mixtures are calculated from the calculated potential energies and compared with literature data. Rather accurate correlations for the viscosity coefficient of afore-cited mixtures embracing the temperature range 200 K < T < 3273.15 K is reproduced from the present unlike intermolecular potentials energy. Our estimated accuracies for the viscosity are to within ±2%. In addition, the calculated potential energies are used to present smooth correlations for other transport properties. The accuracies of the binary diffusion coefficients are of the order of ±3%. Finally, the unlike interaction energy and the calculated low density viscosity have been employed to calculate high density viscosities using Vesovic-Wakeham method.

Large-scale magnetic fields at high Reynolds numbers in magnetohydrodynamic simulations.

PubMed

Hotta, H; Rempel, M; Yokoyama, T

2016-03-25

The 11-year solar magnetic cycle shows a high degree of coherence in spite of the turbulent nature of the solar convection zone. It has been found in recent high-resolution magnetohydrodynamics simulations that the maintenance of a large-scale coherent magnetic field is difficult with small viscosity and magnetic diffusivity (≲10 (12) square centimenters per second). We reproduced previous findings that indicate a reduction of the energy in the large-scale magnetic field for lower diffusivities and demonstrate the recovery of the global-scale magnetic field using unprecedentedly high resolution. We found an efficient small-scale dynamo that suppresses small-scale flows, which mimics the properties of large diffusivity. As a result, the global-scale magnetic field is maintained even in the regime of small diffusivities-that is, large Reynolds numbers. Copyright © 2016, American Association for the Advancement of Science.

Multiscale model of light harvesting by photosystem II in plants

DOE PAGES

Amarnath, Kapil; Bennett, Doran I. G.; Schneider, Anna R.; ...

2016-01-19

The first step of photosynthesis in plants is the absorption of sunlight by pigments in the antenna complexes of photosystem II (PSII), followed by transfer of the nascent excitation energy to the reaction centers, where long-term storage as chemical energy is initiated. Quantum mechanical mechanisms must be invoked to explain the transport of excitation within individual antenna. However, it is unclear how these mechanisms influence transfer across assemblies of antenna and thus the photochemical yield at reaction centers in the functional thylakoid membrane. In this paper, we model light harvesting at the several-hundred-nanometer scale of the PSII membrane, while preservingmore » the dominant quantum effects previously observed in individual complexes. We show that excitation moves diffusively through the antenna with a diffusion length of 50 nm until it reaches a reaction center, where charge separation serves as an energetic trap. The diffusion length is a single parameter that incorporates the enhancing effect of excited state delocalization on individual rates of energy transfer as well as the complex kinetics that arise due to energy transfer and loss by decay to the ground state. The diffusion length determines PSII’s high quantum efficiency in ideal conditions, as well as how it is altered by the membrane morphology and the closure of reaction centers. Finally, we anticipate that the model will be useful in resolving the nonphotochemical quenching mechanisms that PSII employs in conditions of high light stress.« less

An improved time of flight gamma-ray telescope to monitor diffuse gamma-ray in the energy range 5 MeV - 50 MeV

NASA Technical Reports Server (NTRS)

Dacostafereiraneri, A.; Bui-Van, A.; Lavigne, J. M.; Sabaud, C.; Vedrenne, G.; Agrinier, B.; Gouiffes, C.

1985-01-01

A time of flight measuring device is the basic triggering system of most of medium and high energy gamma-ray telescopes. A simple gamma-ray telescope has been built in order to check in flight conditions the functioning of an advanced time of flight system. The technical ratings of the system are described. This telescope has been flown twice with stratospheric balloons, its axis being oriented at various Zenital directions. Flight results are presented for diffuse gamma-rays, atmospheric secondaries, and various causes of noise in the 5 MeV-50 MeV energy range.

Fast diffusion of native defects and impurities in perovskite solar cell material CH 3NH 3PbI 3

DOE PAGES

Yang, Dongwen; Ming, Wenmei; Shi, Hongliang; ...

2016-06-01

CH 3NH 3PbI 3-based solar cells have shown remarkable progress in recent years but have also suffered from structural, electrical, and chemical instabilities related to the soft lattices and the chemistry of these halides. One of the instabilities is ion migration, which may cause current–voltage hysteresis in CH 3NH 3PbI 3 solar cells. Significant ion diffusion and ionic conductivity in CH 3NH 3PbI 3 have been reported; their nature, however, remain controversial. In the literature, the use of different experimental techniques leads to the observation of different diffusing ions (either iodine or CH 3NH 3 ion); the calculated diffusion barriersmore » for native defects scatter in a wide range; the calculated defect formation energies also differ qualitatively. These controversies hinder the understanding and the control of the ion migration in CH 3NH 3PbI 3. In this paper, we show density functional theory calculations of both the diffusion barriers and the formation energies for native defects (V I +, MA i +, V MA –, and I i –) and the Au impurity in CH 3NH 3PbI 3. V I + is found to be the dominant diffusing defect due to its low formation energy and the low diffusion barrier. I i – and MA i + also have low diffusion barriers but their formation energies are relatively high. The hopping rate of V I + is further calculated taking into account the contribution of the vibrational entropy, confirming V I + as a fast diffuser. We discuss approaches for managing defect population and migration and suggest that chemically modifying surfaces, interfaces, and grain boundaries may be effective in controlling the population of the iodine vacancy and the device polarization. We further show that the formation energy and the diffusion barrier of Au interstitial in CH 3NH 3PbI 3 are both low. As a result, it is thus possible that Au can diffuse into CH3NH3PbI3 under bias in devices (e.g., solar cell, photodetector) with Au/CH 3NH 3PbI 3 interfaces and modify the electronic properties of CH 3NH 3PbI 3.« less

Fast diffusion of native defects and impurities in perovskite solar cell material CH 3NH 3PbI 3

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

Yang, Dongwen; Ming, Wenmei; Shi, Hongliang

CH 3NH 3PbI 3-based solar cells have shown remarkable progress in recent years but have also suffered from structural, electrical, and chemical instabilities related to the soft lattices and the chemistry of these halides. One of the instabilities is ion migration, which may cause current–voltage hysteresis in CH 3NH 3PbI 3 solar cells. Significant ion diffusion and ionic conductivity in CH 3NH 3PbI 3 have been reported; their nature, however, remain controversial. In the literature, the use of different experimental techniques leads to the observation of different diffusing ions (either iodine or CH 3NH 3 ion); the calculated diffusion barriersmore » for native defects scatter in a wide range; the calculated defect formation energies also differ qualitatively. These controversies hinder the understanding and the control of the ion migration in CH 3NH 3PbI 3. In this paper, we show density functional theory calculations of both the diffusion barriers and the formation energies for native defects (V I +, MA i +, V MA –, and I i –) and the Au impurity in CH 3NH 3PbI 3. V I + is found to be the dominant diffusing defect due to its low formation energy and the low diffusion barrier. I i – and MA i + also have low diffusion barriers but their formation energies are relatively high. The hopping rate of V I + is further calculated taking into account the contribution of the vibrational entropy, confirming V I + as a fast diffuser. We discuss approaches for managing defect population and migration and suggest that chemically modifying surfaces, interfaces, and grain boundaries may be effective in controlling the population of the iodine vacancy and the device polarization. We further show that the formation energy and the diffusion barrier of Au interstitial in CH 3NH 3PbI 3 are both low. As a result, it is thus possible that Au can diffuse into CH3NH3PbI3 under bias in devices (e.g., solar cell, photodetector) with Au/CH 3NH 3PbI 3 interfaces and modify the electronic properties of CH 3NH 3PbI 3.« less

Diffusion induced atomic islands on the surface of Ni/Cu nanolayers

NASA Astrophysics Data System (ADS)

Takáts, Viktor; Csik, Attila; Hakl, József; Vad, Kálmán

2018-05-01

Surface islands formed by grain-boundary diffusion has been studied in Ni/Cu nanolayers by in-situ low energy ion scattering spectroscopy, X-ray photoelectron spectroscopy, scanning probe microscopy and ex-situ depth profiling based on ion sputtering. In this paper a new experimental approach of measurement of grain-boundary diffusion coefficients is presented. Appearing time of copper atoms diffused through a few nanometer thick nickel layer has been detected by low energy ion scattering spectroscopy with high sensitivity. The grain-boundary diffusion coefficient can be directly calculated from this appearing time without using segregation factors in calculations. The temperature range of 423-463 K insures the pure C-type diffusion kinetic regime. The most important result is that surface coverage of Ni layer by Cu atoms reaches a maximum during annealing and stays constant if the annealing procedure is continued. Scanning probe microscopy measurements show a Volmer-Weber type layer growth of Cu layer on the Ni surface in the form of Cu atomic islands. Depth distribution of Cu in Ni layer has been determined by depth profile analysis.

Toward the existence of ultrafast diffusion paths in Cu with a gradient microstructure: Room temperature diffusion of Ni

NASA Astrophysics Data System (ADS)

Wang, Z. B.; Lu, K.; Wilde, G.; Divinski, S.

2008-09-01

Room temperature diffusion of Ni63 in Cu with a gradient microstructure prepared by surface mechanical attrition treatment (SMAT) was investigated by applying the radiotracer technique. The results reveal significant penetration of Ni into the nanostructured layer. The relevant diffusivity is higher than that along the conventional high-angle grain boundaries by about six orders of magnitude. This behavior is associated with a higher energy state of internal interfaces produced via plastic deformation. The diffusivity in the top surface layer is somewhat smaller than that in the subsurface layer. This fact is related to nanotwin formation in the former during SMAT.

Resonant scattering of energetic electrons in the plasmasphere by monotonic whistler-mode waves artificially generated by ionospheric modification

NASA Astrophysics Data System (ADS)

Chang, S. S.; Ni, B. B.; Bortnik, J.; Zhou, C.; Zhao, Z. Y.; Li, J. X.; Gu, X. D.

2014-05-01

Modulated high-frequency (HF) heating of the ionosphere provides a feasible means of artificially generating extremely low-frequency (ELF)/very low-frequency (VLF) whistler waves, which can leak into the inner magnetosphere and contribute to resonant interactions with high-energy electrons in the plasmasphere. By ray tracing the magnetospheric propagation of ELF/VLF emissions artificially generated at low-invariant latitudes, we evaluate the relativistic electron resonant energies along the ray paths and show that propagating artificial ELF/VLF waves can resonate with electrons from ~ 100 keV to ~ 10 MeV. We further implement test particle simulations to investigate the effects of resonant scattering of energetic electrons due to triggered monotonic/single-frequency ELF/VLF waves. The results indicate that within the period of a resonance timescale, changes in electron pitch angle and kinetic energy are stochastic, and the overall effect is cumulative, that is, the changes averaged over all test electrons increase monotonically with time. The localized rates of wave-induced pitch-angle scattering and momentum diffusion in the plasmasphere are analyzed in detail for artificially generated ELF/VLF whistlers with an observable in situ amplitude of ~ 10 pT. While the local momentum diffusion of relativistic electrons is small, with a rate of < 10-7 s-1, the local pitch-angle scattering can be intense near the loss cone with a rate of ~ 10-4 s-1. Our investigation further supports the feasibility of artificial triggering of ELF/VLF whistler waves for removal of high-energy electrons at lower L shells within the plasmasphere. Moreover, our test particle simulation results show quantitatively good agreement with quasi-linear diffusion coefficients, confirming the applicability of both methods to evaluate the resonant diffusion effect of artificial generated ELF/VLF whistlers.

The spectrum of isotropic diffuse gamma-ray emission between 100 MeV and 820 GeV

DOE PAGES

Ackermann, M.; Ajello, M.; Albert, A.; ...

2015-01-19

We present that the γ-ray sky can be decomposed into individually detected sources, diffuse emission attributed to the interactions of Galactic cosmic rays with gas and radiation fields, and a residual all-sky emission component commonly called the isotropic diffuse γ-ray background (IGRB). The IGRB comprises all extragalactic emissions too faint or too diffuse to be resolved in a given survey, as well as any residual Galactic foregrounds that are approximately isotropic. The first IGRB measurement with the Large Area Telescope (LAT) on board the Fermi Gamma-ray Space Telescope (Fermi) used 10 months of sky-survey data and considered an energy rangemore » between 200 MeV and 100 GeV. Improvements in event selection and characterization of cosmic-ray backgrounds, better understanding of the diffuse Galactic emission (DGE), and a longer data accumulation of 50 months allow for a refinement and extension of the IGRB measurement with the LAT, now covering the energy range from 100 MeV to 820 GeV. The IGRB spectrum shows a significant high-energy cutoff feature and can be well described over nearly four decades in energy by a power law with exponential cutoff having a spectral index of 2.32 ± 0.02 and a break energy of (279 ± 52) GeV using our baseline DGE model. In conclusion, the total intensity attributed to the IGRB is (7.2 ± 0.6) × 10 –6 cm –2 s –1 sr –1 above 100 MeV, with an additional +15%/–30% systematic uncertainty due to the Galactic diffuse foregrounds.« less

THE SPECTRUM OF ISOTROPIC DIFFUSE GAMMA-RAY EMISSION BETWEEN 100 MeV AND 820 GeV

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

Ackermann, M.; Buehler, R.; Ajello, M.

2015-01-20

The γ-ray sky can be decomposed into individually detected sources, diffuse emission attributed to the interactions of Galactic cosmic rays with gas and radiation fields, and a residual all-sky emission component commonly called the isotropic diffuse γ-ray background (IGRB). The IGRB comprises all extragalactic emissions too faint or too diffuse to be resolved in a given survey, as well as any residual Galactic foregrounds that are approximately isotropic. The first IGRB measurement with the Large Area Telescope (LAT) on board the Fermi Gamma-ray Space Telescope (Fermi) used 10 months of sky-survey data and considered an energy range between 200 MeV and 100 GeV. Improvementsmore » in event selection and characterization of cosmic-ray backgrounds, better understanding of the diffuse Galactic emission (DGE), and a longer data accumulation of 50 months allow for a refinement and extension of the IGRB measurement with the LAT, now covering the energy range from 100 MeV to 820 GeV. The IGRB spectrum shows a significant high-energy cutoff feature and can be well described over nearly four decades in energy by a power law with exponential cutoff having a spectral index of 2.32 ± 0.02 and a break energy of (279 ± 52) GeV using our baseline DGE model. The total intensity attributed to the IGRB is (7.2 ± 0.6) × 10{sup –6} cm{sup –2} s{sup –1} sr{sup –1} above 100 MeV, with an additional +15%/–30% systematic uncertainty due to the Galactic diffuse foregrounds.« less

Magnetostrictive clad steel plates for high-performance vibration energy harvesting

NASA Astrophysics Data System (ADS)

Yang, Zhenjun; Nakajima, Kenya; Onodera, Ryuichi; Tayama, Tsuyoki; Chiba, Daiki; Narita, Fumio

2018-02-01

Energy harvesting technology is becoming increasingly important with the appearance of the Internet of things. In this study, a magnetostrictive clad steel plate for harvesting vibration energy was proposed. It comprises a cold-rolled FeCo alloy and cold-rolled steel joined together by thermal diffusion bonding. The performances of the magnetostrictive FeCo clad steel plate and conventional FeCo plate cantilevers were compared under bending vibration; the results indicated that the clad steel plate construct exhibits high voltage and power output compared to a single-plate construct. Finite element analysis of the cantilevers under bending provided insights into the magnetic features of a clad steel plate, which is crucial for its high performance. For comparison, the experimental results of a commercial piezoelectric bimorph cantilever were also reported. In addition, the cold-rolled FeCo and Ni alloys were joined by thermal diffusion bonding, which exhibited outstanding energy harvesting performance. The larger the plate volume, the more the energy generated. The results of this study indicated not only a promising application for the magnetostrictive FeCo clad steel plate as an efficient energy harvester, related to small vibrations, but also the notable feasibility for the formation of integrated units to support high-power trains, automobiles, and electric vehicles.

Integrating diffusion maps with umbrella sampling: Application to alanine dipeptide

NASA Astrophysics Data System (ADS)

Ferguson, Andrew L.; Panagiotopoulos, Athanassios Z.; Debenedetti, Pablo G.; Kevrekidis, Ioannis G.

2011-04-01

Nonlinear dimensionality reduction techniques can be applied to molecular simulation trajectories to systematically extract a small number of variables with which to parametrize the important dynamical motions of the system. For molecular systems exhibiting free energy barriers exceeding a few kBT, inadequate sampling of the barrier regions between stable or metastable basins can lead to a poor global characterization of the free energy landscape. We present an adaptation of a nonlinear dimensionality reduction technique known as the diffusion map that extends its applicability to biased umbrella sampling simulation trajectories in which restraining potentials are employed to drive the system into high free energy regions and improve sampling of phase space. We then propose a bootstrapped approach to iteratively discover good low-dimensional parametrizations by interleaving successive rounds of umbrella sampling and diffusion mapping, and we illustrate the technique through a study of alanine dipeptide in explicit solvent.

High energy gamma ray results from the second small astronomy satellite

NASA Technical Reports Server (NTRS)

Fichtel, C. E.; Hartman, R. C.; Kniffen, D. A.; Thompson, D. J.; Bignami, G. F.; Oegelman, H.; Oezel, M. F.; Tuemer, T.

1974-01-01

A high energy (35 MeV) gamma ray telescope employing a thirty-two level magnetic core spark chamber system was flown on SAS 2. The high energy galactic gamma radiation is observed to dominate over the general diffuse radiation along the entire galactic plane, and when examined in detail, the longitudinal and latitudinal distribution seem generally correlated with galactic structural features, particularly with arm segments. The general high energy gamma radiation from the galactic plane, explained on the basis of its angular distribution and magnitude, probably results primarily from cosmic ray interactions with interstellar matter.

Adsorption and diffusion of Au atoms on the (001) surface of Ti, Zr, Hf, V, Nb, Ta, and Mo carbides.

PubMed

Florez, Elizabeth; Viñes, Francesc; Rodriguez, Jose A; Illas, Francesc

2009-06-28

The adsorption of atomic Au on the (001) surface of TiC, ZrC, HfC, VC, NbC, TaC, and delta-MoC and the mechanism of diffusion of this adatom through the surface have been studied in terms of a periodic density functional theory based approach. In all the cases, the Au adsorption energies are in the range of 1.90-2.35 eV. The moderately large adsorption energies allow the Au diffusion before desorption could take place. For TiC(001), ZrC(001), and HfC(001), atomic Au is adsorbed directly on top of C atoms and diffusion takes place along the diagonal of the squares formed by M-C-M-C atoms with the transition state located above the hollow sites. For the rest of transition metal carbides the situation is less simple with the appearance of more than one stable adsorption site, as for NbC and TaC, of a small energy barrier for diffusion around the most stable adsorption site and of a more complex diffusion pathway. The small energy barrier for diffusion around the most stable site will result in a highly mobile Au species which could be observed in scanning tunnel microscope experiments. After depositing Au on metal-carbide surfaces, there is a noticeable charge transfer from the substrate to the adsorbed Au atom. The electronic perturbations on Au increase when going from TiC to ZrC or TaC. Our results indicate that metal carbides should be better supports for the chemical activation of Au than metal oxides.

Diffusive Tidal Evolution for Migrating Hot Jupiters

NASA Astrophysics Data System (ADS)

Wu, Yanqin

2018-03-01

I consider a Jovian planet on a highly eccentric orbit around its host star, a situation produced by secular interactions with its planetary or stellar companions. The tidal interactions at every periastron passage exchange energy between the orbit and the planet’s degree-2 fundamental-mode. Starting from zero energy, the f-mode can diffusively grow to large amplitudes if its one-kick energy gain is ≥10‑5 of the orbital energy. This requires a pericenter distance of ≤4 tidal radii (or 1.6 Roche radii). If the f-mode has a non-negligible initial energy, diffusive evolution can occur at a lower threshold. The first effect can stall the secular migration as the f-mode can absorb orbital energy and decouple the planet from its secular perturbers, parking all migrating jupiters safely outside the zone of tidal disruption. The second effect leads to rapid orbit circularization as it allows an excited f-mode to continuously absorb orbital energy as the orbit eccentricity decreases. So without any explicit dissipation, other than the fact that the f-mode will damp nonlinearly when its amplitude reaches unity, the planet can be transported from a few au to ∼0.2 au in ∼104 years. Such a rapid circularization is equivalent to a dissipation factor Q ∼ 1, and it explains the observed deficit of super-eccentric Jovian planets. Lastly, the repeated f-mode breaking likely deposits energy and angular momentum in the outer envelope and avoids thermally ablating the planet. Overall, this work boosts the case for hot Jupiter formation through high-eccentricity secular migration.

First principles study of intrinsic defects in hexagonal tungsten carbide

NASA Astrophysics Data System (ADS)

Kong, Xiang-Shan; You, Yu-Wei; Xia, J. H.; Liu, C. S.; Fang, Q. F.; Luo, G.-N.; Huang, Qun-Ying

2010-11-01

The characteristics of intrinsic defects are important for the understanding of self-diffusion processes, mechanical strength, brittleness, and plasticity of tungsten carbide, which are present in the divertor of fusion reactors. Here, we use first-principles calculations to investigate the stability of point defects and their complexes in tungsten carbide. Our results confirm that the defect formation energies of carbon are much lower than that of tungsten and reveal the carbon vacancy to be the dominant defect in tungsten carbide. The C sbnd C dimer configuration along the dense a direction is the most stable configuration of carbon interstitial defect. The results of carbon defect diffusion show that the carbon vacancy stay for a wide range of temperature because of extremely high diffusion barriers, while carbon interstitial migration is activated at lower temperatures for its considerably lower activation energy. Both of them prefer to diffusion in carbon basal plane.

Heavy weak bosons, cosmic antimatter and DUMAND. 2: Looking for cosmic antimatter with DUMAND

NASA Technical Reports Server (NTRS)

Stecker, F. W.; Brown, R. W.

1980-01-01

Discussion of various means for using high energy neutrino astronomy to directly test for the existence of cosmic antimatter on a significant cosmological scale is presented. Studies of the ultrahigh energy diffuse neutrino background using acoustic detector and high mass Glashow resonances are reported. Point source studies are also discussed.

Clustering on Magnesium Surfaces – Formation and Diffusion Energies

DOE PAGES

Chu, Haijian; Huang, Hanchen; Wang, Jian

2017-07-12

The formation and diffusion energies of atomic clusters on Mg surfaces determine the surface roughness and formation of faulted structure, which in turn affect the mechanical deformation of Mg. This paper reports first principles density function theory (DFT) based quantum mechanics calculation results of atomic clustering on the low energy surfaces {0001} and {more » $$\\bar{1}$$011} . In parallel, molecular statics calculations serve to test the validity of two interatomic potentials and to extend the scope of the DFT studies. On a {0001} surface, a compact cluster consisting of few than three atoms energetically prefers a face-centered-cubic stacking, to serve as a nucleus of stacking fault. On a {$$\\bar{1}$$011} , clusters of any size always prefer hexagonal-close-packed stacking. Adatom diffusion on surface {$$\\bar{1}$$011} is high anisotropic while isotropic on surface (0001). Three-dimensional Ehrlich–Schwoebel barriers converge as the step height is three atomic layers or thicker. FInally, adatom diffusion along steps is via hopping mechanism, and that down steps is via exchange mechanism.« less

Clustering on Magnesium Surfaces – Formation and Diffusion Energies

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

Chu, Haijian; Huang, Hanchen; Wang, Jian

The formation and diffusion energies of atomic clusters on Mg surfaces determine the surface roughness and formation of faulted structure, which in turn affect the mechanical deformation of Mg. This paper reports first principles density function theory (DFT) based quantum mechanics calculation results of atomic clustering on the low energy surfaces {0001} and {more » $$\\bar{1}$$011} . In parallel, molecular statics calculations serve to test the validity of two interatomic potentials and to extend the scope of the DFT studies. On a {0001} surface, a compact cluster consisting of few than three atoms energetically prefers a face-centered-cubic stacking, to serve as a nucleus of stacking fault. On a {$$\\bar{1}$$011} , clusters of any size always prefer hexagonal-close-packed stacking. Adatom diffusion on surface {$$\\bar{1}$$011} is high anisotropic while isotropic on surface (0001). Three-dimensional Ehrlich–Schwoebel barriers converge as the step height is three atomic layers or thicker. FInally, adatom diffusion along steps is via hopping mechanism, and that down steps is via exchange mechanism.« less

Pitch angle scattering of relativistic electrons from stationary magnetic waves: Continuous Markov process and quasilinear theory

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

Lemons, Don S.

2012-01-15

We develop a Markov process theory of charged particle scattering from stationary, transverse, magnetic waves. We examine approximations that lead to quasilinear theory, in particular the resonant diffusion approximation. We find that, when appropriate, the resonant diffusion approximation simplifies the result of the weak turbulence approximation without significant further restricting the regime of applicability. We also explore a theory generated by expanding drift and diffusion rates in terms of a presumed small correlation time. This small correlation time expansion leads to results valid for relatively small pitch angle and large wave energy density - a regime that may govern pitchmore » angle scattering of high-energy electrons into the geomagnetic loss cone.« less

Pseudocapacitance of TiO2-x /CNT Anodes for High-Performance Quasi-Solid-State Li-Ion and Na-Ion Capacitors.

PubMed

Que, Lan-Fang; Yu, Fu-Da; Wang, Zhen-Bo; Gu, Da-Ming

2018-04-01

It is challenging for flexible solid-state hybrid capacitors to achieve high-energy-high-power densities in both Li-ion and Na-ion systems, and the kinetics discrepancy between the sluggish faradaic anode and the rapid capacitive cathode is the most critical issue needs to be addressed. To improve Li-ion/Na-ion diffusion kinetics, flexible oxygen-deficient TiO 2- x /CNT composite film with ultrafast electron/ion transport network is constructed as self-supported and light-weight anode for a quasi-solid-state hybrid capacitor. It is found that the designed porous yolk-shell structure endows large surface area and provides short diffusion length, the oxygen-deficient composite film can improve electrical conductivity, and enhance ion diffusion kinetic by introducing intercalation pseudocapacitance, therefore resulting in advance electrochemical properties. It exhibits high capacity, excellent rate performance, and long cycle life when utilized as self-supported anodes for Li-ion and Na-ion batteries. When assembled with activated carbon/carbon nanotube (AC/CNT) flexible cathode, using ion conducting gel polymer as the electrolyte, high energy densities of 104 and 109 Wh kg -1 are achieved at 250 W kg -1 in quasi-solid-state Li-ion and Na-ion capacitors (LICs and SICs), respectively. Still, energy densities of 32 and 36 Wh kg -1 can be maintained at high power densities of 5000 W kg -1 in LICs and SICs. © 2018 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Multigrid treatment of implicit continuum diffusion

NASA Astrophysics Data System (ADS)

Francisquez, Manaure; Zhu, Ben; Rogers, Barrett

2017-10-01

Implicit treatment of diffusive terms of various differential orders common in continuum mechanics modeling, such as computational fluid dynamics, is investigated with spectral and multigrid algorithms in non-periodic 2D domains. In doubly periodic time dependent problems these terms can be efficiently and implicitly handled by spectral methods, but in non-periodic systems solved with distributed memory parallel computing and 2D domain decomposition, this efficiency is lost for large numbers of processors. We built and present here a multigrid algorithm for these types of problems which outperforms a spectral solution that employs the highly optimized FFTW library. This multigrid algorithm is not only suitable for high performance computing but may also be able to efficiently treat implicit diffusion of arbitrary order by introducing auxiliary equations of lower order. We test these solvers for fourth and sixth order diffusion with idealized harmonic test functions as well as a turbulent 2D magnetohydrodynamic simulation. It is also shown that an anisotropic operator without cross-terms can improve model accuracy and speed, and we examine the impact that the various diffusion operators have on the energy, the enstrophy, and the qualitative aspect of a simulation. This work was supported by DOE-SC-0010508. This research used resources of the National Energy Research Scientific Computing Center (NERSC).

Metalloid Aluminum Clusters with Fluorine

DTIC Science & Technology

2016-12-01

molecular dynamics, binding energy , siesta code, density of states, projected density of states 15. NUMBER OF PAGES 69 16. PRICE CODE 17. SECURITY...high energy density compared to explosives, but typically release this energy slowly via diffusion-limited combustion. There is recent interest in using...examine the cluster binding energy and electronic structure. Partial fluorine substitution in a prototypical aluminum-cyclopentadienyl cluster results

Ballistic Motion of Enzymes that Catalyze Highly Exothermic Reactions

NASA Astrophysics Data System (ADS)

Tsekouras, Konstantinos; Pressé, Steve

Recently we proposed that the experimentally observed enhanced diffusion of enzymes catalyzing highly exothermic reactions is a consequence of their mechanism for dissipating reaction energy. More specifically, we proposed that reaction energy spreads out from the reaction site in the form of an acoustic wave which causes the enzyme to asymmetrically deform into the solvent. The solvent reaction propels the enzyme. However, it has been noted that in water, high viscosity should reduce enzyme momentum to zero within a few ps, so any diffusion increase should not be observable. Here we provide a model explaining how small volumetric expansions of biomolecules inside water may cause fluid compression that in turn creates regions of low fluid density around the biomolecule. We then investigate the dynamics of the biomolecule in the presence of these perturbations.

Defect chemistry and lithium transport in Li3OCl anti-perovskite superionic conductors.

PubMed

Lu, Ziheng; Chen, Chi; Baiyee, Zarah Medina; Chen, Xin; Niu, Chunming; Ciucci, Francesco

2015-12-28

Lithium-rich anti-perovskites (LiRAPs) are a promising family of solid electrolytes, which exhibit ionic conductivities above 10(-3) S cm(-1) at room temperature, among the highest reported values to date. In this work, we investigate the defect chemistry and the associated lithium transport in Li3OCl, a prototypical LiRAP, using ab initio density functional theory (DFT) calculations and classical molecular dynamics (MD) simulations. We studied three types of charge neutral defect pairs, namely the LiCl Schottky pair, the Li2O Schottky pair, and the Li interstitial with a substitutional defect of O on the Cl site. Among them the LiCl Schottky pair has the lowest binding energy and is the most energetically favorable for diffusion as computed by DFT. This is confirmed by classical MD simulations, where the computed Li ion diffusion coefficients for LiCl Schottky systems are significantly higher than those for the other two defects considered and the activation energy in LiCl deficient Li3OCl is comparable to experimental values. The high conductivities and low activation energies of LiCl Schottky systems are explained by the low energy pathways of Li between the Cl vacancies. We propose that Li vacancy hopping is the main diffusion mechanism in highly conductive Li3OCl.

On the Spectral Hardening at gsim300 keV in Solar Flares

NASA Astrophysics Data System (ADS)

Li, G.; Kong, X.; Zank, G.; Chen, Y.

2013-05-01

It has long been noted that the spectra of observed continuum emissions in many solar flares are consistent with double power laws with a hardening at energies gsim300 keV. It is now widely believed that at least in electron-dominated events, the hardening in the photon spectrum reflects an intrinsic hardening in the source electron spectrum. In this paper, we point out that a power-law spectrum of electrons with a hardening at high energies can be explained by the diffusive shock acceleration of electrons at a termination shock with a finite width. Our suggestion is based on an early analytical work by Drury et al., where the steady-state transport equation at a shock with a tanh profile was solved for a p-independent diffusion coefficient. Numerical simulations with a p-dependent diffusion coefficient show hardenings in the accelerated electron spectrum that are comparable with observations. One necessary condition for our proposed scenario to work is that high-energy electrons resonate with the inertial range of the MHD turbulence and low-energy electrons resonate with the dissipation range of the MHD turbulence at the acceleration site, and the spectrum of the dissipation range ~k -2.7. A ~k -2.7 dissipation range spectrum is consistent with recent solar wind observations.

Practical application of noise diffusion in U-70 synchrotron

NASA Astrophysics Data System (ADS)

Ivanov, S. V.; Lebedev, O. P.

2016-12-01

This paper briefly outlines the physical substantiation and the engineering implementation of technological systems in the U-70 synchrotron based on controllable noise diffusion of the beam. They include two systems of stochastic slow beam extraction (for high and intermediate energy) and the system of longitudinal noise RF gymnastics designated for flattening the bunch distribution over the azimuth.

Method of making self-aligned lightly-doped-drain structure for MOS transistors

DOEpatents

Weiner, Kurt H.; Carey, Paul G.

2001-01-01

A process for fabricating lightly-doped-drains (LDD) for short-channel metal oxide semiconductor (MOS) transistors. The process utilizes a pulsed laser process to incorporate the dopants, thus eliminating the prior oxide deposition and etching steps. During the process, the silicon in the source/drain region is melted by the laser energy. Impurities from the gas phase diffuse into the molten silicon to appropriately dope the source/drain regions. By controlling the energy of the laser, a lightly-doped-drain can be formed in one processing step. This is accomplished by first using a single high energy laser pulse to melt the silicon to a significant depth and thus the amount of dopants incorporated into the silicon is small. Furthermore, the dopants incorporated during this step diffuse to the edge of the MOS transistor gate structure. Next, many low energy laser pulses are used to heavily dope the source/drain silicon only in a very shallow region. Because of two-dimensional heat transfer at the MOS transistor gate edge, the low energy pulses are inset from the region initially doped by the high energy pulse. By computer control of the laser energy, the single high energy laser pulse and the subsequent low energy laser pulses are carried out in a single operational step to produce a self-aligned lightly-doped-drain-structure.

Bayesian framework for modeling diffusion processes with nonlinear drift based on nonlinear and incomplete observations.

PubMed

Wu, Hao; Noé, Frank

2011-03-01

Diffusion processes are relevant for a variety of phenomena in the natural sciences, including diffusion of cells or biomolecules within cells, diffusion of molecules on a membrane or surface, and diffusion of a molecular conformation within a complex energy landscape. Many experimental tools exist now to track such diffusive motions in single cells or molecules, including high-resolution light microscopy, optical tweezers, fluorescence quenching, and Förster resonance energy transfer (FRET). Experimental observations are most often indirect and incomplete: (1) They do not directly reveal the potential or diffusion constants that govern the diffusion process, (2) they have limited time and space resolution, and (3) the highest-resolution experiments do not track the motion directly but rather probe it stochastically by recording single events, such as photons, whose properties depend on the state of the system under investigation. Here, we propose a general Bayesian framework to model diffusion processes with nonlinear drift based on incomplete observations as generated by various types of experiments. A maximum penalized likelihood estimator is given as well as a Gibbs sampling method that allows to estimate the trajectories that have caused the measurement, the nonlinear drift or potential function and the noise or diffusion matrices, as well as uncertainty estimates of these properties. The approach is illustrated on numerical simulations of FRET experiments where it is shown that trajectories, potentials, and diffusion constants can be efficiently and reliably estimated even in cases with little statistics or nonequilibrium measurement conditions.

Some remarks on relativistic diffusion and the spectral dimension criterion

NASA Astrophysics Data System (ADS)

Muniz, C. R.; Cunha, M. S.; Filho, R. N. Costa; Bezerra, V. B.

2015-01-01

The spectral dimension ds for high energies is calculated using the Relativistic Schrödinger Equation Analytically Continued (RSEAC) instead of the so-called Telegraph's equation (TE), in both ultraviolet (UV) and infrared (IR) regimens. Regarding the TE, the recent literature presents difficulties related to its stochastic derivation and interpretation, advocating the use of the RSEAC to properly describe the relativistic diffusion phenomena. Taking into account that the Lorentz symmetry is broken in UV regime at Lifshitz point, we show that there exists a degeneracy in very high energies, meaning that both the RSEAC and TE correctly describe the diffusion processes at these energy scales, at least under the spectral dimension criterion. In fact, both the equations yield the same result, namely, ds=2 , a dimensional reduction that is compatible with several theories of quantum gravity. This result is reached even when one takes into account a cosmological model, as for example, the de Sitter universe. On the other hand, in the IR regimen, such degeneracy is lifted in favor of the approach via TE, due to the fact that only this equation provides the correct value for ds, which is equal to the actual number of spacetime dimensions, i.e., ds=4 , while RSEAC yields ds=3 , so that a diffusing particle described by this method experiences a three-dimensional spacetime.

Synthesis and Performance Characterization of a Nanocomposite Ternary Thermite: Al/Fe2O3/SiO2

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

Prentice, D; Pantoya, M L; Clapsaddle, B J

2005-02-04

Making solid energetic materials requires the physical mixing of solid fuels and oxidizers or the incorporation of fuel and oxidizing moieties into a single molecule. The former are referred to as composite energetic materials (i.e., thermites, propellants, pyrotechnics) and the latter are deemed monomolecular energetic materials (i.e., explosives). Mass diffusion between the fuel and oxidizer is the rate controlling step for composite reactions while bond breaking and chemical kinetics control monomolecular reactions. Although composites have higher energy densities than monomolecular species, they release that energy over a longer period of time because diffusion controlled reactions are considerably slower than chemistrymore » controlled reactions. Conversely, monomolecular species exhibit greater power due to more rapid kinetics than physically mixed energetics. Reducing the diffusion distance between fuel and oxidizer species within an energetic composite would enhance the reaction rate. Recent advances in nanotechnology have spurred the development of nano-scale fuel and oxidizer particles that can be combined into a composite and effectively reduce diffusion distances to nano-scale dimensions or less. These nanocomposites have the potential to deliver the best of both worlds: high energy density of the physically mixed composite with the high power of the monomolecular species. Toward this end, researchers at Lawrence Livermore National Laboratory (LLNL) developed nano-particle synthesis techniques, based on sol-gel chemistry, for the production of thermite nanocomposites.« less

Simulations of eddy kinetic energy transport in barotropic turbulence

NASA Astrophysics Data System (ADS)

Grooms, Ian

2017-11-01

Eddy energy transport in rotating two-dimensional turbulence is investigated using numerical simulation. Stochastic forcing is used to generate an inhomogeneous field of turbulence and the time-mean energy profile is diagnosed. An advective-diffusive model for the transport is fit to the simulation data by requiring the model to accurately predict the observed time-mean energy distribution. Isotropic harmonic diffusion of energy is found to be an accurate model in the case of uniform, solid-body background rotation (the f plane), with a diffusivity that scales reasonably well with a mixing-length law κ ∝V ℓ , where V and ℓ are characteristic eddy velocity and length scales. Passive tracer dynamics are added and it is found that the energy diffusivity is 75 % of the tracer diffusivity. The addition of a differential background rotation with constant vorticity gradient β leads to significant changes to the energy transport. The eddies generate and interact with a mean flow that advects the eddy energy. Mean advection plus anisotropic diffusion (with reduced diffusivity in the direction of the background vorticity gradient) is moderately accurate for flows with scale separation between the eddies and mean flow, but anisotropic diffusion becomes a much less accurate model of the transport when scale separation breaks down. Finally, it is observed that the time-mean eddy energy does not look like the actual eddy energy distribution at any instant of time. In the future, stochastic models of the eddy energy transport may prove more useful than models of the mean transport for predicting realistic eddy energy distributions.

Anomalous Surface Diffusion of Protons on Lipid Membranes

PubMed Central

Wolf, Maarten G.; Grubmüller, Helmut; Groenhof, Gerrit

2014-01-01

The cellular energy machinery depends on the presence and properties of protons at or in the vicinity of lipid membranes. To asses the energetics and mobility of a proton near a membrane, we simulated an excess proton near a solvated DMPC bilayer at 323 K, using a recently developed method to include the Grotthuss proton shuttling mechanism in classical molecular dynamics simulations. We obtained a proton surface affinity of −13.0 ± 0.5 kJ mol−1. The proton interacted strongly with both lipid headgroup and linker carbonyl oxygens. Furthermore, the surface diffusion of the proton was anomalous, with a subdiffusive regime over the first few nanoseconds, followed by a superdiffusive regime. The time- and distance dependence of the proton surface diffusion coefficient within these regimes may also resolve discrepancies between previously reported diffusion coefficients. Our simulations show that the proton anomalous surface diffusion originates from restricted diffusion in two different surface-bound states, interrupted by the occasional bulk-mediated long-range surface diffusion. Although only a DMPC membrane was considered in this work, we speculate that the restrictive character of the on-surface diffusion is highly sensitive to the specific membrane conditions, which can alter the relative contributions of the surface and bulk pathways to the overall diffusion process. Finally, we discuss the implications of our findings for the energy machinery. PMID:24988343

Anomalous surface diffusion of protons on lipid membranes.

PubMed

Wolf, Maarten G; Grubmüller, Helmut; Groenhof, Gerrit

2014-07-01

The cellular energy machinery depends on the presence and properties of protons at or in the vicinity of lipid membranes. To asses the energetics and mobility of a proton near a membrane, we simulated an excess proton near a solvated DMPC bilayer at 323 K, using a recently developed method to include the Grotthuss proton shuttling mechanism in classical molecular dynamics simulations. We obtained a proton surface affinity of -13.0 ± 0.5 kJ mol(-1). The proton interacted strongly with both lipid headgroup and linker carbonyl oxygens. Furthermore, the surface diffusion of the proton was anomalous, with a subdiffusive regime over the first few nanoseconds, followed by a superdiffusive regime. The time- and distance dependence of the proton surface diffusion coefficient within these regimes may also resolve discrepancies between previously reported diffusion coefficients. Our simulations show that the proton anomalous surface diffusion originates from restricted diffusion in two different surface-bound states, interrupted by the occasional bulk-mediated long-range surface diffusion. Although only a DMPC membrane was considered in this work, we speculate that the restrictive character of the on-surface diffusion is highly sensitive to the specific membrane conditions, which can alter the relative contributions of the surface and bulk pathways to the overall diffusion process. Finally, we discuss the implications of our findings for the energy machinery. Copyright © 2014 Biophysical Society. Published by Elsevier Inc. All rights reserved.

Compositional and Ionic-Size Controls on the Diffusion of Divalent Cations in Garnet: Insights from Atomistic Simulations

NASA Astrophysics Data System (ADS)

Carlson, W. D.

2012-12-01

Divalent cations in garnet (Mg, Fe, Mn, Ca) diffuse at rates that depend strongly on the host-crystal composition and on the ionic radius of the diffusant. Understanding of the nanoscale basis for these behaviors comes from atomistic simulations that calculate energies in the static limit for the defects and transition-state configurations associated with each diffusive step. Diffusion of divalent cations requires (a) creation of a cation-vacancy defect in a dodecahedral site and of a charge-compensating oxygen-vacancy defect that may or may not be in close spatial association; (b) except in the case of self-diffusion, creation of an impurity defect in which a foreign atom replaces the normal atom in a dodecahedral site adjacent to the vacancy; and (c) during the diffusive process, motion of the diffusing atom to a 'saddlepoint' position that represents the transition-state configuration. Comparisons of the system's energy in these various states, in structures of different composition and for ions of different ionic size, allows assessment of the nanoscale controls on diffusion kinetics. Molecular-statics calculations quantify defect energies and identify the transition-state configuration: the maximum energy along the diffusion path between two adjacent dodecahedral sites results when the diffusing ion is surrounded symmetrically by the six oxygen atoms that lie between the two sites. Across the range of end-member compositions, self-diffusion coefficients measured at identical conditions, and the tracer diffusivity of a single ion measured at identical conditions, can each vary by five orders of magnitude or more. Measured activation energies for these motions, however, are all equivalent to within ±6%. Calculated activation energies are in agreement with observations, in that they vary by only ±10%. Calculated vacancy-formation energies, on the other hand, are significantly larger in expanded structures; for example, that energy is greater for Prp than for Grs by ~ 470 kJ/mol. Thus in expanded structures, much higher vacancy concentrations can be produced at the same energetic cost, greatly enhancing rates of diffusion. The primary explanation for the more rapid diffusion of divalent cations in structures with larger cell dimensions therefore comes not from reduced saddlepoint strain energies in more compliant structures, but instead from the smaller energy required to create vacancy defects. Diffusivities of divalent cations exhibit a curious parabolic dependence on ionic size: for each structure, an optimally-sized ion exists, close in size to the dominant ion, that exhibits the fastest diffusion. Larger ions — and enigmatically, smaller ions — both diffuse more slowly. Calculated impurity-defect energies show that undersized impurity ions are bound more tightly in their sites, but the effects are too small in comparison to corresponding reductions in strain energy for the transition-state configuration to account for observed rate differences. Calculated vacancy-association energies reveal a slight tendency for vacancies to associate preferentially with larger impurity ions, but again the effect appears to be too small to provide a full explanation for observed behaviors.

Instabilities and turbulence in highly ionized plasmas in a magnetic field

NASA Technical Reports Server (NTRS)

Jennings, W. C.

1972-01-01

Physical mechanisms were considered which are responsible for plasma turbulence and the establishment of necessary conditions for energy exchange and transfer in the frequency spectrum. In addition, work was performed to better understand the drift instability in the highly inhomogeneous Rensselaer arc, and methods to suppress this instability using feedback stabilization techniques. Correlation techniques were refined to study plasma turbulence, the diffusion wave technique for monitoring cross-field diffusion was extended to include regimes of high turbulence levels, and a technique for coupling stabilizing RF power to the Rensselaer arc was developed.

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

Zhang, Yiran; Liu, Siming; Yuan, Qiang, E-mail: liusm@pmo.ac.cn

Recent precise measurements of cosmic-ray (CR) spectra show that the energy distribution of protons is softer than those of heavier nuclei, and there are spectral hardenings for all nuclear compositions above ∼200 GV. Models proposed for these anomalies generally assume steady-state solutions of the particle acceleration process. We show that if the diffusion coefficient has a weak dependence on the particle rigidity near shock fronts of supernova remnants (SNRs), time-dependent solutions of the linear diffusive shock acceleration at two stages of SNR evolution can naturally account for these anomalies. The high-energy component of CRs is dominated by acceleration in themore » free expansion and adiabatic phases with enriched heavy elements and a high shock speed. The low-energy component may be attributed to acceleration by slow shocks propagating in dense molecular clouds with low metallicity in the radiative phase. Instead of a single power-law distribution, the spectra of time-dependent solutions soften gradually with the increase of energy, which may be responsible for the “knee” of CRs.« less

Tin Oxide Crystals Exposed by Low-Energy {110} Facets for Enhanced Electrochemical Heavy Metal Ions Sensing: X-ray Absorption Fine Structure Experimental Combined with Density-Functional Theory Evidence.

PubMed

Jin, Zhen; Yang, Meng; Chen, Shao-Hua; Liu, Jin-Huai; Li, Qun-Xiang; Huang, Xing-Jiu

2017-02-21

Herein, we revealed that the electrochemical behaviors on the detection of heavy metal ions (HMIs) would largely rely on the exposed facets of SnO 2 nanoparticles. Compared to the high-energy {221} facet, the low-energy {110} facet of SnO 2 possessed better electrochemical performance. The adsorption/desorption tests, density-functional theory (DFT) calculations, and X-ray absorption fine structure (XAFS) studies showed that the lower barrier energy of surface diffusion on {110} facet was critical for the superior electrochemical property, which was favorable for the ions diffusion on the electrode, and further leading the enhanced electrochemical performance. Through the combination of experiments and theoretical calculations, a reliable interpretation of the mechanism for electroanalysis of HMIs with nanomaterials exposed by different crystal facets has been provided. Furthermore, it provides a deep insight into understanding the key factor to improve the electrochemical performance for HMIs detection, so as to design high-performance electrochemical sensors.

Biomimetic light-harvesting funnels for re-directioning of diffuse light.

PubMed

Pieper, Alexander; Hohgardt, Manuel; Willich, Maximilian; Gacek, Daniel Alexander; Hafi, Nour; Pfennig, Dominik; Albrecht, Andreas; Walla, Peter Jomo

2018-02-14

Efficient sunlight harvesting and re-directioning onto small areas has great potential for more widespread use of precious high-performance photovoltaics but so far intrinsic solar concentrator loss mechanisms outweighed the benefits. Here we present an antenna concept allowing high light absorption without high reabsorption or escape-cone losses. An excess of randomly oriented pigments collects light from any direction and funnels the energy to individual acceptors all having identical orientations and emitting ~90% of photons into angles suitable for total internal reflection waveguiding to desired energy converters (funneling diffuse-light re-directioning, FunDiLight). This is achieved using distinct molecules that align efficiently within stretched polymers together with others staying randomly orientated. Emission quantum efficiencies can be >80% and single-foil reabsorption <0.5%. Efficient donor-pool energy funneling, dipole re-orientation, and ~1.5-2 nm nearest donor-acceptor transfer occurs within hundreds to ~20 ps. Single-molecule 3D-polarization experiments confirm nearly parallel emitters. Stacked pigment selection may allow coverage of the entire solar spectrum.

850-nm Zn-diffusion vertical-cavity surface-emitting lasers with with oxide-relief structure for high-speed and energy-efficient optical interconnects from very-short to medium (2km) reaches

NASA Astrophysics Data System (ADS)

Shi, Jin-Wei; Wei, Chia-Chien; Chen, Jason (Jyehong); Yang, Ying-Jay

2015-03-01

High-speed and "green" ~850 nm vertical-cavity surface-emitting lasers (VCSELs) have lately attracted lots of attention due to their suitability for applications in optical interconnects (OIs). To further enhance the speed and its maximum allowable linking distance of VCSELs are two major trends to meet the requirement of OI in next generation data centers. Recently, by use of the advanced 850 nm VCSEL technique, data rate as high as 64 Gbit/sec over 57m and 20 Gbit/sec over 2km MMF transmission have been demonstrated, respectively. Here, we will review our recent work about 850 nm Zn-diffusion VCSELs with oxide-relief apertures to further enhance the above-mentioned performances. By using Zn-diffusion, we can not only reduce the device resistance but also manipulate the number of optical modes to benefit transmission. Combing such device, which has excellent single-mode (SMSR >30 dB) and high-power (~7mW) performance, with advanced modulation format (OFDM), record-high bit-rate-distance-product through MMF (2.3 km×28 Gbit/sec) has been demonstrated. Furthermore, by selective etching away the oxide aperture inside Zn-diffusion VCSEL, significant enhancement of device speed, D-factor, and reliability can be observed. With such unique VCSEL structure, >40 Gbit/sec energy-efficient transmission over 100m MMF under extremely low-driving current density (<10kA/cm2) has been successfully demonstrated.

Molecular modeling of polymers 16. Gaseous diffusion in polymers: a quantitative structure-property relationship (QSPR) analysis.

PubMed

Patel, H C; Tokarski, J S; Hopfinger, A J

1997-10-01

The purpose of this study was to identify the key physicochemical molecular properties of polymeric materials responsible for gaseous diffusion in the polymers. Quantitative structure-property relationships, QSPRs were constructed using a genetic algorithm on a training set of 16 polymers for which CO2, N2, O2 diffusion constants were measured. Nine physicochemical properties of each of the polymers were used in the trial basis set for QSPR model construction. The linear cross-correlation matrices were constructed and investigated for colinearity among the members of the training sets. Common water diffusion measures for a limited training set of six polymers was used to construct a "semi-QSPR" model. The bulk modulus of the polymer was overwhelmingly found to be the dominant physicochemical polymer property that governs CO2, N2 and O2 diffusion. Some secondary physicochemical properties controlling diffusion, including conformational entropy, were also identified as correlation descriptors. Very significant QSPR diffusion models were constructed for all three gases. Cohesive energy was identified as the main correlation physicochemical property with aqueous diffusion measures. The dominant role of polymer bulk modulus on gaseous diffusion makes it difficult to develop criteria for selective transport of gases through polymers. Moreover, high bulk moduli are predicted to be necessary for effective gas barrier materials. This property requirement may limit the processing and packaging features of the material. Aqueous diffusion in polymers may occur by a different mechanism than gaseous diffusion since bulk modulus does not correlate with aqueous diffusion, but rather cohesive energy of the polymer.

Characterization of Ultrasound Energy Diffusion Due to Small-Size Damage on an Aluminum Plate Using Piezoceramic Transducers

PubMed Central

Lu, Guangtao; Feng, Qian; Li, Yourong; Wang, Hao; Song, Gangbing

2017-01-01

During the propagation of ultrasonic waves in structures, there is usually energy loss due to ultrasound energy diffusion and dissipation. The aim of this research is to characterize the ultrasound energy diffusion that occurs due to small-size damage on an aluminum plate using piezoceramic transducers, for the future purpose of developing a damage detection algorithm. The ultrasonic energy diffusion coefficient is related to the damage distributed in the medium. Meanwhile, the ultrasonic energy dissipation coefficient is related to the inhomogeneity of the medium. Both are usually employed to describe the characteristics of ultrasound energy diffusion. The existence of multimodes of Lamb waves in metallic plate structures results in the asynchronous energy transport of different modes. The mode of Lamb waves has a great influence on ultrasound energy diffusion as a result, and thus has to be chosen appropriately. In order to study the characteristics of ultrasound energy diffusion in metallic plate structures, an experimental setup of an aluminum plate with a through-hole, whose diameter varies from 0.6 mm to 1.2 mm, is used as the test specimen with the help of piezoceramic transducers. The experimental results of two categories of damages at different locations reveal that the existence of damage changes the energy transport between the actuator and the sensor. Also, when there is only one dominate mode of Lamb wave excited in the structure, the ultrasound energy diffusion coefficient decreases approximately linearly with the diameter of the simulated damage. Meanwhile, the ultrasonic energy dissipation coefficient increases approximately linearly with the diameter of the simulated damage. However, when two or more modes of Lamb waves are excited, due to the existence of different group velocities between the different modes, the energy transport of the different modes is asynchronous, and the ultrasonic energy diffusion is not strictly linear with the size of the damage. Therefore, it is recommended that only one dominant mode of Lamb wave should be excited during the characterization process, in order to ensure that the linear relationship between the damage size and the characteristic parameters is maintained. In addition, the findings from this paper demonstrate the potential of developing future damage detection algorithms using the linear relationships between damage size and the ultrasound energy diffusion coefficient or ultrasonic energy dissipation coefficient when a single dominant mode is excited. PMID:29207530

Predicted sensitivity of the KM3NeT/ARCA detector to a diffuse flux of cosmic neutrinos

NASA Astrophysics Data System (ADS)

Coniglione, R.; Fusco, L. A.; Stransky, D.

2016-04-01

The KM3NeT Collaboration has started the construction of a research infrastructure hosting a network of underwater neutrino detectors in the Mediterranean Sea. Two instruments based on the same technology are being built: KM3NeT/ORCA to measure the neutrino mass hierarchy and to study atmospheric neutrino oscillations and KM3NeT/ARCA to detect high-energy cosmic neutrinos both in diffuse and point source mode. The excellent angular resolution of the ARCA detector, with an instrumented volume of about one Gton, will allow for an unprecedented exploration of the neutrino sky searching for neutrinos coming from defined sources of sky regions, like the Galactic Plane and the Fermi Bubbles. It will also look for diffuse high energy neutrino fluxes following the indication provided by the IceCube signal. This contribution will report on the sensitivity of the KM3NeT/ARCA telescope with particular attention to the region of the Galactic Plane. Comparisons with theoretical expectations are also discussed.

Phase transformations of 4,4'-biphenyldicarboxylic acid on Cu(001)

NASA Astrophysics Data System (ADS)

Schwarz, Daniel; van Gastel, Raoul; Zandvliet, Harold J. W.; Poelsema, Bene

2012-06-01

The growth and structure of 4,4'-biphenyldicarboxylic-acid (BDA) on Cu(001) at temperatures between 300 and 400 K was studied by low energy electron microscopy and μ-LEED. First, the adsorbed BDA molecules form a disordered dilute phase. Once this phase reaches a sufficiently high density, a crystalline phase nucleates, in which the molecules form a hydrogen-bonded two-dimensional (2D) supramolecular c(8×8) network. By a careful analysis of the bright-field image intensity, we can measure the density in the dilute phase, which is up to 30% of that in the crystalline phase. From the respective equilibrium densities at different temperatures, we determine the 2D phase diagram and extract a cohesive energy of 0.35 eV. We also analyze the island decay behavior and estimate the BDA molecule diffusion constants. Steps are found to be highly transparent for diffusing BDA molecules. In the temperature range of 362-400 K, we find chemical diffusion constants between 850-1700nm2s-1.

Hybrid micro-scale photovoltaics for enhanced energy conversion across all irradiation conditions

NASA Astrophysics Data System (ADS)

Agrawal, Gautam

A novel hybrid photovoltaics (HPV) architecture is presented that integrates high-performance micro-optics-based concentrator photovoltaics (CPV) array technology with a 1-sun photovoltaic (PV) cell within a low-profile panel structure. The approach simultaneously captures the direct solar radiation components with arrayed high-efficiency CPV cells and the diffuse solar components with an underlying wide-area PV cell. Performance analyses predict that the hybrid approach will significantly enhance the average energy produced per unit area for the full range of diffuse/direct radiation patterns across the USA. Furthermore, cost analyses indicate that the hybrid concept may be financially attractive for a wide range of locations. Indoor and outdoor experimental evaluation of a micro-optical system designed for use in a hybrid architecture verified that a large proportion of the direct radiation component was concentrated onto emulated micro-cell regions while most of the diffuse radiation and the remaining direct radiation was collected in the 1-sun cell area.

High-Performance Simulations of the Diffusion Characteristics of a Pentacene Derivative on Gold Surfaces

NASA Astrophysics Data System (ADS)

Miller, Ryan; Larson, Amanda; Pohl, Karsten

Pentacene serves as a backbone for several molecules that provide attractive qualities for organic photovoltaic devices. One of these pentacene derivatives is 5 6,7-trithiapentacene-13-one (TTPO), which is unique in that it achieves its lowest energy configuration on Au(1 1 1) surfaces with the thiol group angled down towards the surface, allowing many molecules to pack closely together and form molecular nanowires. However, TTPO diffuses on flat surfaces, making it difficult for the self-assembly process to be initiated. With the help of the low-energy sites in surface defects and Au(7 8 8) step edges, TTPO molecules can be anchored in place on surfaces, allowing for chain formation to begin. By using high-performance Density Functional Theory based molecular dynamics calculations, the molecules can be shown to stay localized to these bonding sites and serve as a basis for chain formation. In addition, by simulating various temperatures with a Nose-Hoover thermostat, we can analyze how temperature affects anchoring ability and diffusion properties.

Gas mixture for diffuse-discharge switch

DOEpatents

Christophorou, Loucas G.; Carter, James G.; Hunter, Scott R.

1984-01-01

Gaseous medium in a diffuse-discharge switch of a high-energy pulse generator is formed of argon combined with a compound selected from the group consisting of CF.sub.4, C.sub.2 F.sub.6, C.sub.3 F.sub.8, n-C.sub.4 F.sub.10, WF.sub.6, (CF.sub.3).sub.2 S and (CF.sub.3).sub.2 O.

Gas mixture for diffuse-discharge switch

DOEpatents

Christophorou, L.G.; Carter, J.G.; Hunter, S.R.

1982-08-31

Gaseous medium in a diffuse-discharge switch of a high-energy pulse generator is formed of argon combined with a compound selected from the group consisting of CF/sub 4/, C/sub 2/F/sub 6/, C/sub 3/F/sub 8/, n-C/sub 4/F/sub 10/, WF/sub 6/, (CF/sub 3/)/sub 2/S and (CF/sub 3/)/sub 2/O.

Insights on Li-TFSI diffusion in polyethylene oxide for battery applications

NASA Astrophysics Data System (ADS)

Molinari, Nicola; Mailoa, Jonathan; Kozinsky, Boris; Robert Bosch LLC Collaboration

Improving the energy density, safety and efficiency of lithium-ion (Li-ion) batteries is crucial for the future of energy storage and applications such as electric cars. A key step in the research of next-generation solid polymeric electrolyte materials is understanding the diffusion mechanism of Li-ion in polyethylene oxide (PEO) in order to guide the design of electrolytes materials with high Li-ion diffusion while, ideally, suppress counter-anion movement. In this work we use computer simulations to investigate this long-standing problem at a fundamental level. The system under study has Li-TFSI concentration and PEO chain length that are representative of practical application specifications; the interactions of the molecular model are described via the PCFF+ all-atom force-field. Validation of the model is performed by comparing trends against experiments for diffusivity and conductivity as a function of salt concentration. The analysis of Li-TFSI molecular dynamics trajectories reveals that 1. for high Li-TFSI concentration a significant fraction of Li-ion is coordinated by only TFSI and consistently move less than PEO-coordinated Li-ion, 2. PEO chain motion is key in enabling Li-ion movement. Robert Bosch LLC.

Centimetre-scale electron diffusion in photoactive organic heterostructures

NASA Astrophysics Data System (ADS)

Burlingame, Quinn; Coburn, Caleb; Che, Xiaozhou; Panda, Anurag; Qu, Yue; Forrest, Stephen R.

2018-02-01

The unique properties of organic semiconductors, such as flexibility and lightness, are increasingly important for information displays, lighting and energy generation. But organics suffer from both static and dynamic disorder, and this can lead to variable-range carrier hopping, which results in notoriously poor electrical properties, with low electron and hole mobilities and correspondingly short charge-diffusion lengths of less than a micrometre. Here we demonstrate a photoactive (light-responsive) organic heterostructure comprising a thin fullerene channel sandwiched between an electron-blocking layer and a blended donor:C70 fullerene heterojunction that generates charges by dissociating excitons. Centimetre-scale diffusion of electrons is observed in the fullerene channel, and this can be fitted with a simple electron diffusion model. Our experiments enable the direct measurement of charge diffusivity in organic semiconductors, which is as high as 0.83 ± 0.07 square centimetres per second in a C60 channel at room temperature. The high diffusivity of the fullerene combined with the extraordinarily long charge-recombination time yields diffusion lengths of more than 3.5 centimetres, orders of magnitude larger than expected for an organic system.

High energy neutrinos and gamma-ray emission from supernovae in compact star clusters

NASA Astrophysics Data System (ADS)

Bykov, A. M.; Ellison, D. C.; Gladilin, P. E.; Osipov, S. M.

2017-01-01

Compact clusters of young massive stars are observed in the Milky Way and in starburst galaxies. The compact clusters with multiple powerful winds of young massive stars and supernova shocks are favorable sites for high-energy particle acceleration. We argue that expanding young supernova (SN) shells in compact stellar clusters can be very efficient PeV CR accelerators. At a stage when a supernova shock is colliding with collective fast winds from massive stars in a compact cluster the Fermi mechanism allows particle acceleration to energies well above the standard limits of diffusive shock acceleration in an isolated SNR. The energy spectrum of protons in such an accelerator is a hard power-law with a broad spectral upturn above TeV before a break at multi-PeV energies, providing a large energy flux in the high-energy end of the spectrum. The acceleration stage in the colliding shock flow lasts for a few hundred years after the supernova explosion producing high-energy CRs that escape the accelerator and diffuse through the ambient matter producing γ-rays and neutrinos in inelastic nuclear collisions. In starburst galaxies a sizeable fraction of core collapse supernovae is expected to occur in compact star clusters and therefore their high energy gamma-ray and neutrino spectra in the PeV energy regime may differ strongly from that of our Galaxy. To test the model with individual sources we briefly discuss the recent H.E.S.S. detections of gamma-rays from two potential candidate sources, Westerlund 1 and HESS J1806-204 in the Milky Way. We argue that this model of compact star clusters, with typical parameters, could produce a neutrino flux sufficient to explain a fraction of the recently detected IceCube South Pole Observatory neutrinos.

Design, Construction and Testing of Annular Diffusers for High Speed Civil Transportation Combustor Applications

NASA Technical Reports Server (NTRS)

Okhio, Cyril B.

1996-01-01

A theoretical and an experimental design study of subsonic flow through curved-wall annular diffusers has been initiated under this award in order to establish the most pertinent design parameters and hence performance characteristics for such devices, an the implications of their application in the design of engine components in the aerospace industries. The diffusers under this study are expected to contain appreciable regions of stall and the effects of swirl on their performance are being studied. The experimental work involves the application of Computer Aided Design software tool to the development of a suitable annular diffuse geometry and the subsequent downloading of such data to a CNC machine at Central State University (CSU). Two experimental run segments have been completed so far during FY-95 involving flow visualization and diffuser performance evaluation based on Kinetic Energy Dissipation. The method of calculation of the performance of diffusers based on pressure recovery coefficient has been shown to have some shortcomings and so the kinetic energy dissipation approach has been introduced in the run segment two with some success. The application of the discretized, full Navier Stokes and Continuity equations to the numerical study of the problem described above for the time-mean flow is expected to follow. Various models of turbulence are being evaluated for adoption throughout the study and comparisons would be made with experimental data where they exist. Assessment of diffuser performance based on the dissipated mechanical energy would also be made. The result of the investigations are expected to indicate that more cost effective component design of such devices as diffusers which normally contain complex flows can still be achieved.

Molecular dynamics simulations of hydrogen diffusion in aluminum

DOE PAGES

Zhou, X. W.; El Gabaly, F.; Stavila, V.; ...

2016-03-23

In this study, hydrogen diffusion impacts the performance of solid-state hydrogen storage materials and contributes to the embrittlement of structural materials under hydrogen-containing environments. In atomistic simulations, the diffusion energy barriers are usually calculated using molecular statics simulations where a nudged elastic band method is used to constrain a path connecting the two end points of an atomic jump. This approach requires prior knowledge of the “end points”. For alloy and defective systems, the number of possible atomic jumps with respect to local atomic configurations is tremendous. Even when these jumps can be exhaustively studied, it is still unclear howmore » they can be combined to give an overall diffusion behavior seen in experiments. Here we describe the use of molecular dynamics simulations to determine the overall diffusion energy barrier from the Arrhenius equation. This method does not require information about atomic jumps, and it has additional advantages, such as the ability to incorporate finite temperature effects and to determine the pre-exponential factor. As a test case for a generic method, we focus on hydrogen diffusion in bulk aluminum. We find that the challenge of this method is the statistical variation of the results. However, highly converged energy barriers can be achieved by an appropriate set of temperatures, output time intervals (for tracking hydrogen positions), and a long total simulation time. Our results help elucidate the inconsistencies of the experimental diffusion data published in the literature. The robust approach developed here may also open up future molecular dynamics simulations to rapidly study diffusion properties of complex material systems in multidimensional spaces involving composition and defects.« less

Dynamic Theory of Relativistic Electrons Stochastic Heating by Whistler Mode Waves with Application to the Earth Magnetosphere

NASA Technical Reports Server (NTRS)

Khazanov, G. V.; Tel'nikhin, A. A.; Kronberg, T. K.

2007-01-01

In the Hamiltonian approach an electron motion in a coherent packet of the whistler mode waves propagating along the direction of an ambient magnetic field is studied. The physical processes by which these particles are accelerated to high energy are established. Equations governing a particle motion were transformed in to a closed pair of nonlinear difference equations. The solutions of these equations have shown there exists the energetic threshold below that the electron motion is regular, and when the initial energy is above the threshold an electron moves stochastically. Particle energy spectra and pitch angle electron scattering are described by the Fokker-Planck-Kolmogorov equations. Calculating the stochastic diffusion of electrons due to a spectrum of whistler modes is presented. The parametric dependence of the diffusion coefficients on the plasma particle density, magnitude of wave field, and the strength of magnetic field is studies. It is shown that significant pitch angle diffusion occurs for the Earth radiation belt electrons with energies from a few keV up to a few MeV.

A moving mesh finite difference method for equilibrium radiation diffusion equations

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

Yang, Xiaobo, E-mail: xwindyb@126.com; Huang, Weizhang, E-mail: whuang@ku.edu; Qiu, Jianxian, E-mail: jxqiu@xmu.edu.cn

2015-10-01

An efficient moving mesh finite difference method is developed for the numerical solution of equilibrium radiation diffusion equations in two dimensions. The method is based on the moving mesh partial differential equation approach and moves the mesh continuously in time using a system of meshing partial differential equations. The mesh adaptation is controlled through a Hessian-based monitor function and the so-called equidistribution and alignment principles. Several challenging issues in the numerical solution are addressed. Particularly, the radiation diffusion coefficient depends on the energy density highly nonlinearly. This nonlinearity is treated using a predictor–corrector and lagged diffusion strategy. Moreover, the nonnegativitymore » of the energy density is maintained using a cutoff method which has been known in literature to retain the accuracy and convergence order of finite difference approximation for parabolic equations. Numerical examples with multi-material, multiple spot concentration situations are presented. Numerical results show that the method works well for radiation diffusion equations and can produce numerical solutions of good accuracy. It is also shown that a two-level mesh movement strategy can significantly improve the efficiency of the computation.« less

Fast and long-range triplet exciton diffusion in metal-organic frameworks for photon upconversion at ultralow excitation power.

PubMed

Mahato, Prasenjit; Monguzzi, Angelo; Yanai, Nobuhiro; Yamada, Teppei; Kimizuka, Nobuo

2015-09-01

The conversion of low-energy light into photons of higher energy based on sensitized triplet-triplet annihilation upconversion (TTA-UC) has emerged as a promising wavelength-shifting methodology because it permits UC at excitation powers as low as the solar irradiance. However, its application has been significantly hampered by the slow diffusion of excited molecules in solid matrices. Here, we introduce metal-organic frameworks (MOFs) that promote TTA-UC by taking advantage of triplet exciton migration among fluorophores that are regularly aligned with spatially controlled chromophore orientations. We synthesized anthracene-containing MOFs with different molecular orientations, and the analysis of TTA-UC emission kinetics unveiled a high triplet diffusion rate with a micrometre-scale diffusion length. Surface modification of MOF nanocrystals with donor molecules and their encapsulation in glassy poly(methyl methacrylate) (PMMA) allowed the construction of molecular-diffusion-free solid-state upconverters, which lead to an unprecedented maximization of overall UC quantum yield at excitation powers comparable to or well below the solar irradiance.

Flexible Hybrid Battery/Pseudocapacitor

NASA Technical Reports Server (NTRS)

Tucker, Dennis S.; Paley, Steven

2015-01-01

Batteries keep devices working by utilizing high energy density, however, they can run down and take tens of minutes to hours to recharge. For rapid power delivery and recharging, high-power density devices, i.e., supercapacitors, are used. The electrochemical processes which occur in batteries and supercapacitors give rise to different charge-storage properties. In lithium ion (Li+) batteries, the insertion of Li+, which enables redox reactions in bulk electrode materials, is diffusion controlled and can be slow. Supercapacitor devices, also known as electrical double-layer capacitors (EDLCs) store charge by adsorption of electrolyte ions onto the surface of electrode materials. No redox reactions are necessary, so the response to changes in potential without diffusion limitations is rapid and leads to high power. However, the charge in EDLCs is confined to the surface, so the energy density is lower than that of batteries.

Interacting Cosmic Rays with Molecular Clouds: A Bremsstrahlung Origin of Diffuse High-energy Emission from the Inner 2°×1° of the Galactic Center

NASA Astrophysics Data System (ADS)

Yusef-Zadeh, F.; Hewitt, J. W.; Wardle, M.; Tatischeff, V.; Roberts, D. A.; Cotton, W.; Uchiyama, H.; Nobukawa, M.; Tsuru, T. G.; Heinke, C.; Royster, M.

2013-01-01

The high-energy activity in the inner few degrees of the Galactic center is traced by diffuse radio, X-ray, and γ-ray emission. The physical relationship between different components of diffuse gas emitting at multiple wavelengths is a focus of this work. We first present radio continuum observations using the Green Bank Telescope and model the nonthermal spectrum in terms of a broken power-law distribution of ~GeV electrons emitting synchrotron radiation. We show that the emission detected by Fermi is primarily due to nonthermal bremsstrahlung produced by the population of synchrotron emitting electrons in the GeV energy range interacting with neutral gas. The extrapolation of the electron population measured from radio data to low and high energies can also explain the origin of Fe I 6.4 keV line and diffuse TeV emission, as observed with Suzaku, XMM-Newton, Chandra, and the H.E.S.S. observatories. The inferred physical quantities from modeling multiwavelength emission in the context of bremsstrahlung emission from the inner ~300 × 120 pc of the Galactic center are constrained to have the cosmic-ray ionization rate ~1-10 × 10-15 s-1, molecular gas heating rate elevating the gas temperature to 75-200 K, fractional ionization of molecular gas 10-6-10-5, large-scale magnetic field 10-20 μG, the density of diffuse and dense molecular gas ~100 and ~103 cm-3 over 300 pc and 50 pc path lengths, and the variability of Fe I Kα 6.4 keV line emission on yearly timescales. Important implications of our study are that GeV electrons emitting in radio can explain the GeV γ-rays detected by Fermi and that the cosmic-ray irradiation model, like the model of the X-ray irradiation triggered by past activity of Sgr A*, can also explain the origin of the variable 6.4 keV emission from Galactic center molecular clouds.

INTERACTING COSMIC RAYS WITH MOLECULAR CLOUDS: A BREMSSTRAHLUNG ORIGIN OF DIFFUSE HIGH-ENERGY EMISSION FROM THE INNER 2 Degree-Sign Multiplication-Sign 1 Degree-Sign OF THE GALACTIC CENTER

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

Yusef-Zadeh, F.; Roberts, D. A.; Royster, M.

2013-01-01

The high-energy activity in the inner few degrees of the Galactic center is traced by diffuse radio, X-ray, and {gamma}-ray emission. The physical relationship between different components of diffuse gas emitting at multiple wavelengths is a focus of this work. We first present radio continuum observations using the Green Bank Telescope and model the nonthermal spectrum in terms of a broken power-law distribution of {approx}GeV electrons emitting synchrotron radiation. We show that the emission detected by Fermi is primarily due to nonthermal bremsstrahlung produced by the population of synchrotron emitting electrons in the GeV energy range interacting with neutral gas.more » The extrapolation of the electron population measured from radio data to low and high energies can also explain the origin of Fe I 6.4 keV line and diffuse TeV emission, as observed with Suzaku, XMM-Newton, Chandra, and the H.E.S.S. observatories. The inferred physical quantities from modeling multiwavelength emission in the context of bremsstrahlung emission from the inner {approx}300 Multiplication-Sign 120 pc of the Galactic center are constrained to have the cosmic-ray ionization rate {approx}1-10 Multiplication-Sign 10{sup -15} s{sup -1}, molecular gas heating rate elevating the gas temperature to 75-200 K, fractional ionization of molecular gas 10{sup -6}-10{sup -5}, large-scale magnetic field 10-20 {mu}G, the density of diffuse and dense molecular gas {approx}100 and {approx}10{sup 3} cm{sup -3} over 300 pc and 50 pc path lengths, and the variability of Fe I K{alpha} 6.4 keV line emission on yearly timescales. Important implications of our study are that GeV electrons emitting in radio can explain the GeV {gamma}-rays detected by Fermi and that the cosmic-ray irradiation model, like the model of the X-ray irradiation triggered by past activity of Sgr A*, can also explain the origin of the variable 6.4 keV emission from Galactic center molecular clouds.« less

Molecular dynamics simulations of spinels: LiMn2O4 and Li4Mn5O12 at high temperatures

NASA Astrophysics Data System (ADS)

Ledwaba, R. S.; Matshaba, M. G.; Ngoepe, P. E.

2015-04-01

Energy storage technologies are critical in addressing the global challenge of clean sustainable energy. Spinel lithium manganates have attracted attention due to their electrochemical properties and also as promising cathode materials for lithium-ion batteries. The current study focused on the effects of high temperatures on the materials, in order to understand the sustainability in cases where the battery heats up to high temperature and analysis of lithium diffusion aids in terms of intercalation host compatibility. It is also essential to understand the high temperature behaviour and lithium ion host capability of these materials in order to perform the armorphization and recrystalization of spinel nano-architectures. Molecular dynamics simulations carried out to predict high temperature behaviour of the spinel systems. The NVE ensemble was employed, in the range 300 - 3000K. The melting temperature, lithium-ion diffusion and structural behaviour were monitored in both supercell systems. LiMn2O4 indicated a diffusion rate that increased rapidly above 1500K, just before melting (˜1700K) and reached its maximum diffusion at 2.756 × 10-7 cm2s-1 before it decreased. Li4Mn5O12 indicated an exponential increase above 700K reaching 8.303 × 10-7 cm2s-1 at 2000K and allowing lithium intercalation even above its melting point of around 1300K. This indicated better structural stability of Li4Mn5O12 and capability to host lithium ions at very high temperatures (up to 3000 K) compared to LiMn2O4.

Low-energy ion acceleration at quasi-perpendicular shocks: Transverse diffusion

NASA Technical Reports Server (NTRS)

Giacalone, J.; Jokipii, J. R.

1995-01-01

The problem of ion injection and acceleration at quasi perpendicular shocks has been the subject of some debate over the past two decades. It is widely known that these shocks efficiently accelerate particles that are well in the high-energy tail of the distribution. However, the issue of injection, or the acceleration of low-energy ions, has yet to reach a consensus. The fundamental issue is whether there is enough diffusion normal to the magnetic field for the particles to remain near the shock. Since transverse diffusion is a physical process that is not well understood in space plasmas, this is an important, and difficult issue to address. In this report, we will investigate the ion injection problem by performing test particle orbit integrations using synthesized turbulent fields. These fields are fully three-dimensional so that transverse diffusion is possible (cross-field diffusion is not possible in geometries where the electromagnetic fields are less than three dimensional). The synthesized fields are produced by superimposing a three-dimensional wave field on a background field. For completeness, we will compare the results from this model with the more well-established theories, such as the diffusive approximation and scatter-free shock drift acceleration. We will also compare these results with other numerical simulation techniques such as the well known hybrid simulation, and other test-particle calculations in which the shock fields are specified to have less than three dimensions. We will also discuss some recent relevant observations and how these compare with our results.

Extrusion versus diffusion: mechanisms for recovery from sodium loads in mouse CA1 pyramidal neurons.

PubMed

Mondragão, Miguel A; Schmidt, Hartmut; Kleinhans, Christian; Langer, Julia; Kafitz, Karl W; Rose, Christine R

2016-10-01

Neuronal activity causes local or global sodium signalling in neurons, depending on the pattern of synaptic activity. Recovery from global sodium loads critically relies on Na(+) /K(+) -ATPase and an intact energy metabolism in both somata and dendrites. For recovery from local sodium loads in dendrites, Na(+) /K(+) -ATPase activity is not required per se. Instead, recovery is predominately mediated by lateral diffusion, exhibiting rates that are 10-fold higher than for global sodium signals. Recovery from local dendritic sodium increases is still efficient during short periods of energy deprivation, indicating that fast diffusion of sodium to non-stimulated regions strongly reduces local energy requirements. Excitatory activity is accompanied by sodium influx into neurones as a result of the opening of voltage- and ligand-activated channels. Recovery from resulting sodium transients has mainly been attributed to Na(+) /K(+) -ATPase (NKA). Because sodium ions are highly mobile, diffusion could provide an additional pathway. We tested this in hippocampal neurones using whole-cell patch-clamp recordings and sodium imaging. Somatic sodium transients induced by local glutamate application recovered at a maximum rate of 8 mm min(-1) (∼0.03 mm min(-1 ) μm(-2) ). Somatic sodium extrusion was accelerated at higher temperature and blocked by ouabain, emphasizing its dependence on NKA. Moreover, it was slowed down during inhibition of glycolysis by sodium fluoride (NaF). Local glutamate application to dendrites revealed a 10-fold higher apparent dendritic sodium extrusion rate compared to somata. Recovery was almost unaltered by increased temperature, ouabain or NaF. We found that sodium diffused along primary dendrites with a diffusion coefficient of ∼330 μm²/s. During global glutamate application, impeding substantial net diffusion, apparent dendritic extrusion rates were reduced to somatic rates and also affected by NaF. Numerical simulations confirmed the essential role of NKA for the recovery of somatic, but not dendritic sodium loads. Our data show that sodium export upon global sodium increases is largely mediated by NKA and depends on an intact energy metabolism. For recovery from local dendritic sodium increases, diffusion dominates over extrusion, operating efficiently even during short periods of energy deprivation. Although sodium will eventually be extruded by the NKA, its diffusion-based fast dissemination to non-stimulated regions might reduce local energy requirements. © 2016 The Authors. The Journal of Physiology © 2016 The Physiological Society.

Kinetic Monte Carlo Simulation of Cation Diffusion in Low-K Ceramics

NASA Technical Reports Server (NTRS)

Good, Brian

2013-01-01

Low thermal conductivity (low-K) ceramic materials are of interest to the aerospace community for use as the thermal barrier component of coating systems for turbine engine components. In particular, zirconia-based materials exhibit both low thermal conductivity and structural stability at high temperature, making them suitable for such applications. Because creep is one of the potential failure modes, and because diffusion is a mechanism by which creep takes place, we have performed computer simulations of cation diffusion in a variety of zirconia-based low-K materials. The kinetic Monte Carlo simulation method is an alternative to the more widely known molecular dynamics (MD) method. It is designed to study "infrequent-event" processes, such as diffusion, for which MD simulation can be highly inefficient. We describe the results of kinetic Monte Carlo computer simulations of cation diffusion in several zirconia-based materials, specifically, zirconia doped with Y, Gd, Nb and Yb. Diffusion paths are identified, and migration energy barriers are obtained from density functional calculations and from the literature. We present results on the temperature dependence of the diffusivity, and on the effects of the presence of oxygen vacancies in cation diffusion barrier complexes as well.

Diffusion and the Thermal Stability of Amorphous Copper-Zirconium

NASA Astrophysics Data System (ADS)

Stelter, Eric Carl

Measurements have been made of diffusion and thermal relaxation in amorphous Cu(,50)Zr(,50). Samples were prepared by melt-spinning under vacuum. Diffusion measurements were made over the temperature range from 317 to 385 C, using Ag and Au as substitutional impurities, by means of Auger electron spectrometry (AES) and Rutherford backscattering spectrometry (RBS). Thermal measurements were made by differential scanning calorimetry (DSC) up to 550 C. The diffusion coefficients of Ag and Au in amorphous Cu(,50)Zr(,50) are found to be somewhat higher than, but very close in magnitude to the coefficient of self-diffusion in crystalline Cu at the same temperatures. The activation energies for diffusion in the amorphous alloy are 0.72 to 1.55 eV/atom, much closer to the activation energy for self-diffusion in liquid Cu, 0.42 eV/atom, than that for the crystalline solid, 2.19 eV/atom. The mechanism for diffusion in the amorphous metal is presumably quite different from the monovacancy mechanism dominant in the crystalline solid. The pre-exponential terms are found to be extremely small, on the order of 10('-10) to 10('-11) cm('2)/sec for Ag diffusion. This indicates that diffusion in amorphous Cu(,50)Zr(,50) may involve an extended defect of 10 or more atoms. Analysis of the data in terms of the free -volume model also lends strength to this conclusion and indicates that the glass is composed of liquid-like clusters of 15 to 20 atoms. The initial stage of relaxation in amorphous CuZr occurs with a spectrum of activation energies. The lowest activation energy involved, 0.78 eV/atom, is almost identical to the average activation energy of Ag diffusion in the glass, 0.77 eV/atom, indicating that relaxation occurs primarily through diffusion. The activation energy of crystallization, determined by Kissinger's method, is 3.10 eV/atom. The large difference, on the order of 2.3 eV/atom, between the activation energies of crystallization and diffusion is attributed to the energy required to nucleate the crystalline phase.

High-power diffusing-tip fibers for interstitial photocoagulation

NASA Astrophysics Data System (ADS)

Sinofsky, Edward L.; Farr, Norman; Baxter, Lincoln; Weiler, William

1997-05-01

A line of optical fiber based diffusing tips has been designed, developed, and tested that are capable of distributing tens of watts of cw laser power over lengths ranging from two millimeters to over 10 cm. The result is a flexible non-stick diffuser capable of coagulating large volumes of tissue in reasonably short exposures of 3 - 5 minutes. Sub-millimeter diameter devices have a distinct effect on reducing the force needed to insert the applicator interstitially into tissue. Utilizing our design approach, we have produced diffusers based on 200 micrometer core fiber that has delivered over 35 watts of Nd:YAG energy over diffusion lengths as short as 4 mm. These applicators are being tested for applications in oncology, cardiology, electrophysiology, urology and gynecology.

Diffuse Gamma Rays Galactic and Extragalactic Diffuse Emission

NASA Technical Reports Server (NTRS)

Moskalenko, Igor V.; Strong, Andrew W.; Reimer, Olaf

2004-01-01

Diffuse gamma rays consist of several components: truly diffuse emission from the interstellar medium, the extragalactic background, whose origin is not firmly established yet, and the contribution from unresolved and faint Galactic point sources. One approach to unravel these components is to study the diffuse emission from the interstellar medium, which traces the interactions of high energy particles with interstellar gas and radiation fields. Because of its origin such emission is potentially able to reveal much about the sources and propagation of cosmic rays. The extragalactic background, if reliably determined, can be used in cosmological and blazar studies. Studying the derived average spectrum of faint Galactic sources may be able to give a clue to the nature of the emitting objects.

Ionosphere-Magnetosphere Energy Interplay in the Regions of Diffuse Aurora

NASA Technical Reports Server (NTRS)

Khazanov, G. V.; Glocer, A.; Sibeck, D. G.; Tripathi, A. K.; Detweiler, L.G.; Avanov, L. A.; Singhal, R. P.

2016-01-01

Both electron cyclotron harmonic (ECH) waves and whistler mode chorus waves resonate with electrons of the Earths plasma sheet in the energy range from tens of eV to several keV and produce the electron diffuse aurora at ionospheric altitudes. Interaction of these superthermal electrons with the neutral atmosphere leads to the production of secondary electrons (E500600 eV) and, as a result, leads to the activation of lower energy superthermal electron spectra that can escape back to the magnetosphere and contribute to the thermal electron energy deposition processes in the magnetospheric plasma. The ECH and whistler mode chorus waves, however, can also interact with the secondary electrons that are coming from both of the magnetically conjugated ionospheres after they have been produced by initially precipitated high-energy electrons that came from the plasma sheet. After their degradation and subsequent reflection in magnetically conjugate atmospheric regions, both the secondary electrons and the precipitating electrons with high (E600 eV) initial energies will travel back through the loss cone, become trapped in the magnetosphere, and redistribute the energy content of the magnetosphere-ionosphere system. Thus, scattering of the secondary electrons by ECH and whistler mode chorus waves leads to an increase of the fraction of superthermal electron energy deposited into the core magnetospheric plasma.

The novel implicit LU-SGS parallel iterative method based on the diffusion equation of a nuclear reactor on a GPU cluster

NASA Astrophysics Data System (ADS)

Zhang, Jilin; Sha, Chaoqun; Wu, Yusen; Wan, Jian; Zhou, Li; Ren, Yongjian; Si, Huayou; Yin, Yuyu; Jing, Ya

2017-02-01

GPU not only is used in the field of graphic technology but also has been widely used in areas needing a large number of numerical calculations. In the energy industry, because of low carbon, high energy density, high duration and other characteristics, the development of nuclear energy cannot easily be replaced by other energy sources. Management of core fuel is one of the major areas of concern in a nuclear power plant, and it is directly related to the economic benefits and cost of nuclear power. The large-scale reactor core expansion equation is large and complicated, so the calculation of the diffusion equation is crucial in the core fuel management process. In this paper, we use CUDA programming technology on a GPU cluster to run the LU-SGS parallel iterative calculation against the background of the diffusion equation of the reactor. We divide one-dimensional and two-dimensional mesh into a plurality of domains, with each domain evenly distributed on the GPU blocks. A parallel collision scheme is put forward that defines the virtual boundary of the grid exchange information and data transmission by non-stop collision. Compared with the serial program, the experiment shows that GPU greatly improves the efficiency of program execution and verifies that GPU is playing a much more important role in the field of numerical calculations.

Computational characterization of lightweight multilayer MXene Li-ion battery anodes

NASA Astrophysics Data System (ADS)

Ashton, Michael; Hennig, Richard G.; Sinnott, Susan B.

2016-01-01

MXenes, a class of two-dimensional transition metal carbides and nitrides, have shown promise experimentally and computationally for use in energy storage applications. In particular, the most lightweight members of the monolayer MXene family (M = Sc, Ti, V, or Cr) are predicted to have gravimetric capacities above 400 mAh/g, higher than graphite. Additionally, intercalation of ions into multilayer MXenes can be accomplished at low voltages, and low diffusion barriers exist for Li diffusing across monolayer MXenes. However, large discrepancies have been observed between the calculated and experimental reversible capacities of MXenes. Here, dispersion-corrected density functional theory calculations are employed to predict reversible capacities and other battery-related properties for six of the most promising members of the MXene family (O-functionalized Ti- and V-based carbide MXenes) as bilayer structures. The calculated reversible capacities of the V2CO2 and Ti2CO2 bilayers agree more closely with experiment than do previous calculations for monolayers. Additionally, the minimum energy paths and corresponding energy barriers along the in-plane [1000] and [0100] directions for Li travelling between neighboring MXene layers are determined. V4C3O2 exhibits the lowest diffusion barrier of the compositions considered, at 0.42 eV, but its reversible capacity (148 mAh/g) is dragged down by its heavy formula unit. Conversely, the V2CO2 MXene shows good reversible capacity (276 mAh/g), but a high diffusion barrier (0.82 eV). We show that the diffusion barriers of all bilayer structures are significantly higher than those calculated for the corresponding monolayers, advocating the use of dispersed monolayer MXenes instead of multilayers in high performance anodes.

Currents and Associated Electron Scattering and Bouncing Near the Diffusion Region at Earth's Magnetopause

NASA Technical Reports Server (NTRS)

Lavraud, B.; Zhang, Y. C.; Vernisse, Y.; Gershman, D. J.; Dorelli, J.; Cassak, P. A.; Dargent, J.; Pollock, C.; Giles, B.; Aunai, N.;

Adsorption and diffusion of mono, di, and trivalent ions on two-dimensional TiS2

NASA Astrophysics Data System (ADS)

Samad, Abdus; Shafique, Aamir; Shin, Young-Han

2017-04-01

A comparative study of the monovalent (Li, Na, and K) and multivalent (Be, Mg, Ca, and Al) metal ion adsorption and diffusion on an electronically semi-metallic two-dimensional nanosheet of 1T structured TiS2 is presented here to contribute to the search for abundant, cheap, and nontoxic ingredients for efficient rechargeable metal ion batteries. The total formation energy of the metal ion adsorption and the Bader charge analysis show that the divalent Mg and Ca ions can have a charge storage density double that of the monovalent Li, Na, and K ions, while the Be and Al ions form metallic clusters even at a low adsorption density because of their high bulk energies. The adsorption of Mg ions shows the lowest averaged open circuit voltage (0.13 V). The activation energy barriers for the diffusion of metal ions on the surface of the monolayer successively decrease from Li to K and Be to Ca. Mg and Ca, being divalent, are capable of storing a higher power density than Li while K and Na have a higher rate capability than the Li ions. Therefore, rechargeable Li ion batteries can be totally or partially replaceable by Mg ion batteries, where high power density and high cell voltage are required, while the abundant, cheap, and fast Na ions can be used for green grid applications.

Kinetic Monte Carlo Investigation of the Effects of Vacancy Pairing on Oxygen Diffusivity in Yttria-Stabilized Zirconia

NASA Technical Reports Server (NTRS)

Good, Brian S.

2011-01-01

Yttria-stabilized zirconia s high oxygen diffusivity and corresponding high ionic conductivity, and its structural stability over a broad range of temperatures, have made the material of interest for use in a number of applications, for example, as solid electrolytes in fuel cells. At low concentrations, the stabilizing yttria also serves to increase the oxygen diffusivity through the presence of corresponding oxygen vacancies, needed to maintain charge neutrality. At higher yttria concentration, however, diffusivity is impeded by the larger number of relatively high energy migration barriers associated with yttrium cations. In addition, there is evidence that oxygen vacancies preferentially occupy nearest-neighbor sites around either dopant or Zr cations, further affecting vacancy diffusion. We present the results of ab initio calculations that indicate that it is energetically favorable for oxygen vacancies to occupy nearest-neighbor sites adjacent to Y ions, and that the presence of vacancies near either species of cation lowers the migration barriers. Kinetic Monte Carlo results from simulations incorporating this effect are presented and compared with results from simulations in which the effect is not present.

Computational Analysis on Performance of Thermal Energy Storage (TES) Diffuser

NASA Astrophysics Data System (ADS)

Adib, M. A. H. M.; Adnan, F.; Ismail, A. R.; Kardigama, K.; Salaam, H. A.; Ahmad, Z.; Johari, N. H.; Anuar, Z.; Azmi, N. S. N.

2012-09-01

Application of thermal energy storage (TES) system reduces cost and energy consumption. The performance of the overall operation is affected by diffuser design. In this study, computational analysis is used to determine the thermocline thickness. Three dimensional simulations with different tank height-to-diameter ratio (HD), diffuser opening and the effect of difference number of diffuser holes are investigated. Medium HD tanks simulations with double ring octagonal diffuser show good thermocline behavior and clear distinction between warm and cold water. The result show, the best performance of thermocline thickness during 50% time charging occur in medium tank with height-to-diameter ratio of 4.0 and double ring octagonal diffuser with 48 holes (9mm opening ~ 60%) acceptable compared to diffuser with 6mm ~ 40% and 12mm ~ 80% opening. The conclusion is computational analysis method are very useful in the study on performance of thermal energy storage (TES).

Very-high-energy gamma rays from a distant quasar: how transparent is the universe?

PubMed

Albert, J; Aliu, E; Anderhub, H; Antonelli, L A; Antoranz, P; Backes, M; Baixeras, C; Barrio, J A; Bartko, H; Bastieri, D; Becker, J K; Bednarek, W; Berger, K; Bernardini, E; Bigongiari, C; Biland, A; Bock, R K; Bonnoli, G; Bordas, P; Bosch-Ramon, V; Bretz, T; Britvitch, I; Camara, M; Carmona, E; Chilingarian, A; Commichau, S; Contreras, J L; Cortina, J; Costado, M T; Covino, S; Curtef, V; Dazzi, F; De Angelis, A; De Cea Del Pozo, E; de Los Reyes, R; De Lotto, B; De Maria, M; De Sabata, F; Mendez, C Delgado; Dominguez, A; Dorner, D; Doro, M; Errando, M; Fagiolini, M; Ferenc, D; Fernández, E; Firpo, R; Fonseca, M V; Font, L; Galante, N; López, R J García; Garczarczyk, M; Gaug, M; Goebel, F; Hayashida, M; Herrero, A; Höhne, D; Hose, J; Hsu, C C; Huber, S; Jogler, T; Kneiske, T M; Kranich, D; La Barbera, A; Laille, A; Leonardo, E; Lindfors, E; Lombardi, S; Longo, F; López, M; Lorenz, E; Majumdar, P; Maneva, G; Mankuzhiyil, N; Mannheim, K; Maraschi, L; Mariotti, M; Martínez, M; Mazin, D; Meucci, M; Meyer, M; Miranda, J M; Mirzoyan, R; Mizobuchi, S; Moles, M; Moralejo, A; Nieto, D; Nilsson, K; Ninkovic, J; Otte, N; Oya, I; Panniello, M; Paoletti, R; Paredes, J M; Pasanen, M; Pascoli, D; Pauss, F; Pegna, R G; Perez-Torres, M A; Persic, M; Peruzzo, L; Piccioli, A; Prada, F; Prandini, E; Puchades, N; Raymers, A; Rhode, W; Ribó, M; Rico, J; Rissi, M; Robert, A; Rügamer, S; Saggion, A; Saito, T Y; Salvati, M; Sanchez-Conde, M; Sartori, P; Satalecka, K; Scalzotto, V; Scapin, V; Schmitt, R; Schweizer, T; Shayduk, M; Shinozaki, K; Shore, S N; Sidro, N; Sierpowska-Bartosik, A; Sillanpää, A; Sobczynska, D; Spanier, F; Stamerra, A; Stark, L S; Takalo, L; Tavecchio, F; Temnikov, P; Tescaro, D; Teshima, M; Tluczykont, M; Torres, D F; Turini, N; Vankov, H; Venturini, A; Vitale, V; Wagner, R M; Wittek, W; Zabalza, V; Zandanel, F; Zanin, R; Zapatero, J

2008-06-27

The atmospheric Cherenkov gamma-ray telescope MAGIC, designed for a low-energy threshold, has detected very-high-energy gamma rays from a giant flare of the distant Quasi-Stellar Radio Source (in short: radio quasar) 3C 279, at a distance of more than 5 billion light-years (a redshift of 0.536). No quasar has been observed previously in very-high-energy gamma radiation, and this is also the most distant object detected emitting gamma rays above 50 gigaelectron volts. Because high-energy gamma rays may be stopped by interacting with the diffuse background light in the universe, the observations by MAGIC imply a low amount for such light, consistent with that known from galaxy counts.

Electroluminescence pulse shape and electron diffusion in liquid argon measured in a dual-phase TPC

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

Agnes, P.; et al.

We report the measurement of the longitudinal diffusion constant in liquid argon with the DarkSide-50 dual-phase time projection chamber. The measurement is performed at drift electric fields of 100 V/cm, 150 V/cm, and 200 V/cm using high statisticsmore » $$^{39}$$Ar decays from atmospheric argon. We derive an expression to describe the pulse shape of the electroluminescence signal (S2) in dual-phase TPCs. The derived S2 pulse shape is fit to events from the uppermost portion of the TPC in order to characterize the radial dependence of the signal. The results are provided as inputs to the measurement of the longitudinal diffusion constant DL, which we find to be (4.12 $$\\pm$$ 0.04) cm$^2$/s for a selection of 140keV electron recoil events in 200V/cm drift field and 2.8kV/cm extraction field. To study the systematics of our measurement we examine datasets of varying event energy, field strength, and detector volume yielding a weighted average value for the diffusion constant of (4.09 $$\\pm$$ 0.09) cm$^2$ /s. The measured longitudinal diffusion constant is observed to have an energy dependence, and within the studied energy range the result is systematically lower than other results in the literature.« less

Carbon diffusion paths and segregation at high-angle tilt grain boundaries in α-Fe studied by using a kinetic activation-relation technique

NASA Astrophysics Data System (ADS)

Restrepo, Oscar A.; Mousseau, Normand; Trochet, Mickaël; El-Mellouhi, Fedwa; Bouhali, Othmane; Becquart, Charlotte S.

2018-02-01

Carbon diffusion and segregation in iron is fundamental to steel production but is also associated with corrosion. Using the kinetic activation-relaxation technique (k-ART), a kinetic Monte Carlo (KMC) algorithm with an on-the-fly catalog that allows to obtain diffusion properties over large time scales taking into account long-range elastic effects coupled with an EAM force field, we study the motion of a carbon impurity in four Fe systems with high-angle grain boundaries (GB), focusing on the impact of these extended defects on the long-time diffusion of C. Short and long-time stability of the various GBs is first analyzed, which allows us to conclude that the Σ 3 (1 1 1 ) θ =109 .53∘<110 > GB is unstable, with Fe migration barriers of ˜0.1 eV or less, and C acts as a pinning center. Focusing on three stable GBs, in all cases, these extended defects trap C in energy states lower than found in the crystal. Yet, contrary to general understanding, we show, through simulations extending to 0.1 s, that even tough C diffusion takes place predominantly in the GB, it is not necessarily faster than in the bulk and can even be slower by one to two orders of magnitude depending on the GB type. Analysis of the energy landscape provided by k-ART also shows that the free cavity volume around the impurity is not a strong predictor of diffusion barrier height. Overall, results show rather complex diffusion kinetics intimately dependent on the local environment.

VOXES: a high precision X-ray spectrometer for diffused sources with HAPG crystals in the 2–20 keV range

NASA Astrophysics Data System (ADS)

Scordo, A.; Curceanu, C.; Miliucci, M.; Shi, H.; Sirghi, F.; Zmeskal, J.

2018-04-01

Bragg spectroscopy is one of the best established experimental methods for high energy resolution X-ray measurements and has been widely used in several fields, going from fundamental physics to quantum mechanics tests, synchrotron radiation and X-FEL applications, astronomy, medicine and industry. However, this technique is limited to the measurement of photons produced from well collimated or point-like sources and becomes quite inefficient for photons coming from extended and diffused sources like those, for example, emitted in the exotic atoms radiative transitions. The VOXES project's goal is to realise a prototype of a high resolution and high precision X-ray spectrometer, using Highly Annealed Pyrolitic Graphite (HAPG) crystals in the Von Hamos configuration, working also for extended sources. The aim is to deliver a cost effective system having an energy resolution at the level of eV for X-ray energies from about 2 keV up to tens of keV, able to perform sub-eV precision measurements with non point-like sources. In this paper, the working principle of VOXES, together with first results, are presented.

Variational Implicit Solvation with Solute Molecular Mechanics: From Diffuse-Interface to Sharp-Interface Models.

PubMed

Li, Bo; Zhao, Yanxiang

2013-01-01

Central in a variational implicit-solvent description of biomolecular solvation is an effective free-energy functional of the solute atomic positions and the solute-solvent interface (i.e., the dielectric boundary). The free-energy functional couples together the solute molecular mechanical interaction energy, the solute-solvent interfacial energy, the solute-solvent van der Waals interaction energy, and the electrostatic energy. In recent years, the sharp-interface version of the variational implicit-solvent model has been developed and used for numerical computations of molecular solvation. In this work, we propose a diffuse-interface version of the variational implicit-solvent model with solute molecular mechanics. We also analyze both the sharp-interface and diffuse-interface models. We prove the existence of free-energy minimizers and obtain their bounds. We also prove the convergence of the diffuse-interface model to the sharp-interface model in the sense of Γ-convergence. We further discuss properties of sharp-interface free-energy minimizers, the boundary conditions and the coupling of the Poisson-Boltzmann equation in the diffuse-interface model, and the convergence of forces from diffuse-interface to sharp-interface descriptions. Our analysis relies on the previous works on the problem of minimizing surface areas and on our observations on the coupling between solute molecular mechanical interactions with the continuum solvent. Our studies justify rigorously the self consistency of the proposed diffuse-interface variational models of implicit solvation.

Celestial diffuse gamma radiation above 30 MeV observed by SAS-2

NASA Technical Reports Server (NTRS)

Fichtel, C. E.; Kniffen, D. A.; Hartman, R. C.

1973-01-01

The Small Astronomy Satellite (SAS)-2, launched on November 15, 1972, carried into orbit a 32-deck magnetic-core digitized spark chamber gamma ray telescope to study celestial gamma radiation in the energy range above 30 MeV. In the study of several regions with b sub 2 15 deg, a finite, diffuse flux of gamma rays with a steep energy spectrum in the energy region from 35 to 200 MeV is observed. Representing the energy spectrum by a power law of the form dJ/dE = AE to - alpha power over this energy range, alpha is found along with the integral flux above 100 MeV. Combining this result with existing low energy gamma ray data yields an energy spectrum which is not a simple power law in energy, as in the X-ray region, but which demonstrates first an increase and then a decrease in slope, consistent within uncertainties with that predicted by cosmological theories, including the continuous production of high energy gamma rays primarily from neutral pi mesons throughout the history of the universe.

Characterization of cesium diffusion behavior into granite matrix using Rutherford backscattering spectrometry

NASA Astrophysics Data System (ADS)

Tsai, Shih-Chin; Lee, Chuan-Pin; Tsai, Tsuey-Lin; Yu, Yueh-Chung

2017-10-01

The characterization of radionuclide diffusion behavior is necessary for performance assessment of granite as a geological barrier for high-level radioactive waste disposal. Rutherford backscattering spectrometry (RBS), a novel nuclear ion-beam technique, was selected in this study because it is suitable for analyzing the concentration gradients of heavy elements in a well-defined matrix and allows measuring diffusion coefficients on a micrometer scale. In this study Cs was selected to represent Cs-135 (a key radionuclide in high-level waste) diffusion in granite. The Cs energy spectrum and concentration deep profile were analyzed and the diffusion coefficient of Cs in granite for three different locations were determined, which were 2.06 × 10-19m2 s-1, 3.58 × 10-19m2 s-1, and 7.19 × 10-19m2 s-1-19m2 s-19m2 s-1, respectively, which were of a similiar order of magnitude. Results from other studies are also compared and discussed in this paper.

Melting properties of Pt and its transport coefficients in liquid states under high pressures

NASA Astrophysics Data System (ADS)

Wang, Pan-Pan; Shao, Ju-Xiang; Cao, Qi-Long

2016-11-01

Molecular dynamics (MD) simulations of the melting and transport properties in liquid states of platinum for the pressure range (50-200 GPa) are reported. The melting curve of platinum is consistent with previous ab initio MD simulation results and the first-principles melting curve. Calculated results for the pressure dependence of fusion entropy and fusion volume show that the fusion entropy and the fusion volume decrease with increasing pressure, and the ratio of the fusion volume to fusion entropy roughly reproduces the melting slope, which has a moderate decrease along the melting line. The Arrhenius law well describes the temperature dependence of self-diffusion coefficients and viscosity under high pressure, and the diffusion activation energy decreases with increasing pressure, while the viscosity activation energy increases with increasing pressure. In addition, the entropy-scaling law, proposed by Rosenfeld under ambient pressure, still holds well for liquid Pt under high pressure conditions.

Energy transfers in internal tide generation, propagation and dissipation in the deep ocean

NASA Astrophysics Data System (ADS)

Floor, J. W.; Auclair, F.; Marsaleix, P.

The energy transfers associated with internal tide (IT) generation by a semi-diurnal surface tidal wave impinging on a supercritical meridionally uniform deep ocean ridge on the f-plane, and subsequent IT-propagation are analysed using the Boussinesq, free-surface, terrain-following ocean model Symphonie. The energy diagnostics are explicitly based on the numerical formulation of the governing equations, permitting a globally conservative, high-precision analysis of all physical and numerical/artificial energy transfers in a sub-domain with open lateral boundaries. The net primary energy balances are quantified using a moving average of length two tidal periods in a simplified control simulation using a single time-step, minimal diffusion, and a no-slip sea floor. This provides the basis for analysis of enhanced vertical and horizontal diffusion and a free-slip bottom boundary condition. After a four tidal period spin-up, the tidally averaged (net) primary energy balance in the generation region, extending ±20 km from the ridge crest, shows that the surface tidal wave loses approximately C = 720 W/m or 0.3% of the mean surface tidal energy flux (2.506 × 10 5 W/m) in traversing the ridge. This corresponds mainly to the barotropic-to-baroclinic energy conversion due to stratified flow interaction with sloping topography. Combined with a normalised net advective flux of baroclinic potential energy of 0.9 × C this causes a net local baroclinic potential energy gain of 0.72 × C and a conversion into baroclinic kinetic energy through the baroclinic buoyancy term of 1.18 × C. Tidally averaged, about 1.14 × C is radiated into the abyssal ocean through the total baroclinic flux of internal pressure associated with the IT- and background density field. This total baroclinic pressure flux is therefore not only determined by the classic linear surface-to-internal tide conversion, but also by the net advection of baroclinic (background) potential energy, indicating the importance of local processes other than linear IT-motion. In the propagation region (PR), integrated over the areas between 20 and 40 km from the ridge crest, the barotropic and baroclinic tide are decoupled. The net incoming total baroclinic pressure flux is balanced by local potential energy gain and outward baroclinic flux of potential energy associated with the total baroclinic density. The primary net energy balances are robust to changes in the vertical diffusion coefficient, whereas relatively weak horizontal diffusion significantly reduces the outward IT energy flux. Diapycnal mixing due to vertical diffusion causes an available potential energy loss of about 1% of the total domain-averaged potential energy gain, which matches {km-1}/{km}ρ0KVN2 to within 0.5%, for km linearly distributed grid-levels and constant background density ρ0, vertical diffusivity ( KV) and buoyancy frequency ( N).

Helium diffusion in apatite assessed by ERDA and implications for (U-Th)/He dating

NASA Astrophysics Data System (ADS)

Stuebner, K.; Jonckheere, R.; Ratschbacher, L.

2006-12-01

The strength of a low-temperature geochronometer, like (U-Th)/He(apatite), lies in the low activation energy of He-diffusion, which makes the system sensitive to temperatures <100°C. A thorough understanding of the diffusion kinetics of He in apatite is crucial for the interpretation of (U-Th)/He ages. Diffusion parameters derived from high temperature step heating experiments and reported in the literature span a broad range: E_a=30-40 kcal/mol (1σ-error ~2 kcal/mol); ln(D0/a2)=8-26 s^-^1 or ln(D0)=8- 130 cm2/s and with the standard experimental setup it is not possible to determine the grain size independent parameter D0. We employ a new approach using Elastic Recoil Detection Analysis (ERDA) to characterise He diffusion at low temperatures. ERDA allows to measure element-concentration profiles across the upper 2 μm of 1x1cm plane surface samples. Implantation of high-dose (5E+15 ions cm2), low- energy Helium ions (50-250 keV) in polished thin sections of a large Durango apatite crystal produces narrow, near-Gaussian distribution of Helium at a depth <1 μm beneath the crystal surface. Diffusion results in normally distributed concentration-profiles across the initial layer. The He-profile is approximated by a Gaussian curve with variance σ2 = 2 D t = D0 exp(-E_a/RT) t. Dt increases exponentially with T and linearly with t, so that knowledge of the t-T conditions of a set of samples allows to calculate the diffusion parameters from the fitted Gauss-distributions. With this approach Helium diffusion is observed on a sub-μm scale, which allows not only a precise determination of E_a and D0, but also circumvents assumptions that are necessary for the step-heating approach (spherical diffusion geometry, dimension of the diffusion domain) and is independent of grain size or shape. It facilitates investigation of the dependence of diffusion on the crystallographic direction, on the anion composition (OH, F, Cl) of apatite and on the degree of radiogenic lattice damage.

Molecular Dynamics Simulations for Loading-Dependent Diffusion of CO2, SO2, CH4, and Their Binary Mixtures in ZIF-10: The Role of Hydrogen Bond.

PubMed

Li, Li; Yang, Deshuai; Fisher, Trevor R; Qiao, Qi; Yang, Zhen; Hu, Na; Chen, Xiangshu; Huang, Liangliang

2017-10-24

The loading-dependent diffusion behavior of CH 4 , CO 2 , SO 2 , and their binary mixtures in ZIF-10 has been investigated in detail by using classical molecular dynamics simulations. Our simulation results demonstrate that the self-diffusion coefficient D i of CH 4 molecules decreases sharply and monotonically with the loading while those of both CO 2 and SO 2 molecules initially display a slight increase at low uptakes and follow a slow decrease at high uptakes. Accordingly, the interaction energies between CH 4 molecules and ZIF-10 remain nearly constant regardless of the loading due to the absence of hydrogen bonds (HBs), while the interaction energies between CO 2 (or SO 2 ) and ZIF-10 decease rapidly with the loading, especially at small amounts of gas molecules. Such different loading-dependent diffusion and interaction mechanisms can be attributed to the relevant HB behavior between gas molecules and ZIF-10. At low loadings, both the number and strength of HBs between CO 2 (or SO 2 ) molecules and ZIF-10 decrease obviously as the loading increases, which is responsible for the slight increase of their diffusion coefficients. However, at high loadings, their HB strength increases with the loading. Similar loading-dependent phenomena of diffusion, interaction, and HB behavior can be observed for CH 4, CO 2 , and SO 2 binary mixtures in ZIF-10, only associated with some HB competition between CO 2 and SO 2 molecules in the case of the CO 2 /SO 2 mixture.

Oxygen diffusion in monazite

NASA Astrophysics Data System (ADS)

Cherniak, D. J.; Zhang, X. Y.; Nakamura, M.; Watson, E. B.

2004-09-01

We report measurements of oxygen diffusion in natural monazites under both dry, 1-atm conditions and hydrothermal conditions. For dry experiments, 18O-enriched CePO4 powder and monazite crystals were sealed in Ag-Pd capsules with a solid buffer (to buffer at NNO) and annealed in 1-atm furnaces. Hydrothermal runs were conducted in cold-seal pressure vessels, where monazite grains were encapsulated with 18O-enriched water. Following the diffusion anneals, oxygen concentration profiles were measured with Nuclear Reaction Analysis (NRA) using the reaction 18O(p,α)15N. Over the temperature range 850-1100 °C, the Arrhenius relation determined for dry diffusion experiments on monazite is given by: Under wet conditions at 100 MPa water pressure, over the temperature range 700-880 °C, oxygen diffusion can be described by the Arrhenius relationship: Oxygen diffusion under hydrothermal conditions has a significantly lower activation energy for diffusion than under dry conditions, as has been found the case for many other minerals, both silicate and nonsilicate. Given these differences in activation energies, the differences between dry and wet diffusion rates increase with lower temperatures; for example, at 600 °C, dry diffusion will be more than 4 orders of magnitude slower than diffusion under hydrothermal conditions. These disparate diffusivities will result in pronounced differences in the degree of retentivity of oxygen isotope signatures. For instance, under dry conditions (presumably rare in the crust) and high lower-crustal temperatures (∼800 °C), monazite cores of 70-μm radii will preserve O isotope ratios for about 500,000 years; by comparison, they would be retained at this temperature under wet conditions for about 15,000 years.

Off-axis holographic lens spectrum-splitting photovoltaic system for direct and diffuse solar energy conversion.

PubMed

Vorndran, Shelby D; Chrysler, Benjamin; Wheelwright, Brian; Angel, Roger; Holman, Zachary; Kostuk, Raymond

2016-09-20

This paper describes a high-efficiency, spectrum-splitting photovoltaic module that uses an off-axis volume holographic lens to focus and disperse incident solar illumination to a rectangular shaped high-bandgap indium gallium phosphide cell surrounded by strips of silicon cells. The holographic lens design allows efficient collection of both direct and diffuse illumination to maximize energy yield. We modeled the volume diffraction characteristics using rigorous coupled-wave analysis, and simulated system performance using nonsequential ray tracing and PV cell data from the literature. Under AM 1.5 illumination conditions the simulated module obtained a 30.6% conversion efficiency. This efficiency is a 19.7% relative improvement compared to the more efficient cell in the system (silicon). The module was also simulated under a typical meteorological year of direct and diffuse irradiance in Tucson, Arizona, and Seattle, Washington. Compared to a flat panel silicon module, the holographic spectrum splitting module obtained a relative improvement in energy yield of 17.1% in Tucson and 14.0% in Seattle. An experimental proof-of-concept volume holographic lens was also fabricated in dichromated gelatin to verify the main characteristics of the system. The lens obtained an average first-order diffraction efficiency of 85.4% across the aperture at 532 nm.

Effect of field-aligned-beam in parallel diffusion of energetic particles in the Earth's foreshock

NASA Astrophysics Data System (ADS)

Matsukiyo, S.; Nakanishi, K.; Otsuka, F.; Kis, A.; Lemperger, I.; Hada, T.

2016-12-01

Diffusive shock acceleration (DSA) is one of the plausible acceleration mechanisms of cosmic rays. In the standard DSA model the partial density of the accelerated particles, diffused into upstream, exponentially decreases as the distance to the shock increases. Kis et al. (GRL, 31, L20801, 2004) examined the density gradients of energetic ions upstream of the bow shock with high accuracy by using Cluster data. They estimated the diffusion coefficients of energetic ions for the event in February 18, 2003 and showed that the obtained diffusion coefficients are significantly smaller than those estimated in the past statistical study. This implies that particle acceleration at the bow shock can be more efficient than considered before. Here, we focus on the effect of the field-aligned-beam (FAB) which is often observed in the foreshock, and examine how the FAB affects the efficiency of diffusion of the energetic ions by performing test particle simulations. The upstream turbulence is given by the superposition of parallel Alfven waves with power-law energy spectrum with random phase approximation. In the spectrum we further add a peak corresponding to the waves resonantly generated by the FAB. The dependence of the diffusion coefficient on the presence of the FAB as well as total energy of the turbulence, power-law index of the turbulence, and intensity of FAB oriented waves are discussed.

Understanding Diffusion in Hierarchical Zeolites with House-of-Cards Nanosheets.

PubMed

Bai, Peng; Haldoupis, Emmanuel; Dauenhauer, Paul J; Tsapatsis, Michael; Siepmann, J Ilja

2016-08-23

Introducing mesoporosity to conventional microporous sorbents or catalysts is often proposed as a solution to enhance their mass transport rates. Here, we show that diffusion in these hierarchical materials is more complex and exhibits non-monotonic dependence on sorbate loading. Our atomistic simulations of n-hexane in a model system containing microporous nanosheets and mesopore channels indicate that diffusivity can be smaller than in a conventional zeolite with the same micropore structure, and this observation holds true even if we confine the analysis to molecules completely inside the microporous nanosheets. Only at high sorbate loadings or elevated temperatures, when the mesopores begin to be sufficiently populated, does the overall diffusion in the hierarchical material exceed that in conventional microporous zeolites. Our model system is free of structural defects, such as pore blocking or surface disorder, that are typically invoked to explain slower-than-expected diffusion phenomena in experimental measurements. Examination of free energy profiles and visualization of molecular diffusion pathways demonstrates that the large free energy cost (mostly enthalpic in origin) for escaping from the microporous region into the mesopores leads to more tortuous diffusion paths and causes this unusual transport behavior in hierarchical nanoporous materials. This knowledge allows us to re-examine zero-length-column chromatography data and show that these experimental measurements are consistent with the simulation data when the crystallite size instead of the nanosheet thickness is used for the nominal diffusional length.

Direct Imaging of Long-Range Exciton Transport in Quantum Dot Superlattices by Ultrafast Microscopy.

PubMed

Yoon, Seog Joon; Guo, Zhi; Dos Santos Claro, Paula C; Shevchenko, Elena V; Huang, Libai

2016-07-26

Long-range charge and exciton transport in quantum dot (QD) solids is a crucial challenge in utilizing QDs for optoelectronic applications. Here, we present a direct visualization of exciton diffusion in highly ordered CdSe QDs superlattices by mapping exciton population using ultrafast transient absorption microscopy. A temporal resolution of ∼200 fs and a spatial precision of ∼50 nm of this technique provide a direct assessment of the upper limit for exciton transport in QD solids. An exciton diffusion length of ∼125 nm has been visualized in the 3 ns experimental time window and an exciton diffusion coefficient of (2.5 ± 0.2) × 10(-2) cm(2) s(-1) has been measured for superlattices constructed from 3.6 nm CdSe QDs with center-to-center distance of 6.7 nm. The measured exciton diffusion constant is in good agreement with Förster resonance energy transfer theory. We have found that exciton diffusion is greatly enhanced in the superlattices over the disordered films with an order of magnitude higher diffusion coefficient, pointing toward the role of disorder in limiting transport. This study provides important understandings on energy transport mechanisms in both the spatial and temporal domains in QD solids.

Enhanced oxygen vacancy diffusion in Ta2O5 resistive memory devices due to infinitely adaptive crystal structure

NASA Astrophysics Data System (ADS)

Jiang, Hao; Stewart, Derek A.

2016-04-01

Metal oxide resistive memory devices based on Ta2O5 have demonstrated high switching speed, long endurance, and low set voltage. However, the physical origin of this improved performance is still unclear. Ta2O5 is an important archetype of a class of materials that possess an adaptive crystal structure that can respond easily to the presence of defects. Using first principles nudged elastic band calculations, we show that this adaptive crystal structure leads to low energy barriers for in-plane diffusion of oxygen vacancies in λ phase Ta2O5. Identified diffusion paths are associated with collective motion of neighboring atoms. The overall vacancy diffusion is anisotropic with higher diffusion barriers found for oxygen vacancy movement between Ta-O planes. Coupled with the fact that oxygen vacancy formation energy in Ta2O5 is relatively small, our calculated low diffusion barriers can help explain the low set voltage in Ta2O5 based resistive memory devices. Our work shows that other oxides with adaptive crystal structures could serve as potential candidates for resistive random access memory devices. We also discuss some general characteristics for ideal resistive RAM oxides that could be used in future computational material searches.

Annealing of gallium nitride under high-N 2 pressure

NASA Astrophysics Data System (ADS)

Porowski, S.; Jun, J.; Krukowski, S.; Grzegory, I.; Leszczynski, M.; Suski, T.; Teisseyre, H.; Foxon, C. T.; Korakakis, D.

1999-04-01

GaN is the key material for blue and ultraviolet optoelectronics. It is a strongly bonded wurztite structure semiconductor with the direct energy gap 3.5 eV. Due to strong bonding, the diffusion processes require high temperatures, above 1300 K. However at this temperature range at ambient pressure, GaN becomes unstable and dissociates into Ga and N 2. Therefore high pressure of N 2 is required to study the diffusion and other annealing related processes. We studied annealing of bulk GaN nitride single crystals grown under high pressure and also annealing of homo- and heteroepitaxial GaN layers grown by MOCVD technique. Annealing at temperatures above 1300 K influences strongly the structural and optical properties of GaN crystals and layers. At this temperature diffusion of the Mg and Zn acceptors have been observed. In spite of very interesting experimental observations the understanding of microscopic mechanisms of these processes is limited.

Triplet diffusion leads to triplet-triplet annihilation in organic phosphorescent emitters

NASA Astrophysics Data System (ADS)

Zhang, Yifan; Forrest, Stephen R.

2013-12-01

In organic materials, triplet-triplet annihilation (TTA) can be dominated by triplet diffusion or triplet-to-triplet energy transfer. Here, we discuss the diffusion and transfer dominated mechanisms in the context of photoluminescence (PL) transient measurements from thin films of archetype phosphorescent organic light emitters based on Ir and Pt complexes. We find that TTA in these emitters is controlled by diffusion due to a Dexter-type exchange interaction, suggesting triplet radiative decay and TTA are independent processes. Minimizing the PL and absorption spectral overlap in phosphorescent emitters can lead to a significantly decreased TTA rate, and thus suppressed efficiency roll-off in phosphorescent organic light emitting diodes at high brightness.

Galactic Diffuse Gamma Ray Emission Is Greater than 10 Gev

NASA Technical Reports Server (NTRS)

Hunter, Stanley D.; White, Nicholas E. (Technical Monitor)

2000-01-01

AGILE and Gamma-ray Large Area Telescope (GLAST) are the next high-energy gamma-ray telescopes to be flown in space. These instruments will have angular resolution about 5 times better than Energetic Gamma-Ray Experiment Telescope (EGRET) above 10 GeV and much larger field of view. The on-axis effective area of AGILE will be about half that of EGRET, whereas GLAST will have about 6 times greater effective area than EGRET. The capabilities of ground based very high-energy telescopes are also improving, e.g. Whipple, and new telescopes, e.g. Solar Tower Atmospheric Cerenkov Effect Experiment (STACEE), Cerenkov Low Energy Sampling and Timing Experiment (CELESTE), and Mars Advanced Greenhouse Integrated Complex (MAGIC) are expected to have low-energy thresholds and sensitivities that will overlap the GLAST sensitivity above approximately 10 GeV. In anticipation of the results from these new telescopes, our current understanding of the galactic diffuse gamma-ray emission, including the matter and cosmic ray distributions is reviewed. The outstanding questions are discussed and the potential of future observations with these new instruments to resolve these questions is examined.

Diffusion engineering of ions and charge carriers for stable efficient perovskite solar cells

NASA Astrophysics Data System (ADS)

Bi, Enbing; Chen, Han; Xie, Fengxian; Wu, Yongzhen; Chen, Wei; Su, Yanjie; Islam, Ashraful; Grätzel, Michael; Yang, Xudong; Han, Liyuan

2017-06-01

Long-term stability is crucial for the future application of perovskite solar cells, a promising low-cost photovoltaic technology that has rapidly advanced in the recent years. Here, we designed a nanostructured carbon layer to suppress the diffusion of ions/molecules within perovskite solar cells, an important degradation process in the device. Furthermore, this nanocarbon layer benefited the diffusion of electron charge carriers to enable a high-energy conversion efficiency. Finally, the efficiency on a perovskite solar cell with an aperture area of 1.02 cm2, after a thermal aging test at 85 °C for over 500 h, or light soaking for 1,000 h, was stable of over 15% during the entire test. The present diffusion engineering of ions/molecules and photo generated charges paves a way to realizing long-term stable and highly efficient perovskite solar cells.

Grain boundary diffusion of Dy films prepared by magnetron sputtering for sintered Nd–Fe–B magnets

NASA Astrophysics Data System (ADS)

Chen, W.; Luo, J. M.; Guan, Y. W.; Huang, Y. L.; Chen, M.; Hou, Y. H.

2018-05-01

Dy films, deposited on the surface of sintered Nd–Fe–B magnets by magnetron sputtering, were employed for grain boundary diffusion source. High coercivity sintered Nd–Fe–B magnets were successfully prepared. Effects of sputtering power and grain boundary diffusion processes (GBDP) on the microstructure and magnetic properties were investigated in detail. The dense and uniform Dy films were beneficial to prepare high coercivity magnets by GBDP. The maximum coercivity value of 1189 kA m‑1 could be shown, which was an amplification of 22.3%, compared with that of as-prepared Nd–Fe–B magnet. Furthermore, the improved remanence and maximum energy product were also achieved through tuning grain boundary diffusion processes. Our results demonstrated that the formation of (Nd, Dy)2Fe14B shell surrounding Nd2Fe14B grains and fine, uniform and continuous intergranular RE-rich phases jointly contribute to the improved coercivity.

Diffusion mechanism in the sodium-ion battery material sodium cobaltate.

PubMed

Willis, T J; Porter, D G; Voneshen, D J; Uthayakumar, S; Demmel, F; Gutmann, M J; Roger, M; Refson, K; Goff, J P

2018-02-16

High performance batteries based on the movement of Li ions in Li x CoO 2 have made possible a revolution in mobile electronic technology, from laptops to mobile phones. However, the scarcity of Li and the demand for energy storage for renewables has led to intense interest in Na-ion batteries, including structurally-related Na x CoO 2 . Here we have determined the diffusion mechanism for Na 0.8 CoO 2 using diffuse x-ray scattering, quasi-elastic neutron scattering and ab-initio molecular dynamics simulations, and we find that the sodium ordering provides diffusion pathways and governs the diffusion rate. Above T ~ 290 K the so-called partially disordered stripe superstructure provides channels for quasi-1D diffusion, and melting of the sodium ordering leads to 2D superionic diffusion above T ~ 370 K. We obtain quantitative agreement between our microscopic study of the hopping mechanism and bulk self-diffusion measurements. Our approach can be applied widely to other Na- or Li-ion battery materials.

Use of low-energy hydrogen ion implants in high-efficiency crystalline-silicon solar cells

NASA Technical Reports Server (NTRS)

Fonash, S. J.; Sigh, R.; Mu, H. C.

1986-01-01

The use of low-energy hydrogen implants in the fabrication of high-efficiency crystalline silicon solar cells was investigated. Low-energy hydrogen implants result in hydrogen-caused effects in all three regions of a solar cell: emitter, space charge region, and base. In web, Czochralski (Cz), and floating zone (Fz) material, low-energy hydrogen implants reduced surface recombination velocity. In all three, the implants passivated the space charge region recombination centers. It was established that hydrogen implants can alter the diffusion properties of ion-implanted boron in silicon, but not ion-implated arsenic.

Extrusion versus diffusion: mechanisms for recovery from sodium loads in mouse CA1 pyramidal neurons

PubMed Central

Mondragão, Miguel A.; Schmidt, Hartmut; Kleinhans, Christian; Langer, Julia; Kafitz, Karl W.

2016-01-01

Key points Neuronal activity causes local or global sodium signalling in neurons, depending on the pattern of synaptic activity.Recovery from global sodium loads critically relies on Na+/K+‐ATPase and an intact energy metabolism in both somata and dendrites.For recovery from local sodium loads in dendrites, Na+/K+‐ATPase activity is not required per se. Instead, recovery is predominately mediated by lateral diffusion, exhibiting rates that are 10‐fold higher than for global sodium signals.Recovery from local dendritic sodium increases is still efficient during short periods of energy deprivation, indicating that fast diffusion of sodium to non‐stimulated regions strongly reduces local energy requirements. Abstract Excitatory activity is accompanied by sodium influx into neurones as a result of the opening of voltage‐ and ligand‐activated channels. Recovery from resulting sodium transients has mainly been attributed to Na+/K+‐ATPase (NKA). Because sodium ions are highly mobile, diffusion could provide an additional pathway. We tested this in hippocampal neurones using whole‐cell patch‐clamp recordings and sodium imaging. Somatic sodium transients induced by local glutamate application recovered at a maximum rate of 8 mm min−1 (∼0.03 mm min−1 μm−2). Somatic sodium extrusion was accelerated at higher temperature and blocked by ouabain, emphasizing its dependence on NKA. Moreover, it was slowed down during inhibition of glycolysis by sodium fluoride (NaF). Local glutamate application to dendrites revealed a 10‐fold higher apparent dendritic sodium extrusion rate compared to somata. Recovery was almost unaltered by increased temperature, ouabain or NaF. We found that sodium diffused along primary dendrites with a diffusion coefficient of ∼330 μm²/s. During global glutamate application, impeding substantial net diffusion, apparent dendritic extrusion rates were reduced to somatic rates and also affected by NaF. Numerical simulations confirmed the essential role of NKA for the recovery of somatic, but not dendritic sodium loads. Our data show that sodium export upon global sodium increases is largely mediated by NKA and depends on an intact energy metabolism. For recovery from local dendritic sodium increases, diffusion dominates over extrusion, operating efficiently even during short periods of energy deprivation. Although sodium will eventually be extruded by the NKA, its diffusion‐based fast dissemination to non‐stimulated regions might reduce local energy requirements. PMID:27080107

Enhanced Proton Conductivity in Y-Doped BaZrO3 via Strain Engineering.

PubMed

Fluri, Aline; Marcolongo, Aris; Roddatis, Vladimir; Wokaun, Alexander; Pergolesi, Daniele; Marzari, Nicola; Lippert, Thomas

2017-12-01

The effects of stress-induced lattice distortions (strain) on the conductivity of Y-doped BaZrO 3 , a high-temperature proton conductor with key technological applications for sustainable electrochemical energy conversion, are studied. Highly ordered epitaxial thin films are grown in different strain states while monitoring the stress generation and evolution in situ. Enhanced proton conductivity due to lower activation energies is discovered under controlled conditions of tensile strain. In particular, a twofold increased conductivity is measured at 200 °C along a 0.7% tensile strained lattice. This is at variance with conclusions coming from force-field simulations or the static calculations of diffusion barriers. Here, extensive first-principles molecular dynamic simulations of proton diffusivity in the proton-trapping regime are therefore performed and found to agree with the experiments. The simulations highlight that compressive strain confines protons in planes parallel to the substrate, while tensile strain boosts diffusivity in the perpendicular direction, with the net result that the overall conductivity is enhanced. It is indeed the presence of the dopant and the proton-trapping effect that makes tensile strain favorable for proton conduction.

Energy Models for One-Carrier Transport in Semiconductor Devices

NASA Technical Reports Server (NTRS)

Jerome, Joseph W.; Shu, Chi-Wang

1991-01-01

Moment models of carrier transport, derived from the Boltzmann equation, made possible the simulation of certain key effects through such realistic assumptions as energy dependent mobility functions. This type of global dependence permits the observation of velocity overshoot in the vicinity of device junctions, not discerned via classical drift-diffusion models, which are primarily local in nature. It was found that a critical role is played in the hydrodynamic model by the heat conduction term. When ignored, the overshoot is inappropriately damped. When the standard choice of the Wiedemann-Franz law is made for the conductivity, spurious overshoot is observed. Agreement with Monte-Carlo simulation in this regime required empirical modification of this law, or nonstandard choices. Simulations of the hydrodynamic model in one and two dimensions, as well as simulations of a newly developed energy model, the RT model, are presented. The RT model, intermediate between the hydrodynamic and drift-diffusion model, was developed to eliminate the parabolic energy band and Maxwellian distribution assumptions, and to reduce the spurious overshoot with physically consistent assumptions. The algorithms employed for both models are the essentially non-oscillatory shock capturing algorithms. Some mathematical results are presented and contrasted with the highly developed state of the drift-diffusion model.

Astrophysical gamma-ray production by inverse Compton interactions of relativistic electrons

NASA Technical Reports Server (NTRS)

Schlickeiser, R.

1979-01-01

The inverse Compton scattering of background photon gases by relativistic electrons is a good candidate for the production of high-energy gamma rays in the diffuse interstellar medium as well as in discrete sources. By discussing the special case of the scattering of the diffuse starlight in the interstellar medium by cosmic ray electrons, we demonstrate that previous derivations of the gamma ray source function for this process on the basis of the Thomson limit of the Klein-Nishina cross section lead to incorrect values for gamma-ray energies above 100 MeV. It is shown that the Thomson limit is not applicable for the calculation of gamma-ray source functions in astrophysical circumstances in which target photons with energies greater than 1 eV are scattered by relativistic electrons.

Enhancement of Fe diffusion in ZnSe/S laser crystals under hot isostatic pressing

NASA Astrophysics Data System (ADS)

Gafarov, Ozarfar; Martinez, Alan; Fedorov, Vladimir; Mirov, Sergey

2017-02-01

Many organic molecules have strong and narrow absorption features in the middle Infrared (mid-IR) spectral range. The ability to directly probe absorption features of molecules enables numerous mid-IR applications in non-invasive medical diagnosis, industrial processing and process control, environmental monitoring, etc. Thus, there is a strong demand for lasers operating in mid-IR spectral range. Transition metal (TM) doped II-VI semiconductors such as Fe/Cr:ZnSe/S are the material of choice for fabrication of mid-IR gain media due to favorable combination of properties: a four level energy structure, absence of excited state absorption , broad mid-IR vibronic absorption and emission bands. Despite the significant progress in post-growth thermal diffusion technology of TM:II-VI fabrication there are still some difficulties associated with diffusion of certain TM's in these materials. In this work we address the issue of poor diffusion of Fe in ZnSe/S polycrystals. It is well known that with the temperature increase the diffusion rate of impurity also increases. However, simple application of high temperatures during the diffusion process is problematic for ZnSe/S crystals due to their strong sublimation. The sublimation processes can be suppressed by application of high pressures. Hot isostatic pressing was utilized as the means for simultaneous application of high temperatures (1300°C) and high pressures (1000atm, 3000atm). It was determined that diffusion coefficient of Fe was improved 13 and 14 fold in ZnSe and ZnS, respectively, as compared to the standard diffusion at 950°C. The difference in diffusion coefficients can be due to strong increase in the grain size of polycrystals.

Restricted ADP movement in cardiomyocytes: Cytosolic diffusion obstacles are complemented with a small number of open mitochondrial voltage-dependent anion channels.

PubMed

Simson, Päivo; Jepihhina, Natalja; Laasmaa, Martin; Peterson, Pearu; Birkedal, Rikke; Vendelin, Marko

2016-08-01

Adequate intracellular energy transfer is crucial for proper cardiac function. In energy starved failing hearts, partial restoration of energy transfer can rescue mechanical performance. There are two types of diffusion obstacles that interfere with energy transfer from mitochondria to ATPases: mitochondrial outer membrane (MOM) with voltage-dependent anion channel (VDAC) permeable to small hydrophilic molecules and cytoplasmatic diffusion barriers grouping ATP-producers and -consumers. So far, there is no method developed to clearly distinguish the contributions of cytoplasmatic barriers and MOM to the overall diffusion restriction. Furthermore, the number of open VDACs in vivo remains unknown. The aim of this work was to establish the partitioning of intracellular diffusion obstacles in cardiomyocytes. We studied the response of mitochondrial oxidative phosphorylation of permeabilized rat cardiomyocytes to changes in extracellular ADP by recording 3D image stacks of NADH autofluorescence. Using cell-specific mathematical models, we determined the permeability of MOM and cytoplasmatic barriers. We found that only ~2% of VDACs are accessible to cytosolic ADP and cytoplasmatic diffusion barriers reduce the apparent diffusion coefficient by 6-10×. In cardiomyocytes, diffusion barriers in the cytoplasm and by the MOM restrict ADP/ATP diffusion to similar extents suggesting a major role of both barriers in energy transfer and other intracellular processes. Copyright © 2016 Elsevier Ltd. All rights reserved.

Binding energies from diffusion Monte Carlo for the MB-pol H{sub 2}O and D{sub 2}O dimer: A comparison to experimental values

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

Mallory, Joel D.; Mandelshtam, Vladimir A.

2015-10-14

The diffusion Monte Carlo (DMC) method is applied to compute the ground state energies of the water monomer and dimer and their D{sub 2}O isotopomers using MB-pol; the most recent and most accurate ab inito-based potential energy surface (PES). MB-pol has already demonstrated excellent agreement with high level electronic structure data, as well as agreement with some experimental, spectroscopic, and thermodynamic data. Here, the DMC binding energies of (H{sub 2}O){sub 2} and (D{sub 2}O){sub 2} agree with the corresponding values obtained from velocity map imaging within, respectively, 0.01 and 0.02 kcal/mol. This work adds two more valuable data points thatmore » highlight the accuracy of the MB-pol PES.« less

How main-chains of proteins explore the free-energy landscape in native states.

PubMed

Senet, Patrick; Maisuradze, Gia G; Foulie, Colette; Delarue, Patrice; Scheraga, Harold A

2008-12-16

Understanding how a single native protein diffuses on its free-energy landscape is essential to understand protein kinetics and function. The dynamics of a protein is complex, with multiple relaxation times reflecting a hierarchical free-energy landscape. Using all-atom molecular dynamics simulations of an alpha/beta protein (crambin) and a beta-sheet polypeptide (BS2) in their "native" states, we demonstrate that the mean-square displacement of dihedral angles, defined by 4 successive C(alpha) atoms, increases as a power law of time, t(alpha), with an exponent alpha between 0.08 and 0.39 (alpha = 1 corresponds to Brownian diffusion), at 300 K. Residues with low exponents are located mainly in well-defined secondary elements and adopt 1 conformational substate. Residues with high exponents are found in loops/turns and chain ends and exist in multiple conformational substates, i.e., they move on multiple-minima free-energy profiles.

How main-chains of proteins explore the free-energy landscape in native states

PubMed Central

Senet, Patrick; Maisuradze, Gia G.; Foulie, Colette; Delarue, Patrice; Scheraga, Harold A.

2008-01-01

Understanding how a single native protein diffuses on its free-energy landscape is essential to understand protein kinetics and function. The dynamics of a protein is complex, with multiple relaxation times reflecting a hierarchical free-energy landscape. Using all-atom molecular dynamics simulations of an α/β protein (crambin) and a β-sheet polypeptide (BS2) in their “native” states, we demonstrate that the mean-square displacement of dihedral angles, defined by 4 successive Cα atoms, increases as a power law of time, tα, with an exponent α between 0.08 and 0.39 (α = 1 corresponds to Brownian diffusion), at 300 K. Residues with low exponents are located mainly in well-defined secondary elements and adopt 1 conformational substate. Residues with high exponents are found in loops/turns and chain ends and exist in multiple conformational substates, i.e., they move on multiple-minima free-energy profiles. PMID:19073932

High-Throughput Study of Diffusion and Phase Transformation Kinetics of Magnesium-Based Systems for Automotive Cast Magnesium Alloys

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

Luo, Alan A; Zhao, Ji-Cheng; Riggi, Adrienne

The objective of the proposed study is to establish a scientific foundation on kinetic modeling of diffusion, phase precipitation, and casting/solidification, in order to accelerate the design and optimization of cast magnesium (Mg) alloys for weight reduction of U.S. automotive fleet. The team has performed the following tasks: 1) study diffusion kinetics of various Mg-containing binary systems using high-throughput diffusion multiples to establish reliable diffusivity and mobility databases for the Mg-aluminum (Al)-zinc (Zn)-tin (Sn)-calcium (Ca)-strontium (Sr)-manganese (Mn) systems; 2) study the precipitation kinetics (nucleation, growth and coarsening) using both innovative dual-anneal diffusion multiples and cast model alloys to provide largemore » amounts of kinetic data (including interfacial energy) and microstructure atlases to enable implementation of the Kampmann-Wagner numerical model to simulate phase transformation kinetics of non-spherical/non-cuboidal precipitates in Mg alloys; 3) implement a micromodel to take into account back diffusion in the solid phase in order to predict microstructure and microsegregation in multicomponent Mg alloys during dendritic solidification especially under high pressure die-casting (HPDC) conditions; and, 4) widely disseminate the data, knowledge and information using the Materials Genome Initiative infrastructure (http://www.mgidata.org) as well as publications and digital data sharing to enable researchers to identify new pathways/routes to better cast Mg alloys.« less

Diffusion of One-Dimensional Crystals in Channels of Single-Walled Carbon Nanotubes

NASA Astrophysics Data System (ADS)

Zhigalina, V. G.; Kumskov, A. S.; Falaleev, N. S.; Vasiliev, A. L.; Kiselev, N. A.

2018-05-01

The transport of one-dimensional CuI crystals in channels of single-walled carbon nanotubes (SWCNTs) has been studied by high resolution electron microscopy. The diffusion kinetics has been investigated by counting the number of CuI atoms escaping from the nanotube channel. The diffusivity is calculated to be 6.8 × 10-21 m2/s, which corresponds to an activation-barrier height of 1 eV/atom. A comparison with the theoretically estimated height of the energy barrier for molecular transport through a graphene layer is indicative of mass transfer through vacancy defects in graphene.

Study of water diffusion on single-supported bilayer lipid membranes by quasielastic neutron scattering

NASA Astrophysics Data System (ADS)

Bai, M.; Miskowiec, A.; Hansen, F. Y.; Taub, H.; Jenkins, T.; Tyagi, M.; Diallo, S. O.; Mamontov, E.; Herwig, K. W.; Wang, S.-K.

2012-05-01

High-energy-resolution quasielastic neutron scattering has been used to elucidate the diffusion of water molecules in proximity to single bilayer lipid membranes supported on a silicon substrate. By varying sample temperature, level of hydration, and deuteration, we identify three different types of diffusive water motion: bulk-like, confined, and bound. The motion of bulk-like and confined water molecules is fast compared to those bound to the lipid head groups (7-10 H2O molecules per lipid), which move on the same nanosecond time scale as H atoms within the lipid molecules.

Uranium migration in spark plasma sintered W/UO2 CERMETS

NASA Astrophysics Data System (ADS)

Tucker, Dennis S.; Wu, Yaqiao; Burns, Jatuporn

2018-03-01

W/UO2 CERMET samples were sintered in a Spark Plasma Sintering (SPS) furnace at various temperature under vacuum and pressure. High Resolution Transmission Electron Microscopy (HRTEM) with Energy Dispersive Spectroscopy (EDS) was performed on the samples to determine interface structures and uranium diffusion from the UO2 particles into the tungsten matrix. Local Electrode Atom Probe (LEAP) was also performed to determine stoichiometry of the UO2 particles. It was seen that uranium diffused approximately 10-15 nm into the tungsten matrix. This is explained in terms of production of oxygen vacancies and Fick's law of diffusion.

Gamma-ray emission from globular clusters. Shock high energy emission from the Be-Star/Pulsar System PSR 1259-63. Echoes in x-ray novae

NASA Technical Reports Server (NTRS)

Kaaret, Philip

1995-01-01

This grant covers work on the Compton phase 3 investigation, 'Shock High Energy Emission from the Be- Star/Pulsar System PSR 1259-63' and cycle 4 investigations 'Diffuse Gamma-Ray Emission at High Latitudes' and 'Echoes in X-Ray Novae'. Work under the investigation 'Diffuse Gamma-Ray Emission at High Latitudes' has lead to the publication of a paper (attached), describing gamma-ray emissivity variations in the northern galactic hemisphere. Using archival EGRET data, we have found a large irregular region of enhanced gamma-ray emissivity at energies greater 100 MeV. This is the first observation of local structure in the gamma-ray emissivity. Work under the investigation 'Echoes in X-Ray Novae' is proceeding with analysis of data from OSSE from the transient source GRO J1655-40. The outburst of this source last fall triggered this Target of Opportunity investigation. Preliminary spectral analysis shows emission out to 600 keV and a pure power low spectrum with no evidence of an exponential cutoff. Work is complete on the analysis of BATSE data from the Be-Star/Pulsar Sustem PSR 1259-63.

Effects of Refractive Index and Diffuse or Specular Boundaries on a Radiating Isothermal Layer

NASA Technical Reports Server (NTRS)

Siegel, R.; Spuckler, C. M.

1994-01-01

Equilibrium temperatures of an absorbing-emitting layer were obtained for exposure to incident radiation and with the layer boundaries either specular or diffuse. For high refractive indices the surface condition can influence the radiative heat balance if the layer optical thickness is small. Hence for a spectrally varying absorption coefficient the layer temperature is affected if there is significant radiative energy in the spectral range with a small absorption coefficient. Similar behavior was obtained for transient radiative cooling of a layer where the results are affected by the initial temperature and hence the fraction of energy radiated in the short wavelength region where the absorption coefficient is small. The results are a layer without internal scattering. If internal scattering is significant, the radiation reaching the internal surface of a boundary is diffused and the effect of the two different surface conditions would become small.

Interlayer-expanded molybdenum disulfide nanocomposites for electrochemical magnesium storage.

PubMed

Liang, Yanliang; Yoo, Hyun Deog; Li, Yifei; Shuai, Jing; Calderon, Hector A; Robles Hernandez, Francisco Carlos; Grabow, Lars C; Yao, Yan

2015-03-11

Mg rechargeable batteries (MgRBs) represent a safe and high-energy battery technology but suffer from the lack of suitable cathode materials due to the slow solid-state diffusion of the highly polarizing divalent Mg ion. Previous methods improve performance at the cost of incompatibility with anode/electrolyte and drastic decrease in volumetric energy density. Herein we report interlayer expansion as a general and effective atomic-level lattice engineering approach to transform inactive intercalation hosts into efficient Mg storage materials without introducing adverse side effects. As a proof-of-concept we have combined theory, synthesis, electrochemical measurement, and kinetic analysis to improve Mg diffusion behavior in MoS2, which is a poor Mg transporting material in its pristine form. First-principles simulations suggest that expanded interlayer spacing allows for fast Mg diffusion because of weakened Mg-host interactions. Experimentally, the expansion was realized by inserting a controlled amount of poly(ethylene oxide) into the lattice of MoS2 to increase the interlayer distance from 0.62 nm to up to 1.45 nm. The expansion boosts Mg diffusivity by 2 orders of magnitude, effectively enabling the otherwise barely active MoS2 to approach its theoretical storage capacity as well as to achieve one of the highest rate capabilities among Mg-intercalation materials. The interlayer expansion approach can be leveraged to a wide range of host materials for the storage of various ions, leading to novel intercalation chemistry and opening up new opportunities for the development of advanced materials for next-generation energy storage.

Imaging energy landscapes with concentrated diffusing colloidal probes

NASA Astrophysics Data System (ADS)

Bahukudumbi, Pradipkumar; Bevan, Michael A.

2007-06-01

The ability to locally interrogate interactions between particles and energetically patterned surfaces provides essential information to design, control, and optimize template directed self-assembly processes. Although numerous techniques are capable of characterizing local physicochemical surface properties, no current method resolves interactions between colloids and patterned surfaces on the order of the thermal energy kT, which is the inherent energy scale of equilibrium self-assembly processes. Here, the authors describe video microscopy measurements and an inverse Monte Carlo analysis of diffusing colloidal probes as a means to image three dimensional free energy and potential energy landscapes due to physically patterned surfaces. In addition, they also develop a consistent analysis of self-diffusion in inhomogeneous fluids of concentrated diffusing probes on energy landscapes, which is important to the temporal imaging process and to self-assembly kinetics. Extension of the concepts developed in this work suggests a general strategy to image multidimensional and multiscale physical, chemical, and biological surfaces using a variety of diffusing probes (i.e., molecules, macromolecules, nanoparticles, and colloids).

Effects of the specular Orbiter forward radiators on a typical Spacelab payload thermal environment

NASA Technical Reports Server (NTRS)

Turner, L. D.; Humphries, W. R.; Littles, J. W.

1981-01-01

Orbiter radiators, having a specular reflection, must be considered when determining the design environment for payloads which can view the forward deployed radiators. Unlike most surfaces on the Orbiter, which reflect energy diffusely, the radiators are covered with a highly specular silverized Teflon material, with high emissivity, and have a concave contour, producing a local concentration of reflected energy towards the region of angle incidence. The combined effects of radiator specularity and geometry were analyzed using the Thermal Radiation Analysis System (TRASYS II), a specialized ray trace program, and a generalized Monte-Carlo-based thermal radiation program. Data given for a 0 deg payload inclination angle at orbital noon at 3.454 m indicate that the maximum total flux and average flux can increase 173% and 63%, respectively, when compared to diffuse radiators.

Mechanisms of boron diffusion in silicon and germanium

NASA Astrophysics Data System (ADS)

Mirabella, S.; De Salvador, D.; Napolitani, E.; Bruno, E.; Priolo, F.

2013-01-01

B migration in Si and Ge matrices raised a vast attention because of its influence on the production of confined, highly p-doped regions, as required by the miniaturization trend. In this scenario, the diffusion of B atoms can take place under severe conditions, often concomitant, such as very large concentration gradients, non-equilibrium point defect density, amorphous-crystalline transition, extrinsic doping level, co-doping, B clusters formation and dissolution, ultra-short high-temperature annealing. In this paper, we review a large amount of experimental work and present our current understanding of the B diffusion mechanism, disentangling concomitant effects and describing the underlying physics. Whatever the matrix, B migration in amorphous (α-) or crystalline (c-) Si, or c-Ge is revealed to be an indirect process, activated by point defects of the hosting medium. In α-Si in the 450-650 °C range, B diffusivity is 5 orders of magnitude higher than in c-Si, with a transient longer than the typical amorphous relaxation time. A quick B precipitation is also evidenced for concentrations larger than 2 × 1020 B/cm3. B migration in α-Si occurs with the creation of a metastable mobile B, jumping between adjacent sites, stimulated by dangling bonds of α-Si whose density is enhanced by B itself (larger B density causes higher B diffusivity). Similar activation energies for migration of B atoms (3.0 eV) and of dangling bonds (2.6 eV) have been extracted. In c-Si, B diffusion is largely affected by the Fermi level position, occurring through the interaction between the negatively charged substitutional B and a self-interstitial (I) in the neutral or doubly positively charged state, if under intrinsic or extrinsic (p-type doping) conditions, respectively. After charge exchanges, the migrating, uncharged BI pair is formed. Under high n-type doping conditions, B diffusion occurs also through the negatively charged BI pair, even if the migration is depressed by Coulomb pairing with n-type dopants. The interplay between B clustering and migration is also modeled, since B diffusion is greatly affected by precipitation. Small (below 1 nm) and relatively large (5-10 nm in size) BI clusters have been identified with different energy barriers for thermal dissolution (3.6 or 4.8 eV, respectively). In c-Ge, B motion is by far less evident than in c-Si, even if the migration mechanism is revealed to be similarly assisted by Is. If Is density is increased well above the equilibrium (as during ion irradiation), B diffusion occurs up to quite large extents and also at relatively low temperatures, disclosing the underlying mechanism. The lower B diffusivity and the larger activation barrier (4.65 eV, rather than 3.45 eV in c-Si) can be explained by the intrinsic shortage of Is in Ge and by their large formation energy. B diffusion can be strongly enhanced with a proper point defect engineering, as achieved with embedded GeO2 nanoclusters, causing at 650 °C a large Is supersaturation. These aspects of B diffusion are presented and discussed, modeling the key role of point defects in the two different matrices.

Diffusion and retention are major determinants of protein targeting to the inner nuclear membrane

PubMed Central

Ungricht, Rosemarie; Klann, Michael; Horvath, Peter

2015-01-01

Newly synthesized membrane proteins are constantly sorted from the endoplasmic reticulum (ER) to various membranous compartments. How proteins specifically enrich at the inner nuclear membrane (INM) is not well understood. We have established a visual in vitro assay to measure kinetics and investigate requirements of protein targeting to the INM. Using human LBR, SUN2, and LAP2β as model substrates, we show that INM targeting is energy-dependent but distinct from import of soluble cargo. Accumulation of proteins at the INM relies on both a highly interconnected ER network, which is affected by energy depletion, and an efficient immobilization step at the INM. Nucleoporin depletions suggest that translocation through nuclear pore complexes (NPCs) is rate-limiting and restricted by the central NPC scaffold. Our experimental data combined with mathematical modeling support a diffusion-retention–based mechanism of INM targeting. We experimentally confirmed the sufficiency of diffusion and retention using an artificial reporter lacking natural sorting signals that recapitulates the energy dependence of the process in vivo. PMID:26056139

Deep Throttle Turbopump Technology Design Concepts

NASA Technical Reports Server (NTRS)

Guinzburg, Adiel; Williams, Morgan; Ferguson, Tom; Garcia, Roberto (Technical Monitor)

2002-01-01

The objective of this project is to increase the throttling range of turbopumps from 30 to 120% of the design value, while maintaining high performance levels. Details are given on wide flow range issues, H-Q characteristics, stall characteristics, energy levels, pressure fluctuations at impeller exit, WFR impeller characteristics, commercial diffuser pumps, slotted or tandem vanes, leading edge characteristics, leading edge models, throat models, diffusion passage models, computational fluid dynamics (CFD) methodologies, and CFD flow cases.

Atomistic simulations of materials: Methods for accurate potentials and realistic time scales

NASA Astrophysics Data System (ADS)

Tiwary, Pratyush

This thesis deals with achieving more realistic atomistic simulations of materials, by developing accurate and robust force-fields, and algorithms for practical time scales. I develop a formalism for generating interatomic potentials for simulating atomistic phenomena occurring at energy scales ranging from lattice vibrations to crystal defects to high-energy collisions. This is done by fitting against an extensive database of ab initio results, as well as to experimental measurements for mixed oxide nuclear fuels. The applicability of these interactions to a variety of mixed environments beyond the fitting domain is also assessed. The employed formalism makes these potentials applicable across all interatomic distances without the need for any ambiguous splining to the well-established short-range Ziegler-Biersack-Littmark universal pair potential. We expect these to be reliable potentials for carrying out damage simulations (and molecular dynamics simulations in general) in nuclear fuels of varying compositions for all relevant atomic collision energies. A hybrid stochastic and deterministic algorithm is proposed that while maintaining fully atomistic resolution, allows one to achieve milliseconds and longer time scales for several thousands of atoms. The method exploits the rare event nature of the dynamics like other such methods, but goes beyond them by (i) not having to pick a scheme for biasing the energy landscape, (ii) providing control on the accuracy of the boosted time scale, (iii) not assuming any harmonic transition state theory (HTST), and (iv) not having to identify collective coordinates or interesting degrees of freedom. The method is validated by calculating diffusion constants for vacancy-mediated diffusion in iron metal at low temperatures, and comparing against brute-force high temperature molecular dynamics. We also calculate diffusion constants for vacancy diffusion in tantalum metal, where we compare against low-temperature HTST as well. The robustness of the algorithm with respect to the only free parameter it involves is ascertained. The method is then applied to perform tensile tests on gold nanopillars on strain rates as low as 100/s, bringing out the perils of high strain-rate molecular dynamics calculations. We also calculate temperature and stress dependence of activation free energy for surface nucleation of dislocations in pristine gold nanopillars under realistic loads. While maintaining fully atomistic resolution, we reach the fraction-of-a-second time scale regime. It is found that the activation free energy depends significantly and nonlinearly on the driving force (stress or strain) and temperature, leading to very high activation entropies for surface dislocation nucleation.

The estimation method on diffusion spot energy concentration of the detection system

NASA Astrophysics Data System (ADS)

Gao, Wei; Song, Zongxi; Liu, Feng; Dan, Lijun; Sun, Zhonghan; Du, Yunfei

2016-09-01

We propose a method to estimate the diffusion spot energy of the detection system. We do outdoor observation experiments in Xinglong Observatory, by using a detection system which diffusion spot energy concentration is estimated (the correlation coefficient is approximate 0.9926).The aperture of system is 300mm and limiting magnitude of system is 14.15Mv. Observation experiments show that the highest detecting magnitude of estimated system is 13.96Mv, and the average detecting magnitude of estimated system is about 13.5Mv. The results indicate that this method can be used to evaluate the energy diffusion spot concentration level of detection system efficiently.

The diffusion of water in haploanesite

NASA Astrophysics Data System (ADS)

Ni, H.; Zhang, Y.

2008-12-01

Diffusive transport of water in silicate melts is a key process in magma dynamics and volcanic eruptions, including bubble growth. Previous studies demonstrate that in additional to temperature, water content and pressure, melt composition also plays an important role in determining water diffusivity. We carried out high temperature (1311-1512°C) diffusion-couple experiments and intermediate temperature (470- 600°C) dehydration experiments to investigate H2O diffusion in a melt of haploandesitic composition. The diffusion couple is composed of an anhydrous (with <0.1 wt.% H2O) and a hydrous (with 2 wt.% H2O) haploandesitic glass. A platinum capsule is used to contain the couple and then it is welded shut. Diffusion runs are carried out in a 12.7-mm piston-cylinder apparatus at 1 GPa and superliquidus temperatures of 1584-1785 K. Infrared microscopy is applied on quenched glass to measure the profile of total H2O concentration (H2Ot). The profile shape is best fit by an error function, indicating an H2O diffusivity virtually independent of H2O concentration, consistent with the results of Behrens et al. (2004) on an Fe-bearing andesite. Dehydration experiments are performed at 743-873 K in a rapid-quench cold-seal vessel, with a heated hydrous glass losing water to 0.1 GPa Ar atmosphere. Measured diffusion profiles, however, show that water diffusivity is dependent on water content. Experimental data can be explained by H2Om being the dominating diffusant or a total H2O diffusivity proportional to total H2O content. The distinction between the high-temperature experiments where H2Ot diffusivity is apparently independent of H2Ot content, and the intermediate-temperature experiments where H2Ot diffusivity depends on H2Ot can be rationalized if OH diffusion has a higher activation energy than molecular H2O diffusion, and their comparable diffusivities at high T gradually diverge as temperature is lowered. At below 1 wt.% H2O, water diffusivity increases from rhyolite to dacite to andesite at >1300°C, and this sequence is reversed at <600°C.

Exciton diffusion in disordered small molecules for organic photovoltaics: insights from first-principles simulations.

PubMed

Li, Z; Zhang, X; Lu, G

2014-05-07

Exciton diffusion in small molecules 3,6-bis(5-(benzofuran-2-yl)thiophen-2-yl)-2,5-bis(2-ethylhexyl)pyrrolo[3,4-c]pyrrole-1,4-dione [DPP(TBFu)2] is studied using first-principles simulations. We have examined dependence of exciton diffusion on structure disorder, temperature and exciton energy. We find that exciton diffusion length and diffusivity increase with structural order, temperature and the initial exciton energy. Compared to conjugated polymer poly(3-hexylthiophene) (P3HT), DPP(TBFu)2 small molecules exhibit a much higher exciton diffusivity, but a shorter lifetime. The exciton diffusion length in DPP(TBFu)2 is 50% longer than that in P3HT, yielding a higher exciton harvesting efficiency; the physical origin behind these differences is discussed. The time evolutions of exciton energy, electron-hole distance, and exciton localization are explored, and the widely speculated exciton diffusion mechanism is confirmed theoretically. The connection between exciton diffusion and carrier mobilities is also studied. Finally we point out the possibility to estimate exciton diffusivity by measuring carrier mobilities under AC electric fields.

Modeling of tritium transport in a fusion reactor pin-type solid breeder blanket using the diffuse code

NASA Astrophysics Data System (ADS)

Martin, Rodger; Ghoniem, Nasr M.

1986-11-01

A pin-type fusion reactor blanket is designed using γ-LiAlO 2 solid tritium breeder. Tritium transport and diffusive inventory are modeled using the DIFFUSE code. Two approaches are used to obtain characteristic LiAlO 2 grain temperatures. DIFFUSE provides intragranular diffusive inventories which scale up to blanket size. These results compare well with a numerical analysis, giving a steady-state blanket tritium inventory of 13 g. Start-up transient inventories are modeled using DIFFUSE for both full and restricted coolant flow. Full flow gives rapid inventory buildup while restricted flow prevents this buildup. Inventories after shutdown are modeled: reduced cooling is found to have little effect on removing tritium, but preheating rapidly purges inventory. DIFFUSE provides parametric modeling of solid breeder density, radiation, and surface effects. 100% dense pins are found to give massive inventory and marginal tritium release. Only large trapping energies and concentrations significantly increase inventory. Diatomic surface recombination is only significant at high temperatures.

Flexible and polarization-controllable diffusion metasurface with optical transparency

NASA Astrophysics Data System (ADS)

Zhuang, Yaqiang; Wang, Guangming; Liang, Jiangang; Cai, Tong; Guo, Wenlong; Zhang, Qingfeng

2017-11-01

In this paper, a novel coding metasurface is proposed to realize polarization-controllable diffusion scattering. The anisotropic Jerusalem-cross unit cell is employed as the basic coding element due to its polarization-dependent phase response. The isotropic random coding sequence is firstly designed to obtain diffusion scattering, and the anisotropic random coding sequence is subsequently realized by adding different periodic coding sequences to the original isotropic one along different directions. For demonstration, we designed and fabricated a flexible polarization-controllable diffusion metasurface (PCDM) with both chessboard diffusion and hedge diffusion under different polarizations. The specular scattering reduction performance of the anisotropic metasurface is better than the isotropic one because the scattered energies are redirected away from the specular reflection direction. For potential applications, the flexible PCDM wrapped around a cylinder structure is investigated and tested for polarization-controllable diffusion scattering. The numerical and experimental results coincide well, indicating anisotropic low scatterings with comparable performances. This paper provides an alternative approach for designing high-performance, flexible, low-scattering platforms.

Causal electric charge diffusion and balance functions in relativistic heavy-ion collisions

NASA Astrophysics Data System (ADS)

Kapusta, Joseph I.; Plumberg, Christopher

2018-01-01

We study the propagation and diffusion of electric charge fluctuations in high-energy heavy-ion collisions using the Cattaneo form for the dissipative part of the electric current. As opposed to the ordinary diffusion equation this form limits the speed at which charge can propagate. Including the noise term in the current, which arises uniquely from the fluctuation-dissipation theorem, we calculate the balance functions for charged hadrons in a simple 1+1-dimensional Bjorken hydrodynamical model. Limiting the speed of propagation of charge fluctuations increases the height and reduces the width of these balance functions when plotted versus rapidity. We also estimate the numerical value of the associated diffusion time constant from anti-de Sitter-space/conformal-field theory.

Multiple relaxations of the cluster surface diffusion in a homoepitaxial SrTiO3 layer

NASA Astrophysics Data System (ADS)

Woo, Chang-Su; Chu, Kanghyun; Song, Jong-Hyun; Yang, Chan-Ho

2018-03-01

We examine the surface diffusion process of adatomic clusters on a (001)-oriented SrTiO3 single crystal using reflection high energy electron diffraction (RHEED). We find that the recovery curve of the RHEED intensity acquired after a homoepitaxial half-layer growth can be accurately fit into a double exponential function, indicating the existence of two dominant relaxation mechanisms. The characteristic relaxation times at selected growth temperatures are investigated to determine the diffusion activation barriers of 0.67 eV and 0.91 eV, respectively. The Monte Carlo simulation of the cluster hopping model suggests that the decrease in the number of dimeric and trimeric clusters during surface diffusion is the origin of the observed relaxation phenomena.

Effect of Oblique Electromagnetic Ion Cyclotron Waves on Relativistic Electron Scattering: CRRES Based Calculation

NASA Technical Reports Server (NTRS)

Gamayunov, K. V.; Khazanov, G. V.

2007-01-01

We consider the effect of oblique EMIC waves on relativistic electron scattering in the outer radiation belt using simultaneous observations of plasma and wave parameters from CRRES. The main findings can be s ummarized as follows: 1. In 1comparison with field-aligned waves, int ermediate and highly oblique distributions decrease the range of pitc h-angles subject to diffusion, and reduce the local scattering rate b y an order of magnitude at pitch-angles where the principle absolute value of n = 1 resonances operate. Oblique waves allow the absolute va lue of n > 1 resonances to operate, extending the range of local pitc h-angle diffusion down to the loss cone, and increasing the diffusion at lower pitch angles by orders of magnitude; 2. The local diffusion coefficients derived from CRRES data are qualitatively similar to the local results obtained for prescribed plasma/wave parameters. Conseq uently, it is likely that the bounce-averaged diffusion coefficients, if estimated from concurrent data, will exhibit the dependencies similar to those we found for model calculations; 3. In comparison with f ield-aligned waves, intermediate and highly oblique waves decrease th e bounce-averaged scattering rate near the edge of the equatorial lo ss cone by orders of magnitude if the electron energy does not excee d a threshold (approximately equal to 2 - 5 MeV) depending on specified plasma and/or wave parameters; 4. For greater electron energies_ ob lique waves operating the absolute value of n > 1 resonances are more effective and provide the same bounce_averaged diffusion rate near the loss cone as fiel_aligned waves do.

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

NASA Astrophysics Data System (ADS)

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

2017-11-01

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

Heavy doping effects in high efficiency silicon solar cells

NASA Technical Reports Server (NTRS)

Lindholm, F. A.

1984-01-01

Several of the key parameters describing the heavily doped regions of silicon solar cells are examined. The experimentally determined energy gap narrowing and minority carrier diffusivity and mobility are key factors in the investigation.

Effects of high-energy particles on accretion flows onto a super massive black hole

NASA Astrophysics Data System (ADS)

Kimura, Shigeo

We study effects of high-energy particles on the accretion flow onto a supermassive black hole and luminosities of escaping particles such as protons, neutrons, gamma-rays, and neutrinos. We formulate a one-dimensional model of the two-component accretion flow consisting of thermal particles and high-energy particles, supposing that some fraction of viscous dissipation energy is converted to the acceleration of high-energy particles. The thermal component is governed by fluid dynamics while the high-energy particles obey the moment equations of the diffusion-convection equation. By solving the time evolution of these equations, we obtain advection dominated flows as steady state solutions. Effects of the high-energy particles on the flow structure turn out to be very small because the compressional heating is so effective that the thermal component always provides the major part of the pressure. We calculate luminosities of escaping particles for these steady solutions. For a broad range of mass accretion rates, escaping particles can extract the energy about one-thousandth of the accretion energy. We also discuss some implications on relativistic jet production by escaping particles.

High power densities from high-temperature material interactions. [in thermionic energy conversion and metallic fluid heat pipes

NASA Technical Reports Server (NTRS)

Morris, J. F.

1981-01-01

Thermionic energy conversion (TEC) and metallic-fluid heat pipes (MFHPs), offering unique advantages in terrestrial and space energy processing by virtue of operating on working-fluid vaporization/condensation cycles that accept great thermal power densities at high temperatures, share complex materials problems. Simplified equations are presented that verify and solve such problems, suggesting the possibility of cost-effective applications in the near term for TEC and MFHP devices. Among the problems discussed are: the limitation of alkali-metal corrosion, protection against hot external gases, external and internal vaporization, interfacial reactions and diffusion, expansion coefficient matching, and creep deformation.

Theory and Simulation of Self- and Mutual-Diffusion of Carrier Density and Temperature in Semiconductor Lasers

NASA Technical Reports Server (NTRS)

Li, Jian-Zhong; Cheung, Samson H.; Ning, C. Z.

2001-01-01

Carrier diffusion and thermal conduction play a fundamental role in the operation of high-power, broad-area semiconductor lasers. Restricted geometry, high pumping level and dynamic instability lead to inhomogeneous spatial distribution of plasma density, temperature, as well as light field, due to strong light-matter interaction. Thus, modeling and simulation of such optoelectronic devices rely on detailed descriptions of carrier dynamics and energy transport in the system. A self-consistent description of lasing and heating in large-aperture, inhomogeneous edge- or surface-emitting lasers (VCSELs) require coupled diffusion equations for carrier density and temperature. In this paper, we derive such equations from the Boltzmann transport equation for the carrier distributions. The derived self- and mutual-diffusion coefficients are in general nonlinear functions of carrier density and temperature including many-body interactions. We study the effects of many-body interactions on these coefficients, as well as the nonlinearity of these coefficients for large-area VCSELs. The effects of mutual diffusions on carrier and temperature distributions in gain-guided VCSELs will be also presented.

Transition metal impurities in the solid electrolyte LLZO (Li7La3Zr2O12) : Transport rates and their impact on Li-ion mobility

NASA Astrophysics Data System (ADS)

Yang, Sheng; Siegel, Donald

LLZO has many properties of an ideal solid electrolyte in lithium-ion batteries since it could enable the use of high voltage electrodes and hence enhance the energy density of lithium ion batteries. With supervalent cation doping such as Al3+, Ga3+ on the Li-site, the room temperature ionic conductivity of the cubic LLZO can accomplish high ionic conductivity up to 1mS/cm. However, some experiments suggest that mutual diffusion layers were formed between LLZO and cathode where transition metal (TM) diffused into LLZO, which could possibly lead to large interfacial resistance. In this study, we quantified the performance of LLZO after doping with cobalt, manganese, iron and nickel. In particular, we used molecular dynamics simulations with empirical Morse-type potentials to investigate the TM transport rates and their impact on Li-ion mobility. Our work indicates that TM impurities diffuse slower than Li-ion and they will result in a decrease in the Li-ion mobility by blocking Li-ion pathways. Our work shines light on the origin of interfacial resistance between LLZO and different cathodes. This work was supported by U.S. Department Energy's U.S.- China Clean Energy Research Center Clean Vehicles Consortium (CERC CVC), Grant No. DE-PI0000012.

Exciton delocalization incorporated drift-diffusion model for bulk-heterojunction organic solar cells

NASA Astrophysics Data System (ADS)

Wang, Zi Shuai; Sha, Wei E. I.; Choy, Wallace C. H.

2016-12-01

Modeling the charge-generation process is highly important to understand device physics and optimize power conversion efficiency of bulk-heterojunction organic solar cells (OSCs). Free carriers are generated by both ultrafast exciton delocalization and slow exciton diffusion and dissociation at the heterojunction interface. In this work, we developed a systematic numerical simulation to describe the charge-generation process by a modified drift-diffusion model. The transport, recombination, and collection of free carriers are incorporated to fully capture the device response. The theoretical results match well with the state-of-the-art high-performance organic solar cells. It is demonstrated that the increase of exciton delocalization ratio reduces the energy loss in the exciton diffusion-dissociation process, and thus, significantly improves the device efficiency, especially for the short-circuit current. By changing the exciton delocalization ratio, OSC performances are comprehensively investigated under the conditions of short-circuit and open-circuit. Particularly, bulk recombination dependent fill factor saturation is unveiled and understood. As a fundamental electrical analysis of the delocalization mechanism, our work is important to understand and optimize the high-performance OSCs.

From elemental tellurium to Ge2Sb2Te5 melts: High temperature dynamic and relaxation properties in relationship with the possible fragile to strong transition

NASA Astrophysics Data System (ADS)

Flores-Ruiz, H.; Micoulaut, M.

2018-01-01

We investigate the dynamic properties of Ge-Sb-Te phase change melts using first principles molecular dynamics with a special emphasis on the effect of tellurium composition on melt dynamics. From structural models and trajectories established previously [H. Flores-Ruiz et al., Phys. Rev. B 92, 134205 (2015)], we calculate the diffusion coefficients for the different species, the activation energies for diffusion, the Van Hove correlation, and the intermediate scattering functions able to substantiate the dynamics and relaxation behavior of the liquids as a function of temperature and composition that is also compared to experiment whenever possible. We find that the diffusion is mostly Arrhenius-like and that the addition of Ge/Sb atoms leads to a global decrease of the jump probability and to an increase in activated dynamics for diffusion. Relaxation behavior is analyzed and used in order to evaluate the possibility of a fragile to strong transition that is evidenced from the calculated high fragility (M = 129) of Ge2Sb2Te5 at high temperatures.

High Energy-Density Electrodes for Alkali-Metal Battery Systems

DTIC Science & Technology

1977-11-29

characteristics of real battery systems. In our laboratory, techniques for preparing well-characterized inter - calated Li TaS., and Na TaS. have been...to measure the variation of the chemical potential and diffusivity of sodium with composition x in Na TaSa where x varies from 0 to 1, 0, The...measure the chemical potential and diffusivity ■ Na (s)/Na (propylene carbonate)/Na TaSa (A) of sodium in Na TaSa . x Experimental Tantalum

On the resilience of helical magnetic fields to turbulent diffusion and the astrophysical implications

NASA Astrophysics Data System (ADS)

Blackman, Eric G.; Subramanian, Kandaswamy

2013-02-01

The extent to which large-scale magnetic fields are susceptible to turbulent diffusion is important for interpreting the need for in situ large-scale dynamos in astrophysics and for observationally inferring field strengths compared to kinetic energy. By solving coupled evolution equations for magnetic energy and magnetic helicity in a system initialized with isotropic turbulence and an arbitrarily helical large-scale field, we quantify the decay rate of the latter for a bounded or periodic system. The magnetic energy associated with the non-helical large-scale field decays at least as fast as the kinematically estimated turbulent diffusion rate, but the decay rate of the helical part depends on whether the ratio of its magnetic energy to the turbulent kinetic energy exceeds a critical value given by M1, c = (k1/k2)2, where k1 and k2 are the wavenumbers of the large and forcing scales. Turbulently diffusing helical fields to small scales while conserving magnetic helicity requires a rapid increase in total magnetic energy. As such, only when the helical field is subcritical can it so diffuse. When supercritical, it decays slowly, at a rate determined by microphysical dissipation even in the presence of macroscopic turbulence. In effect, turbulent diffusion of such a large-scale helical field produces small-scale helicity whose amplification abates further turbulent diffusion. Two curious implications are that (1) standard arguments supporting the need for in situ large-scale dynamos based on the otherwise rapid turbulent diffusion of large-scale fields require re-thinking since only the large-scale non-helical field is so diffused in a closed system. Boundary terms could however provide potential pathways for rapid change of the large-scale helical field. (2) Since M1, c ≪ 1 for k1 ≪ k2, the presence of long-lived ordered large-scale helical fields as in extragalactic jets do not guarantee that the magnetic field dominates the kinetic energy.

Enhanced energy harvesting by concentration gradient-driven ion transport in SBA-15 mesoporous silica thin films.

PubMed

Hwang, Junho; Kataoka, Sho; Endo, Akira; Daiguji, Hirofumi

2016-09-21

Nanofluidic energy harvesting systems have attracted interest in the field of battery application, particularly for miniaturized electrical devices, because they possess excellent energy conversion capability for their size. In this study, a mesoporous silica (MPS)-based nanofluidic energy harvesting system was fabricated and selective ion transport in mesopores as a function of the salt gradient was investigated. Aqueous solutions with three different kinds of monovalent electrolytes-KCl, NaCl, and LiCl-with different diffusion coefficients (D + ) were considered. The highest power density was 3.90 W m -2 for KCl, followed by 2.39 W m -2 for NaCl and 1.29 W m -2 for LiCl. Furthermore, the dependency of power density on the type of cation employed indicates that the harvested energy increases as the cation mobility increases, particularly at high concentrations. This cation-specific dependency suggests that the maximum power density increases by increasing the diffusion coefficient ratio of cations to anions, making this ratio a critical parameter in enhancing the performance of nanofluidic energy harvesting systems with extremely small pores ranging from 2 to 3 nm.

Migration kinetics and mechanisms of plasticizers, stabilizers at interfaces of NEPE propellant/HTPB liner/EDPM insulation.

PubMed

Huang, Zhi-ping; Nie, Hai-ying; Zhang, Yuan-yuan; Tan, Li-min; Yin, Hua-li; Ma, Xin-gang

2012-08-30

Migration appeared in the interfaces of nitrate ester plasticized polyether (NEPE) based propellant/hydroxyl-terminated polybutadiene (HTPB) based liner/ethylene propylene terpolymer (EPDM) based insulation was studied by aging at different temperatures. The migration components were extracted with solvent and determined by high performance liquid chromatography (HPLC). The migration occurred within 1mm to the interfaces, and the apparent migration activation energy (Ea) of nitroglycerin (NG), 1,2,4-butanetriol trinitrate (BTTN) and a kind of aniline stabilizer AD in propellant, liner and insulation was calculated respectively on the basis of HPLC data. The Ea values were among 15 and 50 kJ/mol, which were much less than chemical energy, and almost the same as hydrogen bond energy. The average diffusion coefficients were in the range of 10(-19)m(2)s(-1) to 10(-16)m(2)s(-1). It seemed the faster the migration rates, the smaller the apparent migration activation energy, the larger the diffusion coefficient and the less the amount of migration. It could be explained that the migration rate and energy were affected by the molecular volume of a mobile component and its diffusion property, and the amount of migration was resulted from the molecular polarity comparability of a mobile component to the based material. Copyright © 2012 Elsevier B.V. All rights reserved.

Evaluation of the cosmic-ray induced background in coded aperture high energy gamma-ray telescopes

NASA Technical Reports Server (NTRS)

Owens, Alan; Barbier, Loius M.; Frye, Glenn M.; Jenkins, Thomas L.

1991-01-01

While the application of coded-aperture techniques to high-energy gamma-ray astronomy offers potential arc-second angular resolution, concerns were raised about the level of secondary radiation produced in a thick high-z mask. A series of Monte-Carlo calculations are conducted to evaluate and quantify the cosmic-ray induced neutral particle background produced in a coded-aperture mask. It is shown that this component may be neglected, being at least a factor of 50 lower in intensity than the cosmic diffuse gamma-rays.

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

Moorhouse, Saul J.; Wu, Yue; O’Hare, Dermot, E-mail: dermot.ohare@chem.ox.ac.uk

A newly developed in situ monochromatic high-energy X-ray diffraction setup was used to investigate the synthesis of MOFs using cation-impregnated polymer resin beads as a ion source. The Co–NDC–DMF (NDC=2,6-naphthalenedicarboxylate; DMF=dimethylformamide) system was investigated, a system which is known to produce at least three distinct frameworks. It was found that the resin-assisted synthesis results in the preferential formation of a topology previously impossible to synthesise in bulk, while the comparable nitrate-salt synthesis appeared to form an alternative phases. It was also found that the resin-assisted synthesis is highly diffusion-controlled. - Graphical abstract: In situ monochromatic high-energy X-ray diffraction study ofmore » a MOF synthesis. - Highlights: • Resin-assisted solvothermal MOF synthesis was studied using in situ diffraction. • Full kinetics of reaction can be obtained from in situ data. • Kinetics show that this resin-assisted synthesis is diffusion controlled. • Resin-assisted synthesis enables the production of an alternative bulk phase.« less

Energetic Particles from Outside our Solar System Increase Artist Concept

NASA Image and Video Library

2011-12-16

This artist concept shows NASA Voyager 1 spacecraft in a new region at the edge of our solar system where the amount of high-energy particles diffusing into our solar system from outside has increased.

Quantum fluctuations increase the self-diffusive motion of para-hydrogen in narrow carbon nanotubes.

PubMed

Kowalczyk, Piotr; Gauden, Piotr A; Terzyk, Artur P; Furmaniak, Sylwester

2011-05-28

Quantum fluctuations significantly increase the self-diffusive motion of para-hydrogen adsorbed in narrow carbon nanotubes at 30 K comparing to its classical counterpart. Rigorous Feynman's path integral calculations reveal that self-diffusive motion of para-hydrogen in a narrow (6,6) carbon nanotube at 30 K and pore densities below ∼29 mmol cm(-3) is one order of magnitude faster than the classical counterpart. We find that the zero-point energy and tunneling significantly smoothed out the free energy landscape of para-hydrogen molecules adsorbed in a narrow (6,6) carbon nanotube. This promotes a delocalization of the confined para-hydrogen at 30 K (i.e., population of unclassical paths due to quantum effects). Contrary the self-diffusive motion of classical para-hydrogen molecules in a narrow (6,6) carbon nanotube at 30 K is very slow. This is because classical para-hydrogen molecules undergo highly correlated movement when their collision diameter approached the carbon nanotube size (i.e., anomalous diffusion in quasi-one dimensional pores). On the basis of current results we predict that narrow single-walled carbon nanotubes are promising nanoporous molecular sieves being able to separate para-hydrogen molecules from mixtures of classical particles at cryogenic temperatures. This journal is © the Owner Societies 2011

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

Jiang, Hao; Materials Science Program, University of Wisconsin, Madison, Wisconsin 53706; Stewart, Derek A., E-mail: derek.stewart@hgst.com

Metal oxide resistive memory devices based on Ta{sub 2}O{sub 5} have demonstrated high switching speed, long endurance, and low set voltage. However, the physical origin of this improved performance is still unclear. Ta{sub 2}O{sub 5} is an important archetype of a class of materials that possess an adaptive crystal structure that can respond easily to the presence of defects. Using first principles nudged elastic band calculations, we show that this adaptive crystal structure leads to low energy barriers for in-plane diffusion of oxygen vacancies in λ phase Ta{sub 2}O{sub 5}. Identified diffusion paths are associated with collective motion of neighboringmore » atoms. The overall vacancy diffusion is anisotropic with higher diffusion barriers found for oxygen vacancy movement between Ta-O planes. Coupled with the fact that oxygen vacancy formation energy in Ta{sub 2}O{sub 5} is relatively small, our calculated low diffusion barriers can help explain the low set voltage in Ta{sub 2}O{sub 5} based resistive memory devices. Our work shows that other oxides with adaptive crystal structures could serve as potential candidates for resistive random access memory devices. We also discuss some general characteristics for ideal resistive RAM oxides that could be used in future computational material searches.« less

Limits on diffuse fluxes of high energy extraterrestrial neutrinos with the AMANDA-B10 detector

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

Ahrens, J.; Bai, X.; Barwick, S.W.

2003-03-11

Data from the AMANDA-B10 detector taken during the austral winter of 1997 have been searched for a diffuse flux of high energy extraterrestrial muon-neutrinos, as predicted from, e.g., the sum of all active galaxies in the universe. This search yielded no excess events above those expected from the background atmospheric neutrinos, leading to upper limits on the extraterrestrial neutrino flux. For an assumed E{sup -2} spectrum, a 90 percent classical confidence level upper limit has been placed at a level E{sup 2} Phi(E) = 8.4 x 10{sup -7} GeV cm{sup -2} s{sup -1}1 sr{sup -1} (for a predominant neutrino energymore » range 6-1000 TeV) which is the most restrictive bound placed by any neutrino detector. When specific predicted spectral forms are considered, it is found that some are excluded.« less

Anatomy of particle diffusion

NASA Astrophysics Data System (ADS)

Bringuier, E.

2009-11-01

The paper analyses particle diffusion from a thermodynamic standpoint. The main goal of the paper is to highlight the conceptual connection between particle diffusion, which belongs to non-equilibrium statistical physics, and mechanics, which deals with particle motion, at the level of third-year university courses. We start out from the fact that, near equilibrium, particle transport should occur down the gradient of the chemical potential. This yields Fick's law with two additional advantages. First, splitting the chemical potential into 'mechanical' and 'chemical' contributions shows how transport and mechanics are linked through the diffusivity-mobility relationship. Second, splitting the chemical potential into entropic and energetic contributions discloses the respective roles of entropy maximization and energy minimization in driving diffusion. The paper addresses first unary diffusion, where there is only one mobile species in an immobile medium, and next turns to binary diffusion, where two species are mobile with respect to each other in a fluid medium. The interrelationship between unary and binary diffusivities is brought out and it is shown how binary diffusion reduces to unary diffusion in the limit of high dilution of one species amidst the other one. Self- and mutual diffusion are considered and contrasted within the thermodynamic framework; self-diffusion is a time-dependent manifestation of the Gibbs paradox of mixing.

A Data-Gathering Scheme with Joint Routing and Compressive Sensing Based on Modified Diffusion Wavelets in Wireless Sensor Networks.

PubMed

Gu, Xiangping; Zhou, Xiaofeng; Sun, Yanjing

2018-02-28

Compressive sensing (CS)-based data gathering is a promising method to reduce energy consumption in wireless sensor networks (WSNs). Traditional CS-based data-gathering approaches require a large number of sensor nodes to participate in each CS measurement task, resulting in high energy consumption, and do not guarantee load balance. In this paper, we propose a sparser analysis that depends on modified diffusion wavelets, which exploit sensor readings' spatial correlation in WSNs. In particular, a novel data-gathering scheme with joint routing and CS is presented. A modified ant colony algorithm is adopted, where next hop node selection takes a node's residual energy and path length into consideration simultaneously. Moreover, in order to speed up the coverage rate and avoid the local optimal of the algorithm, an improved pheromone impact factor is put forward. More importantly, theoretical proof is given that the equivalent sensing matrix generated can satisfy the restricted isometric property (RIP). The simulation results demonstrate that the modified diffusion wavelets' sparsity affects the sensor signal and has better reconstruction performance than DFT. Furthermore, our data gathering with joint routing and CS can dramatically reduce the energy consumption of WSNs, balance the load, and prolong the network lifetime in comparison to state-of-the-art CS-based methods.

In Situ Three-Dimensional Reciprocal-Space Mapping of Diffuse Scattering Intensity Distribution and Data Analysis for Precursor Phenomenon in Shape-Memory Alloy

NASA Astrophysics Data System (ADS)

Cheng, Tian-Le; Ma, Fengde D.; Zhou, Jie E.; Jennings, Guy; Ren, Yang; Jin, Yongmei M.; Wang, Yu U.

2012-01-01

Diffuse scattering contains rich information on various structural disorders, thus providing a useful means to study the nanoscale structural deviations from the average crystal structures determined by Bragg peak analysis. Extraction of maximal information from diffuse scattering requires concerted efforts in high-quality three-dimensional (3D) data measurement, quantitative data analysis and visualization, theoretical interpretation, and computer simulations. Such an endeavor is undertaken to study the correlated dynamic atomic position fluctuations caused by thermal vibrations (phonons) in precursor state of shape-memory alloys. High-quality 3D diffuse scattering intensity data around representative Bragg peaks are collected by using in situ high-energy synchrotron x-ray diffraction and two-dimensional digital x-ray detector (image plate). Computational algorithms and codes are developed to construct the 3D reciprocal-space map of diffuse scattering intensity distribution from the measured data, which are further visualized and quantitatively analyzed to reveal in situ physical behaviors. Diffuse scattering intensity distribution is explicitly formulated in terms of atomic position fluctuations to interpret the experimental observations and identify the most relevant physical mechanisms, which help set up reduced structural models with minimal parameters to be efficiently determined by computer simulations. Such combined procedures are demonstrated by a study of phonon softening phenomenon in precursor state and premartensitic transformation of Ni-Mn-Ga shape-memory alloy.

The Origin Of Most Cosmic Rays: The Acceleration By E(parallel)

NASA Astrophysics Data System (ADS)

Colgate, Stirling A.; Li, H.

2008-03-01

We suggest a universal view of the origin of almost all cosmic rays. We propose that nearly every accelerated CRs was initially part of the parallel current that maintains most all force-free, twisted magnetic fields. We point out the greatest fraction of the free energy of magnetic fields in the universe likely resides in force-free fields as opposed to force-bounded ones, because the velocity of twisting, the ponder motive force, is small compared to local Alven speed. We suggest that these helical fields and the particles that they accelerate are distributed nearly uniformly and consequently are near space-filling with some notable exceptions. Charged particles are accelerated by the E( parallel to the magnetic field B) produced by the dissipation of the free energy of these fields by the progressive diffusive loss of "run-away" accelerated current-carrying charged particles from the "core" of the helical fields. Such diffusive loss is first identified as reconnection, but instead potentiates a much larger irreversible loss of highly accelerated anisotropic run-away current carrier particles. We suggest, as in fusion confinement experiments, that there exists a universal, highly robust, diffusion coefficient, D, resulting in D 1% of Bohm diffusion, as has been found in all confinement experiments, possibly driven by drift waves and, or collision-less, tearing modes. The consequential current carrier loss along the resulting tangled field lines is sufficient to account for the energy, number and spectrum of nearly all CR acceleration, both galactic as well as extra galactic. The spectrum is determined by a loss fraction dn/n -dE/E where dn D E-3/2 resulting in dn/dE = E/E0-2.5 up to 1022 ev. Only mass accretion onto SMBHs can supply the energy necessary, 1060 ergs, to fill the IGM with a CR spectrum of Γ 2.6. (Supported by the DOE)

Nonlinear optical susceptibilities in the diffusion modified AlxGa1-xN/GaN single quantum well

NASA Astrophysics Data System (ADS)

Das, T.; Panda, S.; Panda, B. K.

2018-05-01

Under thermal treatment of the post growth AlGaN/GaN single quantum well, the diffusion of Al and Ga atoms across the interface is expected to form the diffusion modified quantum well with diffusion length as a quantitative parameter for diffusion. The modification of confining potential and position-dependent effective mass in the quantum well due to diffusion is calculated taking the Fick's law. The built-in electric field which arises from spontaneous and piezoelectric polarizations in the wurtzite structure is included in the effective mass equation. The electronic states are calculated from the effective mass equation using the finite difference method for several diffusion lengths. Since the effective well width decreases with increasing diffusion length, the energy levels increase with it. The intersubband energy spacing in the conduction band decreases with diffusion length due to built-in electric field and reduction of effective well width. The linear susceptibility for first-order and the nonlinear second-order and third-order susceptibilities are calculated using the compact density matrix approach taking only two levels. The calculated susceptibilities are red shifted with increase in diffusion lengths due to decrease in intersubband energy spacing.

Synthesis and characterization of RuO(2)/poly(3,4-ethylenedioxythiophene) composite nanotubes for supercapacitors.

PubMed

Liu, Ran; Duay, Jonathon; Lane, Timothy; Bok Lee, Sang

2010-05-07

We report the synthesis of composite RuO(2)/poly(3,4-ethylenedioxythiophene) (PEDOT) nanotubes with high specific capacitance and fast charging/discharging capability as well as their potential application as electrode materials for a high-energy and high-power supercapacitor. RuO(2)/PEDOT nanotubes were synthesized in a porous alumina membrane by a step-wise electrochemical deposition method, and their structures were characterized using electron microscopy. Cyclic voltammetry was used to qualitatively characterize the capacitive properties of the composite RuO(2)/PEDOT nanotubes. Their specific capacitance, energy density and power density were evaluated by galvanostatic charge/discharge cycles at various current densities. The pseudocapacitance behavior of these composite nanotubes originates from ion diffusion during the simultaneous and parallel redox processes of RuO(2) and PEDOT. We show that the energy density (specific capacitance) of PEDOT nanotubes can be remarkably enhanced by electrodepositing RuO(2) into their porous walls and onto their rough internal surfaces. The flexible PEDOT prevents the RuO(2) from breaking and detaching from the current collector while the rigid RuO(2) keeps the PEDOT nanotubes from collapsing and aggregating. The composite RuO(2)/PEDOT nanotube can reach a high power density of 20 kW kg(-1) while maintaining 80% energy density (28 Wh kg(-1)) of its maximum value. This high power capability is attributed to the fast charge/discharge of nanotubular structures: hollow nanotubes allow counter-ions to readily penetrate into the composite material and access their internal surfaces, while a thin wall provides a short diffusion distance to facilitate ion transport. The high energy density originates from the RuO(2), which can store high electrical/electrochemical energy intrinsically. The high specific capacitance (1217 F g(-1)) which is contributed by the RuO(2) in the composite RuO(2)/PEDOT nanotube is realized because of the high specific surface area of the nanotubular structures. Such PEDOT/RuO(2) composite nanotube materials are an ideal candidate for the development of high-energy and high-power supercapacitors.

Impact of aerosols on solar energy production - Scenarios from the Sahel Zone

NASA Astrophysics Data System (ADS)

Neher, Ina; Meilinger, Stefanie; Crewell, Susanne

2017-04-01

Solar energy is one option to serve the rising global energy demand with low environmental impact. Building an energy system with a considerable share of solar power requires long-term investment and a careful investigation of potential sites. Therefore, understanding the impacts from varying regionally and locally determined meteorological conditions on solar energy production will influence energy yield projections. Aerosols reduce global solar radiation due to absorption and scattering and therewith solar energy yields. Depending on aerosol size distribution they reduce the direct component of the solar radiation and modify the direction of the diffuse component compared to standard atmospheric conditions without aerosols. The aerosol size distribution and composition in the atmosphere is highly variable due to meteorological and land surface conditions. A quantitative assessment of aerosol effects on solar power yields and its relation to land use change is of particular interest for developing countries countries when analyzing the potential of local power production. This study aims to identify the effect of atmospheric aerosols in three different land use regimes, namely desert, urban/polluted and maritime on the tilted plane of photovoltaic energy modules. Here we focus on the Sahel zone, i.e. Niamey, Niger (13.5 N;2.1 E), located at the edge of the Sahara where also detailed measurements of the atmospheric state are available over the year 2006. Guided by observations a model chain is used to determine power yields. The atmospheric aerosol composition will be defined by using the Optical Properties of Aerosols and Clouds (OPAC) library. Direct and diffuse radiation (up- and downward component) are then calculated by the radiative transfer model libRadtran which allows to calculate the diffuse component of the radiance from different azimuth and zenith angles. Then the diffuse radiance will be analytically transformed to an east, south and west facing module with different tilting angles (between 0° and 45°) from each direction and compared to the tilted diffuse radiation derived by the Perez-model (Loutzenhiser et al. 2007) which is widely used in the photovoltaic community. This will allow an assessment how well standard approaches work in tropical region under various aerosol conditions including strong dust outbreaks from the Sahara. This presentation will introduce the modeling chain to assess solar power yields for different photovoltaic modules in the Sahel zone and address their relative dependence on aerosol conditions.

Binding and Diffusion of Lithium in Graphite: Quantum Monte Carlo Benchmarks and Validation of van der Waals Density Functional Methods

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

Ganesh, P.; Kim, Jeongnim; Park, Changwon

2014-11-03

In highly accurate diffusion quantum Monte Carlo (QMC) studies of the adsorption and diffusion of atomic lithium in AA-stacked graphite are compared with van der Waals-including density functional theory (DFT) calculations. Predicted QMC lattice constants for pure AA graphite agree with experiment. Pure AA-stacked graphite is shown to challenge many van der Waals methods even when they are accurate for conventional AB graphite. Moreover, the highest overall DFT accuracy, considering pure AA-stacked graphite as well as lithium binding and diffusion, is obtained by the self-consistent van der Waals functional vdW-DF2, although errors in binding energies remain. Empirical approaches based onmore » point charges such as DFT-D are inaccurate unless the local charge transfer is assessed. Our results demonstrate that the lithium carbon system requires a simultaneous highly accurate description of both charge transfer and van der Waals interactions, favoring self-consistent approaches.« less

Competing quantum effects in the free energy profiles and diffusion rates of hydrogen and deuterium molecules through clathrate hydrates.

PubMed

Cendagorta, Joseph R; Powers, Anna; Hele, Timothy J H; Marsalek, Ondrej; Bačić, Zlatko; Tuckerman, Mark E

2016-11-30

Clathrate hydrates hold considerable promise as safe and economical materials for hydrogen storage. Here we present a quantum mechanical study of H 2 and D 2 diffusion through a hexagonal face shared by two large cages of clathrate hydrates over a wide range of temperatures. Path integral molecular dynamics simulations are used to compute the free-energy profiles for the diffusion of H 2 and D 2 as a function of temperature. Ring polymer molecular dynamics rate theory, incorporating both exact quantum statistics and approximate quantum dynamical effects, is utilized in the calculations of the H 2 and D 2 diffusion rates in a broad temperature interval. We find that the shape of the quantum free-energy profiles and their height relative to the classical free energy barriers at a given temperature, as well as the rate of diffusion, are strongly affected by competing quantum effects: above 25 K, zero-point energy (ZPE) perpendicular to the reaction path for diffusion between cavities decreases the quantum rate compared to the classical rate, whereas at lower temperatures tunneling outcompetes the ZPE and as a result the quantum rate is greater than the classical rate.

Germanium diffusion with vapor-phase GeAs and oxygen co-incorporation in GaAs

NASA Astrophysics Data System (ADS)

Wang, Wei-Fu; Cheng, Kai-Yuan; Hsieh, Kuang-Chien

2018-01-01

Vapor-phase germanium diffusion has been demonstrated in Zn-doped and semi-insulating GaAs in sealed ampoules with GeAs powders and excess arsenic. Secondary-ion-mass spectroscopy (SIMS) profiles indicate the presence of unintentional co-incorporation of oxygen in high densities (>1017/cm3) along with diffused germanium donors whose concentration (>>1018/cm3) determined by electro-chemical capacitance-voltage (ECV) profiler shows significant compensation near the surface. The source of oxygen mainly originates from the GeAs powder which contains Ge-O surface oxides. Variable-temperature photoluminescence (PL) shows that in GeAs-diffused samples, a broad peak ranging from 0.86-1.38 eV with the peak position around 1.1 eV predominates at low temperatures while the near band-edge luminescence quenches. The broad band is attributed to the GeGa-VGa self-activated (SA) centers possibly associated with nearby oxygen-related defect complex, and its luminescence persists up to 400 K. The configurational-coordinate modeling finds that the SA defect complex has a thermal activation energy of 150-180 meV and a vibrational energy 26.8 meV. The presence of oxygen does not much affect the SA emission intensity but may have influenced the peak position, vibration frequency and activation energy as compared to other common donor-VGa defects in GaAs.

Search for a diffuse flux of astrophysical muon neutrinos with the IceCube 40-string detector

NASA Astrophysics Data System (ADS)

Abbasi, R.; Abdou, Y.; Abu-Zayyad, T.; Adams, J.; Aguilar, J. A.; Ahlers, M.; Altmann, D.; Andeen, K.; Auffenberg, J.; Bai, X.; Baker, M.; Barwick, S. W.; Bay, R.; Bazo Alba, J. L.; Beattie, K.; Beatty, J. J.; Bechet, S.; Becker, J. K.; Becker, K.-H.; Benabderrahmane, M. L.; Benzvi, S.; Berdermann, J.; Berghaus, P.; Berley, D.; Bernardini, E.; Bertrand, D.; Besson, D. Z.; Bindig, D.; Bissok, M.; Blaufuss, E.; Blumenthal, J.; Boersma, D. J.; Bohm, C.; Bose, D.; Böser, S.; Botner, O.; Brown, A. M.; Buitink, S.; Caballero-Mora, K. S.; Carson, M.; Chirkin, D.; Christy, B.; Clem, J.; Clevermann, F.; Cohen, S.; Colnard, C.; Cowen, D. F.; D'Agostino, M. V.; Danninger, M.; Daughhetee, J.; Davis, J. C.; de Clercq, C.; Demirörs, L.; Denger, T.; Depaepe, O.; Descamps, F.; Desiati, P.; de Vries-Uiterweerd, G.; Deyoung, T.; Díaz-Vélez, J. C.; Dierckxsens, M.; Dreyer, J.; Dumm, J. P.; Ehrlich, R.; Eisch, J.; Ellsworth, R. W.; Engdegård, O.; Euler, S.; Evenson, P. A.; Fadiran, O.; Fazely, A. R.; Fedynitch, A.; Feintzeig, J.; Feusels, T.; Filimonov, K.; Finley, C.; Fischer-Wasels, T.; Foerster, M. M.; Fox, B. D.; Franckowiak, A.; Franke, R.; Gaisser, T. K.; Gallagher, J.; Gerhardt, L.; Gladstone, L.; Glüsenkamp, T.; Goldschmidt, A.; Goodman, J. A.; Gora, D.; Grant, D.; Griesel, T.; Groß, A.; Grullon, S.; Gurtner, M.; Ha, C.; Hajismail, A.; Hallgren, A.; Halzen, F.; Han, K.; Hanson, K.; Heinen, D.; Helbing, K.; Herquet, P.; Hickford, S.; Hill, G. C.; Hoffman, K. D.; Homeier, A.; Hoshina, K.; Hubert, D.; Huelsnitz, W.; Hülß, J.-P.; Hulth, P. O.; Hultqvist, K.; Hussain, S.; Ishihara, A.; Jacobsen, J.; Japaridze, G. S.; Johansson, H.; Joseph, J. M.; Kampert, K.-H.; Kappes, A.; Karg, T.; Karle, A.; Kenny, P.; Kiryluk, J.; Kislat, F.; Klein, S. R.; Köhne, J.-H.; Kohnen, G.; Kolanoski, H.; Köpke, L.; Kopper, S.; Koskinen, D. J.; Kowalski, M.; Kowarik, T.; Krasberg, M.; Krings, T.; Kroll, G.; Kurahashi, N.; Kuwabara, T.; Labare, M.; Lafebre, S.; Laihem, K.; Landsman, H.; Larson, M. J.; Lauer, R.; Lünemann, J.; Madsen, J.; Majumdar, P.; Marotta, A.; Maruyama, R.; Mase, K.; Matis, H. S.; Meagher, K.; Merck, M.; Mészáros, P.; Meures, T.; Middell, E.; Milke, N.; Miller, J.; Montaruli, T.; Morse, R.; Movit, S. M.; Nahnhauer, R.; Nam, J. W.; Naumann, U.; Nießen, P.; Nygren, D. R.; Odrowski, S.; Olivas, A.; Olivo, M.; O'Murchadha, A.; Ono, M.; Panknin, S.; Paul, L.; Pérez de Los Heros, C.; Petrovic, J.; Piegsa, A.; Pieloth, D.; Porrata, R.; Posselt, J.; Price, P. B.; Przybylski, G. T.; Rawlins, K.; Redl, P.; Resconi, E.; Rhode, W.; Ribordy, M.; Rizzo, A.; Rodrigues, J. P.; Roth, P.; Rothmaier, F.; Rott, C.; Ruhe, T.; Rutledge, D.; Ruzybayev, B.; Ryckbosch, D.; Sander, H.-G.; Santander, M.; Sarkar, S.; Schatto, K.; Schmidt, T.; Schönwald, A.; Schukraft, A.; Schultes, A.; Schulz, O.; Schunck, M.; Seckel, D.; Semburg, B.; Seo, S. H.; Sestayo, Y.; Seunarine, S.; Silvestri, A.; Slipak, A.; Spiczak, G. M.; Spiering, C.; Stamatikos, M.; Stanev, T.; Stephens, G.; Stezelberger, T.; Stokstad, R. G.; Stössl, A.; Stoyanov, S.; Strahler, E. A.; Straszheim, T.; Stür, M.; Sullivan, G. W.; Swillens, Q.; Taavola, H.; Taboada, I.; Tamburro, A.; Tepe, A.; Ter-Antonyan, S.; Tilav, S.; Toale, P. A.; Toscano, S.; Tosi, D.; Turčan, D.; van Eijndhoven, N.; Vandenbroucke, J.; van Overloop, A.; van Santen, J.; Vehring, M.; Voge, M.; Walck, C.; Waldenmaier, T.; Wallraff, M.; Walter, M.; Weaver, Ch.; Wendt, C.; Westerhoff, S.; Whitehorn, N.; Wiebe, K.; Wiebusch, C. H.; Williams, D. R.; Wischnewski, R.; Wissing, H.; Wolf, M.; Wood, T. R.; Woschnagg, K.; Xu, C.; Xu, X. W.; Yodh, G.; Yoshida, S.; Zarzhitsky, P.; Zoll, M.

2011-10-01

The IceCube Neutrino Observatory is a 1km3 detector currently taking data at the South Pole. One of the main strategies used to look for astrophysical neutrinos with IceCube is the search for a diffuse flux of high-energy neutrinos from unresolved sources. A hard energy spectrum of neutrinos from isotropically distributed astrophysical sources could manifest itself as a detectable signal that may be differentiated from the atmospheric neutrino background by spectral measurement. This analysis uses data from the IceCube detector collected in its half completed configuration which operated between April 2008 and May 2009 to search for a diffuse flux of astrophysical muon neutrinos. A total of 12 877 upward-going candidate neutrino events have been selected for this analysis. No evidence for a diffuse flux of astrophysical muon neutrinos was found in the data set leading to a 90% C.L. upper limit on the normalization of an E-2 astrophysical νμ flux of 8.9×10-9GeVcm-2s-1sr-1. The analysis is sensitive in the energy range between 35 TeV and 7 PeV. The 12 877 candidate neutrino events are consistent with atmospheric muon neutrinos measured from 332 GeV to 84 TeV and no evidence for a prompt component to the atmospheric neutrino spectrum is found.

Nanoporous adsorption effect on altering Li+ diffusion pathway by a highly ordered porous electrolyte additive for high rate all-solid-state lithium metal batteries.

PubMed

Li, Wenwen; Zhang, Sanpei; Wang, Bangrun; Gu, Sui; Xu, Dong; Wang, Jianing; Chen, Chunhua; Wen, Zhaoyin

2018-06-19

Solid polymer electrolytes (SPEs) have shown extraordinary promise for all-solid-state lithium metal batteries with high energy density and flexibility but are mainly limited by the low ionic conductivity and their poor stability with lithium metal anode. In this work, we propose a highly ordered porous electrolyte additive derived from SSZ-13 for high-rate all-solid-state lithium metal batteries. The nanoporous adsorption effect provided by the highly ordered porous nanoparticles in the poly (ethylene oxide) (PEO) electrolyte are found to significantly improve the Li + conductivity (1.91×10 -3 S cm -1 at 60°C, 4.43×10 -5 S cm -1 at 20°C) and widen the electrochemical stability window to 4.7 V vs Li + /Li. Meanwhile, the designed PEO-based electrolyte demonstrates enhanced stability with the lithium metal anode. Through systematically increasing Li + diffusion, widening the electrochemical stability window and enhancing the stability of the SSZ-CPE electrolyte, the LiFePO4/SSZ-CPE/Li cell is optimized to deliver high-rate capability and stable cycling performance, which demonstrates great potential for all-solid-state energy storage application.

The role of boundary variability in polycrystalline grain-boundary diffusion

NASA Astrophysics Data System (ADS)

Moghadam, M. M.; Rickman, J. M.; Harmer, M. P.; Chan, H. M.

2015-01-01

We investigate the impact of grain-boundary variability on mass transport in a polycrystal. More specifically, we perform both numerical and analytical studies of steady-state diffusion in prototypical microstructures in which there is either a discrete spectrum of grain-boundary activation energies or else a complex distribution of grain-boundary character, and hence a continuous spectrum of boundary activation energies. An effective diffusivity is calculated for these structures using simplified multi-state models and, for the case of a continuous spectrum, employing experimentally obtained grain-boundary energy data. We identify different diffusive regimes for these cases and quantify deviations from Arrhenius behavior using effective medium theory. Finally, we examine the diffusion kinetics of a simplified model of an interfacial layering (i.e., complexion) transition.

Analytic expressions for ULF wave radiation belt radial diffusion coefficients

PubMed Central

Ozeke, Louis G; Mann, Ian R; Murphy, Kyle R; Jonathan Rae, I; Milling, David K

2014-01-01

We present analytic expressions for ULF wave-derived radiation belt radial diffusion coefficients, as a function of L and Kp, which can easily be incorporated into global radiation belt transport models. The diffusion coefficients are derived from statistical representations of ULF wave power, electric field power mapped from ground magnetometer data, and compressional magnetic field power from in situ measurements. We show that the overall electric and magnetic diffusion coefficients are to a good approximation both independent of energy. We present example 1-D radial diffusion results from simulations driven by CRRES-observed time-dependent energy spectra at the outer boundary, under the action of radial diffusion driven by the new ULF wave radial diffusion coefficients and with empirical chorus wave loss terms (as a function of energy, Kp and L). There is excellent agreement between the differential flux produced by the 1-D, Kp-driven, radial diffusion model and CRRES observations of differential electron flux at 0.976 MeV—even though the model does not include the effects of local internal acceleration sources. Our results highlight not only the importance of correct specification of radial diffusion coefficients for developing accurate models but also show significant promise for belt specification based on relatively simple models driven by solar wind parameters such as solar wind speed or geomagnetic indices such as Kp. Key Points Analytic expressions for the radial diffusion coefficients are presented The coefficients do not dependent on energy or wave m value The electric field diffusion coefficient dominates over the magnetic PMID:26167440

Extraterrestrial high energy neutrino fluxes

NASA Technical Reports Server (NTRS)

Stecker, F. W.

1979-01-01

Using the most recent cosmic ray spectra up to 2x10 to the 20th power eV, production spectra of high energy neutrinos from cosmic ray interactions with interstellar gas and extragalactic interactions of ultrahigh energy cosmic rays with 3K universal background photons are presented and discussed. Estimates of the fluxes from cosmic diffuse sources and the nearby quasar 3C273 are made using the generic relationship between secondary neutrinos and gammas and using recent gamma ray satellite data. These gamma ray data provide important upper limits on cosmological neutrinos. Quantitative estimates of the observability of high energy neutrinos from the inner galaxy and 3C273 above atmospheric background for a DUMAND type detector are discussed in the context of the Weinberg-Salam model with sq sin theta omega = 0.2 and including the atmospheric background from the decay of charmed mesons. Constraints on cosmological high energy neutrino production models are also discussed. It appears that important high energy neutrino astronomy may be possible with DUMAND, but very long observing times are required.

Quantifying the Precipitation Loss of Radiation Belt Electrons During a Rapid Dropout Event

NASA Astrophysics Data System (ADS)

Pham, K. H.; Tu, W.; Xiang, Z.

2017-10-01

Relativistic electron flux in the radiation belt can drop by orders of magnitude within the timespan of hours. In this study, we used the drift-diffusion model that includes azimuthal drift and pitch angle diffusion of electrons to simulate low-altitude electron distribution observed by POES/MetOp satellites for rapid radiation belt electron dropout event occurring on 1 May 2013. The event shows fast dropout of MeV energy electrons at L > 4 over a few hours, observed by the Van Allen Probes mission. By simulating the electron distributions observed by multiple POES satellites, we resolve the precipitation loss with both high spatial and temporal resolutions and a range of energies. We estimate the pitch angle diffusion coefficients as a function of energy, pitch angle, and L-shell and calculate corresponding electron lifetimes during the event. The simulation results show fast electron precipitation loss at L > 4 during the electron dropout, with estimated electron lifetimes on the order of half an hour for MeV energies. The electron loss rate shows strong energy dependence with faster loss at higher energies, which suggest that this dropout event is dominated by quick and localized scattering process that prefers higher energy electrons. The improved temporal and spatial resolutions of electron precipitation rates provided by multiple low-altitude observations can resolve fast-varying electron loss during rapid electron dropouts (over a few hours), which occur too fast for a single low-altitude satellite. The capability of estimating the fast-varying electron lifetimes during rapid dropout events is an important step in improving radiation belt model accuracy.

Anisotropic hydrogen diffusion in α-Zr and Zircaloy predicted by accelerated kinetic Monte Carlo simulations

NASA Astrophysics Data System (ADS)

Zhang, Yongfeng; Jiang, Chao; Bai, Xianming

2017-01-01

This report presents an accelerated kinetic Monte Carlo (KMC) method to compute the diffusivity of hydrogen in hcp metals and alloys, considering both thermally activated hopping and quantum tunneling. The acceleration is achieved by replacing regular KMC jumps in trapping energy basins formed by neighboring tetrahedral interstitial sites, with analytical solutions for basin exiting time and probability. Parameterized by density functional theory (DFT) calculations, the accelerated KMC method is shown to be capable of efficiently calculating hydrogen diffusivity in α-Zr and Zircaloy, without altering the kinetics of long-range diffusion. Above room temperature, hydrogen diffusion in α-Zr and Zircaloy is dominated by thermal hopping, with negligible contribution from quantum tunneling. The diffusivity predicted by this DFT + KMC approach agrees well with that from previous independent experiments and theories, without using any data fitting. The diffusivity along is found to be slightly higher than that along , with the anisotropy saturated at about 1.20 at high temperatures, resolving contradictory results in previous experiments. Demonstrated using hydrogen diffusion in α-Zr, the same method can be extended for on-lattice diffusion in hcp metals, or systems with similar trapping basins.

Anisotropic hydrogen diffusion in α-Zr and Zircaloy predicted by accelerated kinetic Monte Carlo simulations

PubMed Central

Zhang, Yongfeng; Jiang, Chao; Bai, Xianming

2017-01-01

This report presents an accelerated kinetic Monte Carlo (KMC) method to compute the diffusivity of hydrogen in hcp metals and alloys, considering both thermally activated hopping and quantum tunneling. The acceleration is achieved by replacing regular KMC jumps in trapping energy basins formed by neighboring tetrahedral interstitial sites, with analytical solutions for basin exiting time and probability. Parameterized by density functional theory (DFT) calculations, the accelerated KMC method is shown to be capable of efficiently calculating hydrogen diffusivity in α-Zr and Zircaloy, without altering the kinetics of long-range diffusion. Above room temperature, hydrogen diffusion in α-Zr and Zircaloy is dominated by thermal hopping, with negligible contribution from quantum tunneling. The diffusivity predicted by this DFT + KMC approach agrees well with that from previous independent experiments and theories, without using any data fitting. The diffusivity along is found to be slightly higher than that along , with the anisotropy saturated at about 1.20 at high temperatures, resolving contradictory results in previous experiments. Demonstrated using hydrogen diffusion in α-Zr, the same method can be extended for on-lattice diffusion in hcp metals, or systems with similar trapping basins. PMID:28106154

Anisotropic hydrogen diffusion in α-Zr and Zircaloy predicted by accelerated kinetic Monte Carlo simulations

DOE PAGES

Zhang, Yongfeng; Jiang, Chao; Bai, Xianming

2017-01-20

Here, this report presents an accelerated kinetic Monte Carlo (KMC) method to compute the diffusivity of hydrogen in hcp metals and alloys, considering both thermally activated hopping and quantum tunneling. The acceleration is achieved by replacing regular KMC jumps in trapping energy basins formed by neighboring tetrahedral interstitial sites, with analytical solutions for basin exiting time and probability. Parameterized by density functional theory (DFT) calculations, the accelerated KMC method is shown to be capable of efficiently calculating hydrogen diffusivity in α-Zr and Zircaloy, without altering the kinetics of long-range diffusion. Above room temperature, hydrogen diffusion in α-Zr and Zircaloy ismore » dominated by thermal hopping, with negligible contribution from quantum tunneling. The diffusivity predicted by this DFT + KMC approach agrees well with that from previous independent experiments and theories, without using any data fitting. The diffusivity along < c > is found to be slightly higher than that along < a >, with the anisotropy saturated at about 1.20 at high temperatures, resolving contradictory results in previous experiments. Demonstrated using hydrogen diffusion in α-Zr, the same method can be extended for on-lattice diffusion in hcp metals, or systems with similar trapping basins.« less

Thermal Diffusivity of High-Density Polyethylene Samples of Different Crystallinity Evaluated by Indirect Transmission Photoacoustics

NASA Astrophysics Data System (ADS)

Nesic, M.; Popovic, M.; Rabasovic, M.; Milicevic, D.; Suljovrujic, E.; Markushev, D.; Stojanovic, Z.

2018-02-01

In this work, thermal diffusivity of crystalline high-density polyethylene samples of various thickness, and prepared using different procedures, was evaluated by transmission gas-microphone frequency photoacoustics. The samples' composition analysis and their degree of crystallinity were determined from the wide-angle X-ray diffraction, which confirmed that high-density polyethylene samples, obtained by slow and fast cooling, were equivalent in composition but with different degrees of crystallinity. Structural analysis, performed by differential scanning calorimetry, demonstrated that all of the used samples had different levels of crystallinity, depending not only on the preparing procedure, but also on sample thickness. Therefore, in order to evaluate the samples' thermal diffusivity, it was necessary to modify standard photoacoustic fitting procedures (based on the normalization of photoacoustic amplitude and phase characteristics on two thickness levels) for the interpretation of photoacoustic measurements. The calculated values of thermal diffusivity were in the range of the expected literature values. Besides that, the obtained results indicate the unexpected correlation between the values of thermal diffusivity and thermal conductivity with the degree of crystallinity of the investigated geometrically thin samples. The results indicate the necessity of additional investigation of energy transport in macromolecular systems, as well as the possible employment of the photoacoustic techniques in order to clarify its mechanism.

An algorithm for the reconstruction of high-energy neutrino-induced particle showers and its application to the ANTARES neutrino telescope.

PubMed

Albert, A; André, M; Anghinolfi, M; Anton, G; Ardid, M; Aubert, J-J; Avgitas, T; Baret, B; Barrios-Martí, J; Basa, S; Bertin, V; Biagi, S; Bormuth, R; Bourret, S; Bouwhuis, M C; Bruijn, R; Brunner, J; Busto, J; Capone, A; Caramete, L; Carr, J; Celli, S; Chiarusi, T; Circella, M; Coelho, J A B; Coleiro, A; Coniglione, R; Costantini, H; Coyle, P; Creusot, A; Deschamps, A; De Bonis, G; Distefano, C; Di Palma, I; Domi, A; Donzaud, C; Dornic, D; Drouhin, D; Eberl, T; El Bojaddaini, I; Elsässer, D; Enzenhöfer, A; Felis, I; Folger, F; Fusco, L A; Galatà, S; Gay, P; Giordano, V; Glotin, H; Grégoire, T; Gracia Ruiz, R; Graf, K; Hallmann, S; van Haren, H; Heijboer, A J; Hello, Y; Hernández-Rey, J J; Hößl, J; Hofestädt, J; Hugon, C; Illuminati, G; James, C W; de Jong, M; Jongen, M; Kadler, M; Kalekin, O; Katz, U; Kießling, D; Kouchner, A; Kreter, M; Kreykenbohm, I; Kulikovskiy, V; Lachaud, C; Lahmann, R; Lefèvre, D; Leonora, E; Lotze, M; Loucatos, S; Marcelin, M; Margiotta, A; Marinelli, A; Martínez-Mora, J A; Mele, R; Melis, K; Michael, T; Migliozzi, P; Moussa, A; Nezri, E; Organokov, M; Păvălaş, G E; Pellegrino, C; Perrina, C; Piattelli, P; Popa, V; Pradier, T; Quinn, L; Racca, C; Riccobene, G; Sánchez-Losa, A; Saldaña, M; Salvadori, I; Samtleben, D F E; Sanguineti, M; Sapienza, P; Schüssler, F; Sieger, C; Spurio, M; Stolarczyk, Th; Taiuti, M; Tayalati, Y; Trovato, A; Turpin, D; Tönnis, C; Vallage, B; Van Elewyck, V; Versari, F; Vivolo, D; Vizzoca, A; Wilms, J; Zornoza, J D; Zúñiga, J

2017-01-01

A novel algorithm to reconstruct neutrino-induced particle showers within the ANTARES neutrino telescope is presented. The method achieves a median angular resolution of [Formula: see text] for shower energies below 100 TeV. Applying this algorithm to 6 years of data taken with the ANTARES detector, 8 events with reconstructed shower energies above 10 TeV are observed. This is consistent with the expectation of about 5 events from atmospheric backgrounds, but also compatible with diffuse astrophysical flux measurements by the IceCube collaboration, from which 2-4 additional events are expected. A [Formula: see text] C.L. upper limit on the diffuse astrophysical neutrino flux with a value per neutrino flavour of [Formula: see text] is set, applicable to the energy range from 23 TeV to 7.8 PeV, assuming an unbroken [Formula: see text] spectrum and neutrino flavour equipartition at Earth.

Diffusion and phase transformation behavior in poly-synthetically-twinned (PST) titanium-aluminum/titanium diffusion couple

NASA Astrophysics Data System (ADS)

Pan, Ling

Motivated by the great potential applications of gamma titanium aluminide based alloys and the important effect of diffusion on the properties of gamma-TiAl/alpha2-Ti3Al two-phase lamellar structure, we conduct this thesis research to explore the microstructural evolution and interdiffusion behavior, and their correlations in multi-phase solid state diffusion couples made up of pure titanium and polysynthetically-twinned (PST) Ti-49.3 at.% Al "single" crystal, in the temperature range of 973--1173 K. The diffusion couples are prepared by high vacuum hot-pressing, with the diffusion direction parallel to the lamellar planes. Scanning electron microscopy (SEM), transmission electron microscopy (TEM) and high-resolution transmission electron microscopy (HRTEM) are employed to observe the microstructure at various interfaces/interphases. A reaction zone (RZ) of polycrystalline alpha 2-Ti3Al phase forms along the PST Ti-Al/Ti bonding interface having a wavy interface with the PST crystal and exhibits deeper penetration in alpha2 lamellae, consisting of many fine alpha2 and secondary gamma laths, than in primary gamma lamellae. Direct measurement of the RZ thickness on SEM back-scattered electron images reveals a parabolic growth of the RZ, indicating a macroscopically diffusion-controlled growth. Concentration profiles from Ti, through the RZ, into the alpha2 lamellae of the PST crystal are measured by quantitative energy-dispersive x-ray spectroscopy (EDS) in a scanning transmission electron microscope (STEM). A plateau of composition adjacent to the RZ/(mixed alpha2 lath in PST) interface forms in the deeply penetrated RZ grains, implying a diffusion barrier crossing the interface and some extent of interface control in the RZ grain growth. The interdiffusion coefficient is evaluated both independent of composition and as a function of composition. No significant concentration dependence of the interdiffusion coefficients is observed using Boltzmann-Matano analysis. The temperature dependence of the interdiffusion coefficients obeys the Arrhenius relationship with a pre-exponential factor of D 0 = (7.56 +/- 7.14) x 10-5 m2/s and an activation enthalpy of Q = 255.6+8.9-8.3 kJ/mol = (2.65 +/- 0.09) eV/atom. The initial nucleation stage of the RZ grains plays an important role in the later microstructural evolution as does the local mass balance. The interfacial energy and the strain energy in the deeply penetrated RZ grains are possible reasons for the plateau.

Absence of a charge diffusion pole at finite energies in an exactly solvable interacting flat-band model in d dimensions

NASA Astrophysics Data System (ADS)

Phillips, Philip W.; Setty, Chandan; Zhang, Shuyi

2018-05-01

Motivated by recent bounds for charge diffusion in critical matter, we investigate the following question: What sets the scale for the velocity for diffusing degrees of freedom in a scale-invariant system? To make our statements precise, we analyze the diffusion pole in an exactly solvable model for a Mott transition in the presence of a long-range interaction term. To achieve scale invariance, we limit our discussion to the flat-band regime. We find in this limit that the diffusion pole, which would normally obtain at finite energy, is pushed to zero energy, resulting in a vanishing of the diffusion constant. This occurs even in the presence of interactions in certain limits, indicating the robustness of this result to the inclusion of a scale in the problem. Consequently, scale invariance precludes any reasonable definition of the diffusion constant. Nonetheless, we do find that a scale can be defined, albeit irrelevant to diffusion, which is the product of the squared band velocity and the density of states.

Enhanced hot-carrier cooling and ultrafast spectral diffusion in strongly coupled PbSe quantum-dot solids.

PubMed

Gao, Yunan; Talgorn, Elise; Aerts, Michiel; Trinh, M Tuan; Schins, Juleon M; Houtepen, Arjan J; Siebbeles, Laurens D A

2011-12-14

PbSe quantum-dot solids are of great interest for low cost and efficient photodetectors and solar cells. We have prepared PbSe quantum-dot solids with high charge carrier mobilities using layer-by-layer dip-coating with 1,2-ethanediamine as substitute capping ligands. Here we present a time and energy resolved transient absorption spectroscopy study on the kinetics of photogenerated charge carriers, focusing on 0-5 ps after photoexcitation. We compare the observed carrier kinetics to those for quantum dots in dispersion and show that the intraband carrier cooling is significantly faster in quantum-dot solids. In addition we find that carriers diffuse from higher to lower energy sites in the quantum-dot solid within several picoseconds.

Radiation- and pair-loaded shocks

NASA Astrophysics Data System (ADS)

Lyutikov, Maxim

2018-06-01

We consider the structure of mildly relativistic shocks in dense media, taking into account the radiation and pair loading, and diffusive radiation energy transfer within the flow. For increasing shock velocity (increasing post-shock temperature), the first important effect is the efficient energy redistribution by radiation within the shock that leads to the appearance of an isothermal jump, whereby the flow reaches the final state through a discontinuous isothermal transition. The isothermal jump, on scales much smaller than the photon diffusion length, consists of a weak shock and a quick relaxation to the isothermal conditions. Highly radiation-dominated shocks do not form isothermal jump. Pair production can mildly increase the overall shock compression ratio to ≈10 (4 for matter-dominated shocks and 7 of the radiation-dominated shocks).

Influence of crystal orientation and ion bombardment on the nitrogen diffusivity in single-crystalline austenitic stainless steel

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

Martinavicius, A.; Abrasonis, G.; Moeller, W.

2011-10-01

The nitrogen diffusivity in single-crystalline AISI 316L austenitic stainless steel (ASS) during ion nitriding has been investigated at different crystal orientations ((001), (110), (111)) under variations of ion flux (0.3-0.7 mA cm{sup -2}), ion energy (0.5-1.2 keV), and temperature (370-430 deg. C). The nitrogen depth profiles obtained from nuclear reaction analysis are in excellent agreement with fits using the model of diffusion under the influence of traps, from which diffusion coefficients were extracted. At fixed ion energy and flux, the diffusivity varies by a factor up to 2.5 at different crystal orientations. At (100) orientation, it increases linearly with increasingmore » ion flux or energy. The findings are discussed on the basis of atomistic mechanisms of interstitial diffusion, potential lattice distortions, local decomposition, and ion-induced lattice vibrational excitations.« less

DUMAND Summer Workshop, University of California, La Jolla, Calif., July 24-September 2, 1978, Proceedings. Volume 2 - UHE interactions, neutrino astronomy

NASA Technical Reports Server (NTRS)

Roberts, A.

1979-01-01

The volume covers categories on inelastic neutrino scattering and the W-boson, and other ultra-high-energy processes, on pulsars, quasars and galactic nuclei, as well as other point sources and constants from gamma ray astronomy. Individual subjects include weak intermediate vector bosons and DUMAND, the Monte Carlo simulation of inelastic neutrino scattering in DUMAND, and Higgs boson production by very high-energy neutrinos. The observability of the neutrino flux from the inner region of the galactic disk, the diffuse fluxes of high-energy neutrinos, as well as the significance of gamma ray observations for neutrino astronomy are also among the topics covered.

Highlights of GeV Gamma-Ray Astronomy

NASA Technical Reports Server (NTRS)

Thompson, David J.

2010-01-01

Because high-energy gamma rays are primarily produced by high-energy particle interactions, the gamma-ray survey of the sky by the Fermi Gamma-ray Space Telescope offers a view of sites of cosmic ray production and interactions. Gamma-ray bursts, pulsars, pulsar wind nebulae, binary sources, and Active Galactic Nuclei are all phenomena that reveal particle acceleration through their gamma-ray emission. Diffuse Galactic gamma radiation, Solar System gamma-ray sources, and energetic radiation from supernova remnants are likely tracers of high-energy particle interactions with matter and photon fields. This paper will present a broad overview of the constantly changing sky seen with the Large Area Telescope (LAT) on the Fermi spacecraft.

About Losses in Pumping Generators of High-Power Electrodischarge Excimer Lasers

NASA Astrophysics Data System (ADS)

Ivanov, N. G.; Losev, V. F.

2015-04-01

Energy losses in pumping systems of discharge high-power lasers are investigated. To estimate the losses, the discharge circuit operation was modeled, and its calculation was performed using the program PSpice. Results of measurements and calculations demonstrate that the resistance of a rail gap with electric field distortion exceeds several times the resistance of a single-channel gap without field distortion. A difference in the resistances is explained by different mechanisms of discharge burning: in the first case diffusion mechanism and in the second case the spark mechanism. The low efficiency of the high-power excimer lasers (~1%) is explained by high energy losses in the rail gap that reach more than 50% of the initially stored energy.

Anomalous dimensionality dependence of diffusion in a rugged energy landscape: How pathological is one dimension?

NASA Astrophysics Data System (ADS)

Seki, Kazuhiko; Bagchi, Kaushik; Bagchi, Biman

2016-05-01

Diffusion in one dimensional rugged energy landscape (REL) is predicted to be pathologically different (from any higher dimension) with a much larger chance of encountering broken ergodicity [D. L. Stein and C. M. Newman, AIP Conf. Proc. 1479, 620 (2012)]. However, no quantitative study of this difference has been reported, despite the prevalence of multidimensional physical models in the literature (like a high dimensional funnel guiding protein folding/unfolding). Paradoxically, some theoretical studies of these phenomena still employ a one dimensional diffusion description for analytical tractability. We explore the dimensionality dependent diffusion on REL by carrying out an effective medium approximation based analytical calculations and compare them with the available computer simulation results. We find that at an intermediate level of ruggedness (assumed to have a Gaussian distribution), where diffusion is well-defined, the value of the effective diffusion coefficient depends on dimensionality and changes (increases) by several factors (˜5-10) in going from 1d to 2d. In contrast, the changes in subsequent transitions (like 2d to 3d and 3d to 4d and so on) are far more modest, of the order of 10-20% only. When ruggedness is given by random traps with an exponential distribution of barrier heights, the mean square displacement (MSD) is sub-diffusive (a well-known result), but the growth of MSD is described by different exponents in one and higher dimensions. The reason for such strong ruggedness induced retardation in the case of one dimensional REL is discussed. We also discuss the special limiting case of infinite dimension (d = ∞) where the effective medium approximation becomes exact and where theoretical results become simple. We discuss, for the first time, the role of spatial correlation in the landscape on diffusion of a random walker.

Anomalous dimensionality dependence of diffusion in a rugged energy landscape: How pathological is one dimension?

PubMed

Seki, Kazuhiko; Bagchi, Kaushik; Bagchi, Biman

2016-05-21

Diffusion in one dimensional rugged energy landscape (REL) is predicted to be pathologically different (from any higher dimension) with a much larger chance of encountering broken ergodicity [D. L. Stein and C. M. Newman, AIP Conf. Proc. 1479, 620 (2012)]. However, no quantitative study of this difference has been reported, despite the prevalence of multidimensional physical models in the literature (like a high dimensional funnel guiding protein folding/unfolding). Paradoxically, some theoretical studies of these phenomena still employ a one dimensional diffusion description for analytical tractability. We explore the dimensionality dependent diffusion on REL by carrying out an effective medium approximation based analytical calculations and compare them with the available computer simulation results. We find that at an intermediate level of ruggedness (assumed to have a Gaussian distribution), where diffusion is well-defined, the value of the effective diffusion coefficient depends on dimensionality and changes (increases) by several factors (∼5-10) in going from 1d to 2d. In contrast, the changes in subsequent transitions (like 2d to 3d and 3d to 4d and so on) are far more modest, of the order of 10-20% only. When ruggedness is given by random traps with an exponential distribution of barrier heights, the mean square displacement (MSD) is sub-diffusive (a well-known result), but the growth of MSD is described by different exponents in one and higher dimensions. The reason for such strong ruggedness induced retardation in the case of one dimensional REL is discussed. We also discuss the special limiting case of infinite dimension (d = ∞) where the effective medium approximation becomes exact and where theoretical results become simple. We discuss, for the first time, the role of spatial correlation in the landscape on diffusion of a random walker.

Surface diffusion of In on Ge(111) studied by optical second harmonic microscopy

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

Suni, I.I.; Seebauer, E.G.

Surface diffusion of In on Ge(111) has been measured by optical second harmonic microscopy. This technique employs surface second harmonic generation to directly image submonolayer surface concentration profiles. The coverage dependence of the diffusivity [ital D] can then be obtained from a Boltzmann--Matano analysis. In the coverage range 0.1[lt][theta][lt]0.48, the activation energy [ital E][sub diff] decreased with increasing coverage, ranging from 31 kcal/mol at [theta]=0.1 to 23 kcal/mol at [theta]=0.48. Over the same coverage range, the pre-exponential factor [ital D][sub 0] decreased from 5[times]10[sup 2] to 1[times]10[sup [minus]1] cm[sup 2]/s. This gradual change reflects a change in diffusion mechanism arisingmore » from the disordered nature of the Ge(111) surface. At low coverages, In adatoms sink into the top layer of Ge, and diffusion is dominated by thermal formation of adatom-vacancy pairs. At high coverages, diffusion occurs by normal site-to-site hopping. The gradual change in diffusion parameters with coverage was interrupted by an apparent phase transition at [theta]=0.16. At this point, both [ital E][sub diff] and [ital D][sub 0] peaked sharply at 41 kcal/mol and 6[times]10[sup 5] cm[sup 2]/s, respectively. The desorption energy [ital E][sub des] was measured by temperature programmed desorption. [ital E][sub des] decreased from 60 kcal/mol at submonolayer coverages to 55 kcal/mol at multilayer coverages.« less

Coupling of light into the fundamental diffusion mode of a scattering medium (Conference Presentation)

NASA Astrophysics Data System (ADS)

Ojambati, Oluwafemi S.; Yılmaz, Hasan; Lagendijk, Ad; Mosk, Allard P.; Vos, Willem L.

2016-03-01

Diffusion equation describes the energy density inside a scattering medium such as biological tissues and paint [1]. The solution of the diffusion equation is a sum over a complete set of eigensolutions that shows a characteristic linear decrease with depth in the medium. It is of particular interest if one could launch energy in the fundamental eigensolution, as this opens the opportunity to achieve a much greater internal energy density. For applications in optics, an enhanced energy density is vital for solid-state lighting, light harvesting in solar cells, low-threshold random lasers, and biomedical optics. Here we demonstrate the first ever selective coupling of optical energy into a diffusion eigensolution of a scattering medium of zinc oxide (ZnO) paint. To this end, we exploit wavefront shaping to selectively couple energy into the fundamental diffusion mode, employing fluorescence of nanoparticles randomly positioned inside the medium as a probe of the energy density. We observe an enhanced fluorescence in case of optimized incident wavefronts, and the enhancement increases with sample thickness, a typical mesoscopic control parameter. We interpret successfully our result by invoking the fundamental eigensolution of the diffusion equation, and we obtain excellent agreement with our observations, even in absence of adjustable parameters [2]. References [1] R. Pierrat, P. Ambichl, S. Gigan, A. Haber, R. Carminati, and R. Rotter, Proc. Natl. Acad. Sci. U.S.A. 111, 17765 (2014). [2] O. S. Ojambati, H. Yilmaz, A. Lagendijk, A. P. Mosk, and W. L. Vos, arXiv:1505.08103.

Dynamics of an optically confined nanoparticle diffusing normal to a surface.

PubMed

Schein, Perry; O'Dell, Dakota; Erickson, David

2016-06-01

Here we measure the hindered diffusion of an optically confined nanoparticle in the direction normal to a surface, and we use this to determine the particle-surface interaction profile in terms of the absolute height. These studies are performed using the evanescent field of an optically excited single-mode silicon nitride waveguide, where the particle is confined in a height-dependent potential energy well generated from the balance of optical gradient and surface forces. Using a high-speed cmos camera, we demonstrate the ability to capture the short time-scale diffusion dominated motion for 800-nm-diam polystyrene particles, with measurement times of only a few seconds per particle. Using established theory, we show how this information can be used to estimate the equilibrium separation of the particle from the surface. As this measurement can be made simultaneously with equilibrium statistical mechanical measurements of the particle-surface interaction energy landscape, we demonstrate the ability to determine these in terms of the absolute rather than relative separation height. This enables the comparison of potential energy landscapes of particle-surface interactions measured under different experimental conditions, enhancing the utility of this technique.

Donor-Acceptor-Collector Ternary Crystalline Films for Efficient Solid-State Photon Upconversion.

PubMed

Ogawa, Taku; Hosoyamada, Masanori; Yurash, Brett; Nguyen, Thuc-Quyen; Yanai, Nobuhiro; Kimizuka, Nobuo

2018-06-25

It is pivotal to achieve efficient triplet-triplet annihilation based photon upconversion (TTA-UC) in the solid-state for enhancing potentials of renewable energy production devices. However, the UC efficiency of solid materials is largely limited by low fluorescence quantum yields that originate from the aggregation of TTA-UC chromophores, and also by severe back energy transfer from the acceptor singlet state to the singlet state of the triplet donor in the condensed state. In this work, to overcome these issues, we introduce a highly fluorescent singlet energy collector as the third component of donor-doped acceptor crystalline films, in which dual energy migration, i.e., triplet energy migration for TTA-UC and succeeding singlet energy migration for transferring energy to a collector, takes place. To demonstrate this scheme, a highly fluorescent singlet energy collector was added as the third component of donor-doped acceptor crystalline films. An anthracene-based acceptor containing alkyl chains and a carboxylic moiety is mixed with the triplet donor Pt(II) octaethylporphyrin (PtOEP) and the energy collector 2,5,8,11-tetra- tert-butylperylene (TTBP) in solution, and spin-coating of the mixed solution gives acceptor films of nanofibrous crystals homogeneously doped with PtOEP and TTBP. Interestingly, delocalized singlet excitons in acceptor crystals are found to diffuse effectively over the distance of ~37 nm. Thanks to this high diffusivity, only 0.5 mol% of doped TTBP can harvest most of the singlet excitons, which successfully doubles the solid-state fluorescent quantum yield of acceptor/TTBP blend films to 76%. Furthermore, since the donor PtOEP and the collector TTBP are separately isolated in the nanofibrous acceptor crystals, the singlet back energy transfer from the collector to the donor is effectively avoided. Such efficient singlet energy collection and inhibited back energy transfer processes result in a large increase of UC efficiency up to 9.0%, offering rational design principles towards ultimately efficient solid-state upconverters.

Kinetic modeling of ultrasound-assisted extraction of phenolic compounds from grape marc: influence of acoustic energy density and temperature.

PubMed

Tao, Yang; Zhang, Zhihang; Sun, Da-Wen

2014-07-01

The effects of acoustic energy density (6.8-47.4 W/L) and temperature (20-50 °C) on the extraction yields of total phenolics and tartaric esters during ultrasound-assisted extraction from grape marc were investigated in this study. The ultrasound treatment was performed in a 25-kHz ultrasound bath system and the 50% aqueous ethanol was used as the solvent. The initial extraction rate and final extraction yield increased with the increase of acoustic energy density and temperature. The two site kinetic model was used to simulate the kinetics of extraction process and the diffusion model based on the Fick's second law was employed to determine the effective diffusion coefficient of phenolics in grape marc. Both models gave satisfactory quality of data fit. The diffusion process was divided into one fast stage and one slow stage and the diffusion coefficients in both stages were calculated. Within the current experimental range, the diffusion coefficients of total phenolics and tartaric esters for both diffusion stages increased with acoustic energy density. Meanwhile, the rise of temperature also resulted in the increase of diffusion coefficients of phenolics except the diffusion coefficient of total phenolics in the fast stage, the value of which being the highest at 40 °C. Moreover, an empirical equation was suggested to correlate the effective diffusion coefficient of phenolics in grape marc with acoustic energy density and temperature. In addition, the performance comparison of ultrasound-assisted extraction and convention methods demonstrates that ultrasound is an effective and promising technology to extract bioactive substances from grape marc. Copyright © 2014 Elsevier B.V. All rights reserved.

Indications for a High-Rigidity Break in the Cosmic-Ray Diffusion Coefficient

NASA Astrophysics Data System (ADS)

Génolini, Yoann; Serpico, Pasquale D.; Boudaud, Mathieu; Caroff, Sami; Poulin, Vivian; Derome, Laurent; Lavalle, Julien; Maurin, David; Poireau, Vincent; Rosier, Sylvie; Salati, Pierre; Vecchi, Manuela

2017-12-01

Using cosmic-ray boron to carbon ratio (B/C) data recently released by the Ams-02 experiment, we find indications (decisive evidence, in Bayesian terms) in favor of a diffusive propagation origin for the broken power-law spectra found in protons (p ) and helium nuclei (He). The result is robust with respect to currently estimated uncertainties in the cross sections, and in the presence of a small component of primary boron, expected because of spallation at the acceleration site. Reduced errors at high energy as well as further cosmic ray nuclei data (as absolute spectra of C, N, O, Li, Be) may definitively confirm this scenario.

An integrated microcombustor and photonic crystal emitter for thermophotovoltaics

NASA Astrophysics Data System (ADS)

Chan, Walker R.; Stelmakh, Veronika; Allmon, William R.; Waits, Christopher M.; Soljacic, Marin; Joannopoulos, John D.; Celanovic, Ivan

2016-11-01

Thermophotovoltaic (TPV) energy conversion is appealing for portable millimeter- scale generators because of its simplicity, but it relies on a high temperatures. The performance and reliability of the high-temperature components, a microcombustor and a photonic crystal emitter, has proven challenging because they are subjected to 1000-1200°C and stresses arising from thermal expansion mismatches. In this paper, we adopt the industrial process of diffusion brazing to fabricate an integrated microcombustor and photonic crystal by bonding stacked metal layers. Diffusion brazing is simpler and faster than previous approaches of silicon MEMS and welded metal, and the end result is more robust.

Ultrafast Spectral Diffusion of the First Subband Exciton in Single-Wall Carbon Nanotubes

NASA Astrophysics Data System (ADS)

Schilling, Daniel; Hertel, Tobias

2013-03-01

The width of optical transitions in semiconductors is determined by homogeneous and inhomogeneous contributions. Here, we report on the determination of homogeneous linewidths for the first exciton subband transition and the dynamics of spectral diffusion in single-wall carbon nanotubes (SWNTs) using one- and two-dimensional time resolved spectral hole burning spectroscopy. Our investigation of highly purified semiconducting (6,5)-SWNTs suggests that room temperature homogeneous linewidths are on the order of 4 meV and are rapidly broadened by an ultrafast sub-ps spectral diffusion process. These findings are supported by our off-resonant excitation experiments where we observe sub-ps population transfer reflecting the thermal distribution of energy levels around the first subband exciton transition. The results of temperature-dependent spectral hole burning experiments between 17 K and 293 K suggest that homogeneous linewidths are due to exciton interaction with low energy optical phonons, most likely of the radial breathing mode type. In contrast, we find that inhomogeneous broadening is determined by an electronic degree of freedom such as ultrafast intra-tube exciton diffusion which is characteristic and unique for excitons in these one-dimensional semiconductors.

Lateral carrier diffusion in InGaAs/GaAs coupled quantum dot-quantum well system

NASA Astrophysics Data System (ADS)

Pieczarka, M.; Syperek, M.; Biegańska, D.; Gilfert, C.; Pavelescu, E. M.; Reithmaier, J. P.; Misiewicz, J.; Sek, G.

2017-05-01

The lateral carrier diffusion process is investigated in coupled InGaAs/GaAs quantum dot-quantum well (QD-QW) structures by means of spatially resolved photoluminescence spectroscopy at low temperature. Under non-resonant photo-excitation above the GaAs bandgap, the lateral carrier transport reflected in the distorted electron-hole pair emission profiles is found to be mainly governed by high energy carriers created within the 3D density of states of GaAs. In contrast, for the case of resonant excitation tuned to the QW-like ground state of the QD-QW system, the emission profiles remain unaffected by the excess kinetic energy of carriers and local phonon heating within the pump spot. The lateral diffusion lengths are determined and present certain dependency on the coupling strength between QW and QDs. While for a strongly coupled structure the diffusion length is found to be around 0.8 μm and monotonically increases up to 1.4 μm with the excitation power density, in weakly coupled structures, it is determined to ca. 1.6 μm and remained virtually independent of the pumping power density.

Kinetics of self-interstitial migration in bcc and fcc transition metals

NASA Astrophysics Data System (ADS)

Bukkuru, S.; Bhardwaj, U.; Srinivasa Rao, K.; Rao, A. D. P.; Warrier, M.; Valsakumar, M. C.

2018-03-01

Radiation damage is a multi-scale phenomenon. A thorough understanding of diffusivities and the migration energies of defects is a pre-requisite to quantify the after-effects of irradiation. We investigate the thermally activated mobility of self-interstitial atom (SIA) in bcc transition metals Fe, Mo, Nb and fcc transition metals Ag, Cu, Ni, Pt using molecular dynamics (MD) simulations. The self-interstitial diffusion involves various mechanisms such as interstitialcy, dumbbell or crowdion mechanisms. Max-Space Clustering (MSC) method has been employed to identify the interstitial and its configuration over a wide range of temperature. The self-interstitial diffusion is Arrhenius like, however, there is a slight deviation at high temperatures. The migration energies, pre-exponential factors of diffusion and jump-correlation factors, obtained from these simulations can be used as inputs to Monte Carlo simulations of defect transport. The jump-correlation factor shows the degree of preference of rectilinear or rotational jumps. We obtain the average jump-correlation factor of 1.4 for bcc metals and 0.44 for fcc metals. It indicates that rectilinear jumps are preferred in bcc metals and rotational jumps are preferred in fcc metals.

Apparent Activation Energies Associated with Protein Dynamics on Hydrophobic and Hydrophilic Surfaces

PubMed Central

Langdon, Blake B.; Kastantin, Mark; Schwartz, Daniel K.

2012-01-01

With the use of single-molecule total internal reflection fluorescence microscopy (TIRFM), the dynamics of bovine serum albumin (BSA) and human fibrinogen (Fg) at low concentrations were observed at the solid-aqueous interface as a function of temperature on hydrophobic trimethylsilane (TMS) and hydrophilic fused silica (FS) surfaces. Multiple dynamic modes and populations were observed and characterized by their surface residence times and squared-displacement distributions (surface diffusion). Characteristic desorption and diffusion rates for each population/mode were generally found to increase with temperature, and apparent activation energies were determined from Arrhenius analyses. The apparent activation energies of desorption and diffusion were typically higher on FS than on TMS surfaces, suggesting that protein desorption and mobility were hindered on hydrophilic surfaces due to favorable protein-surface and solvent-surface interactions. The diffusion of BSA on TMS appeared to be activationless for several populations, whereas diffusion on FS always exhibited an apparent activation energy. All activation energies were small in absolute terms (generally only a few kBT), suggesting that most adsorbed protein molecules are weakly bound and move and desorb readily under ambient conditions. PMID:22713578

Relation between heat of vaporization, ion transport, molar volume, and cation-anion binding energy for ionic liquids.

PubMed

Borodin, Oleg

2009-09-10

A number of correlations between heat of vaporization (H(vap)), cation-anion binding energy (E(+/-)), molar volume (V(m)), self-diffusion coefficient (D), and ionic conductivity for 29 ionic liquids have been investigated using molecular dynamics (MD) simulations that employed accurate and validated many-body polarizable force fields. A significant correlation between D and H(vap) has been found, while the best correlation was found for -log(DV(m)) vs H(vap) + 0.28E(+/-). A combination of enthalpy of vaporization and a fraction of the cation-anion binding energy was suggested as a measure of the effective cohesive energy for ionic liquids. A deviation of some ILs from the reported master curve is explained based upon ion packing and proposed diffusion pathways. No general correlations were found between the ion diffusion coefficient and molecular volume or the diffusion coefficient and cation/anion binding energy.

Alternative Opportunistic Alert Diffusion to Support Infrastructure Failure during Disasters

PubMed Central

Mezghani, Farouk; Mitton, Nathalie

2017-01-01

Opportunistic communications present a promising solution for disaster network recovery in emergency situations such as hurricanes, earthquakes, and floods, where infrastructure might be destroyed. Some recent works in the literature have proposed opportunistic-based disaster recovery solutions, but they have omitted the consideration of mobile devices that come with different network technologies and various initial energy levels. This work presents COPE, an energy-aware Cooperative OPportunistic alErt diffusion scheme for trapped survivors to use during disaster scenarios to report their position and ease their rescue operation. It aims to maintain mobile devices functional for as long as possible for maximum network coverage until reaching proximate rescuers. COPE deals with mobile devices that come with an assortment of networks and aims to perform systematic network interface selection. Furthermore, it considers mobile devices with various energy levels and allows low-energy nodes to hold their charge for longer time with the support of high-energy nodes. A proof-of-concept implementation has been performed to study the doability and efficiency of COPE, and to highlight the lessons learned. PMID:29039770

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.

Garnet zoning and metamorphism of the Barrovian type area, Scotland

NASA Astrophysics Data System (ADS)

Dempster, T. J.

1985-03-01

A microprobe investigation of the high grade metamorphic zones from the Barrovian type area in Angus, Scotland, shows the importance of local zones of retrograde cation exchange between garnet, staurolite and biotite. The interpretation of this zoning, established during a slow cooling history, is critical to any study of metamorphic reactions or conditions. The extent and intensity of these diffusion effects are dependent on a number of parameters including grainsize, fabric orientation, heating and cooling history, and the modal abundance of the phases. Increasing diffusion within garnets with metamorphic grade, and the subsequent retrograde effects are modelled using Temperature-Time-Transformation diagrams and provide information on the activation energy for Fe-Mg diffusion in garnet.

Localized diffusive motion on two different time scales in solid alkane nanoparticles

NASA Astrophysics Data System (ADS)

Wang, S.-K.; Mamontov, E.; Bai, M.; Hansen, F. Y.; Taub, H.; Copley, J. R. D.; García Sakai, V.; Gasparovic, G.; Jenkins, T.; Tyagi, M.; Herwig, K. W.; Neumann, D. A.; Montfrooij, W.; Volkmann, U. G.

2010-09-01

High-energy-resolution quasielastic neutron scattering on three complementary spectrometers has been used to investigate molecular diffusive motion in solid nano- to bulk-sized particles of the alkane n-C32H66. The crystalline-to-plastic and plastic-to-fluid phase transition temperatures are observed to decrease as the particle size decreases. In all samples, localized molecular diffusive motion in the plastic phase occurs on two different time scales: a "fast" motion corresponding to uniaxial rotation about the long molecular axis; and a "slow" motion attributed to conformational changes of the molecule. Contrary to the conventional interpretation in bulk alkanes, the fast uniaxial rotation begins in the low-temperature crystalline phase.

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

Wolfram, Phillip J.; Ringler, Todd D.

Meridional diffusivity is assessed in this paper for a baroclinically unstable jet in a high-latitudeIdealized Circumpolar Current (ICC) using the Model for Prediction Across Scales-Ocean (MPAS-O) and the online Lagrangian In-situ Global High-performance particle Tracking (LIGHT) diagnostic via space-time dispersion of particle clusters over 120 monthly realizations of O(10 6) particles on 11 potential density surfaces. Diffusivity in the jet reaches values of O(6000 m 2 s -1) and is largest near the critical layer supporting mixing suppression and critical layer theory. Values in the vicinity of the shelf break are suppressed to O(100 m 2 s -1) due tomore » the presence of westward slope front currents. Diffusivity attenuates less rapidly with depth in the jet than both eddy velocity and kinetic energy scalings would suggest. Removal of the mean flow via high-pass filtering shifts the nonlinear parameter (ratio of the eddy velocity to eddy phase speed) into the linear wave regime by increasing the eddy phase speed via the depth-mean flow. Low-pass filtering, in contrast, quantifies the effect of mean shear. Diffusivity is decomposed into mean flow shear, linear waves, and the residual nonhomogeneous turbulence components, where turbulence dominates and eddy-produced filamentation strained by background mean shear enhances mixing, accounting for ≥ 80% of the total diffusivity relative to mean shear [O(100 m 2 s -1)], linear waves [O(1000 m 2 s -1)], and undecomposed full diffusivity [O(6000 m 2 s -1)]. Finally, diffusivity parameterizations accounting for both the nonhomogeneous turbulence residual and depth variability are needed.« less

Microfluidic diffusivity meter: a tool to optimize CO2 driven enhanced oil recovery

NASA Astrophysics Data System (ADS)

Puneeth, S. B.; Kim, Young Ho; Goel, Sanket

2017-02-01

As the energy demands continue to swell with growing population and there persists a lack of unexploited oilfields, the prime focus of any nation would be to maximize the oil recovery factor from existing oil fields. CO2-Enhanced oil recovery is a process to improve the recovery of crude oil from an oil field and works at high pressure and in very deep conditions. CO2 and oil are miscible at high pressure, resulting in low viscosity and oil swells. This swelling can be measured based on mathematical calculations in real time and correlated with the CO2 concentration. This process has myriad advantages over its counterparts which include being able to harness oil trapped in reservoirs besides being cheaper and more efficient. A Diffusivity meter is inevitable in the measurement of the diffusion co-efficient of two samples. Diffusivity meters currently available in the market are weighed down by disadvantages like the requirement of large samples for testing, high cost and complexity. This elicits the need for a Microfluidic based diffusivity meter capable of analyzing Nano-liter sample volumes besides being more precise and affordable. The scope of this work involves the design and development of a Microfluidic robust and inexpensive prototype diffusivity meter using a capillary tube and endorsing its performance by comparison of results with known diffusivity range and supervision of the results with an electronic microscope coupled to PC and Data Acquisition System. The prototype produced at the end of the work is expected to outweigh disadvantages in existing products in terms of sample size, efficiency and time saving.

Grain boundary diffusion in olivine (Invited)

NASA Astrophysics Data System (ADS)

Marquardt, K.; Dohmen, R.

2013-12-01

Olivine is the main constituent of Earth's upper mantle. The individual mineral grains are separated by grain boundaries that have very distinct properties compared to those of single crystals and strongly affect large-scale physical and chemical properties of rocks, e.g. viscosity, electrical conductivity and diffusivity. Knowledge on the grain boundary physical and chemical properties, their population and distribution in polycrystalline materials [1] is a prerequisite to understand and model bulk (rock) properties, including their role as pathways for element transport [2] and the potential of grain boundaries as storage sites for incompatible elements [3]. Studies on selected and well characterized single grain boundaries are needed for a detailed understanding of the influence of varying grain boundaries. For instance, the dependence of diffusion on the grain boundary structure (defined by the lattice misfit) and width in silicates is unknown [2, 4], but limited experimental studies in material sciences indicate major effects of grain boundary orientation on diffusion rates. We characterized the effect of grain boundary orientation and temperature on element diffusion in forsterite grain boundaries by transmission electron microscopy (TEM).The site specific TEM-foils were cut using the focused ion beam technique (FIB). To study diffusion we prepared amorphous thin-films of Ni2SiO4 composition perpendicular to the grain boundary using pulsed laser deposition. Annealing (800-1450°C) leads to crystallization of the thin-film and Ni-Mg inter-diffuse into the crystal volume and along the grain boundary. The inter-diffusion profiles were measured using energy dispersive x-ray spectrometry in the TEM, standardized using the Cliff-Lorimer equation and EMPA measurements. We obtain volume diffusion coefficients that are comparable to Ni-Mg inter-diffusion rates in forsterite determined in previous studies at comparable temperatures, with similar activation energies. Grain boundary diffusion perpendicular to the dislocation lines of the small angle grain boundaries proved to be about an order of magnitude faster than volume diffusion, whereas diffusion in high angle grain boundaries is several orders of magnitude faster. We will discuss the variation of element diffusion rates with grain boundary orientation and the temperature- and/or time-induced transition from one diffusion regime to the next regime. This is done using time series experiments and two-dimensional grain boundary diffusion simulations. Finally, we will debate the differences between our data and other data sets that result from different experimental setups, conditions and analyses.

Conditions for supersonic bent Marshak waves

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

Xu, Qiang, E-mail: xuqiangxu@pku.edu.cn; Ren, Xiao-dong; Li, Jing

Supersonic radiation diffusion approximation is an useful method to study the radiation transportation. Considering the 2-d Marshak theory, and an invariable source temperature, conditions for supersonic radiation diffusion are proved to be coincident with that for radiant flux domination in the early time when √(ε)x{sub f}/L≪1. However, they are even tighter than conditions for radiant flux domination in the late time when √(ε)x{sub f}/L≫1, and can be expressed as M>4(1+ε/3)/3 and τ>1. A large Mach number requires the high temperature, while the large optical depth requires the low temperature. Only when the source temperature is in a proper region themore » supersonic diffusion conditions can be satisfied. Assuming a power-low (in temperature and density) opacity and internal energy, for a given density, the supersonic diffusion regions are given theoretically. The 2-d Marshak theory is proved to be able to bound the supersonic diffusion conditions in both high and low temperature regions, however, the 1-d theory only bounds it in low temperature region. Taking SiO{sub 2} and the Au, for example, these supersonic regions are shown numerically.« less

New constraints on all flavor Galactic diffuse neutrino emission with the ANTARES telescope

NASA Astrophysics Data System (ADS)

Albert, A.; André, M.; Anghinolfi, M.; Anton, G.; Ardid, M.; Aubert, J.-J.; Avgitas, T.; Baret, B.; Barrios-Martí, J.; Basa, S.; Belhorma, B.; Bertin, V.; Biagi, S.; Bormuth, R.; Bourret, S.; Bouwhuis, M. C.; Bruijn, R.; Brunner, J.; Busto, J.; Capone, A.; Caramete, L.; Carr, J.; Celli, S.; Cherkaoui El Moursli, R.; Chiarusi, T.; Circella, M.; Coelho, J. A. B.; Coleiro, A.; Coniglione, R.; Costantini, H.; Coyle, P.; Creusot, A.; Díaz, A. F.; Deschamps, A.; de Bonis, G.; Distefano, C.; di Palma, I.; Domi, A.; Donzaud, C.; Dornic, D.; Drouhin, D.; Eberl, T.; El Bojaddaini, I.; El Khayati, N.; Elsässer, D.; Enzenhöfer, A.; Ettahiri, A.; Fassi, F.; Felis, I.; Fusco, L. A.; Galatà, S.; Gay, P.; Giordano, V.; Glotin, H.; Grégoire, T.; Gracia Ruiz, R.; Graf, K.; Hallmann, S.; van Haren, H.; Heijboer, A. J.; Hello, Y.; Hernández-Rey, J. J.; Hößl, J.; Hofestädt, J.; Hugon, C.; Illuminati, G.; James, C. W.; de Jong, M.; Jongen, M.; Kadler, M.; Kalekin, O.; Katz, U.; Kießling, D.; Kouchner, A.; Kreter, M.; Kreykenbohm, I.; Kulikovskiy, V.; Lachaud, C.; Lahmann, R.; Lefèvre, D.; Leonora, E.; Lotze, M.; Loucatos, S.; Marcelin, M.; Margiotta, A.; Marinelli, A.; Martínez-Mora, J. A.; Mele, R.; Melis, K.; Michael, T.; Migliozzi, P.; Moussa, A.; Navas, S.; Nezri, E.; Organokov, M.; Pǎvǎlaş, G. E.; Pellegrino, C.; Perrina, C.; Piattelli, P.; Popa, V.; Pradier, T.; Quinn, L.; Racca, C.; Riccobene, G.; Sánchez-Losa, A.; Saldaña, M.; Salvadori, I.; Samtleben, D. F. E.; Sanguineti, M.; Sapienza, P.; Schüssler, F.; Sieger, C.; Spurio, M.; Stolarczyk, Th.; Taiuti, M.; Tayalati, Y.; Trovato, A.; Turpin, D.; Tönnis, C.; Vallage, B.; van Elewyck, V.; Versari, F.; Vivolo, D.; Vizzoca, A.; Wilms, J.; Zornoza, J. D.; Zúñiga, J.; Gaggero, D.; Grasso, D.; ANTARES Collaboration

2017-09-01

The flux of very high-energy neutrinos produced in our Galaxy by the interaction of accelerated cosmic rays with the interstellar medium is not yet determined. The characterization of this flux will shed light on Galactic accelerator features, gas distribution morphology and Galactic cosmic ray transport. The central Galactic plane can be the site of an enhanced neutrino production, thus leading to anisotropies in the extraterrestrial neutrino signal as measured by the IceCube Collaboration. The ANTARES neutrino telescope, located in the Mediterranean Sea, offers a favorable view of this part of the sky, thereby allowing for a contribution to the determination of this flux. The expected diffuse Galactic neutrino emission can be obtained, linking a model of generation and propagation of cosmic rays with the morphology of the gas distribution in the Milky Way. In this paper, the so-called "gamma model" introduced recently to explain the high-energy gamma-ray diffuse Galactic emission is assumed as reference. The neutrino flux predicted by the "gamma model" depends on the assumed primary cosmic ray spectrum cutoff. Considering a radially dependent diffusion coefficient, this proposed scenario is able to account for the local cosmic ray measurements, as well as for the Galactic gamma-ray observations. Nine years of ANTARES data are used in this work to search for a possible Galactic contribution according to this scenario. All flavor neutrino interactions are considered. No excess of events is observed, and an upper limit is set on the neutrino flux of 1.1 (1.2) times the prediction of the "gamma model," assuming the primary cosmic ray spectrum cutoff at 5 (50) PeV. This limit excludes the diffuse Galactic neutrino emission as the major cause of the "spectral anomaly" between the two hemispheres measured by IceCube.

Ultrahigh Storage and Fast Diffusion of Na and K in Blue Phosphorene Anodes.

PubMed

Mukherjee, Sankha; Kavalsky, Lance; Singh, Chandra Veer

2018-03-14

In the wake of blue phosphorene's (BP) computational discovery and experimental realization, it has emerged as a versatile material with interesting optical, electrical, and mechanical properties. In this study, using first principles density functional theory calculations, we have investigated the adsorption and diffusion of Na and K over monolayer BP to assess its suitability as Na-ion and K-ion battery anodes. The optimized adsorption energies were found to be -0.96 eV for Na and -1.54 eV for K, which are sufficiently large to ensure stability and safety during operation. In addition, BP could adsorb Na and K atoms up to a stoichiometric ratio of 1:1 which yields a high storage capacity of 865 mA h/g for both adatom species. Through examination of the electronic structure and projected density of states of BP as a function of Na/K concentration, we predict that the band gap of the system increasingly shrinks, and in the case of maximum K adsorption, the band gap diminishes completely. Additionally, the diffusion of Na and K over BP is observed to be ultrafast, especially for K, and anisotropic with modest energy barriers of 0.11 and 0.093 eV for Na and K, respectively. Building upon these findings, we employed vibrational analysis techniques with transition state theory to incorporate kinetic effects and predicted a diffusivity of 7.2 × 10 -5 cm 2 /s for Na and 8.58 × 10 -5 cm 2 /s for K on BP. Given these advantages, that is, ultrahigh capacity, electrical conductivity, and high Na/K diffusivity, we conclude that BP can be considered as an excellent candidate for anodes in Na- and K-ion batteries.

Lithium Transport in an Amorphous Li xSi Anode Investigated by Quasi-elastic Neutron Scattering

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

Sacci, Robert L.; Lehmann, Michelle L.; Diallo, Souleymane O.

Here, we demonstrate the room temperature mechanochemical synthesis of highly defective Li xSi anode materials and characterization of the Li transport. We probed the Li + self-diffusion using quasi-elastic neutron scattering (QENS) to measure the Li self-diffusion in the alloy. Li diffusion was found to be significantly greater (3.0 × 10 –6 cm 2 s –1) than previously measured crystalline and electrochemically made Li–Si alloys; the energy of activation was determined to be 0.20 eV (19 kJ mol –1). Amorphous Li–Si structures are known to have superior Li diffusion to their crystalline counterparts; therefore, the isolation and stabilization of defectivemore » Li–Si structures may improve the utility of Si anodes for Li-ion batteries.« less

The diffusivity and solubility of deuterium in a high chromium martensitic steel

NASA Astrophysics Data System (ADS)

Forcey, K. S.; Iordanova, I.; Yaneva, M.

1997-01-01

The permeability, diffusivity and solubility of deuterium in the martensitic stainless steel MANET II have been studied in the temperature range 194-465°C by applying a time dependent gas-phase permeation technique. It was found that the temperature dependence of diffusivity and solubility could not be described by a simple Arrhenius expression over the entire temperature range investigated. At lower temperatures (below about 330°C) the diffusivity was found to be greatly reduced by the effects of trapping. Oriani's model has been applied to obtain the trapping energy and number density of the traps as well as the relative amounts of deuterium dissolved at lattice and trap sites. It is suggested that the most likely sites for trapping are at interfaces between the martensitic laths and between second phase particles and the surrounding metal matrix.

Ab initio study of the adsorption, diffusion, and intercalation of alkali metal atoms on the (0001) surface of the topological insulator Bi{sub 2}Se{sub 3}

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

Ryabishchenkova, A. G., E-mail: ryaange@gmail.com; Otrokov, M. M.; Kuznetsov, V. M.

2015-09-15

Ab initio study of the adsorption, diffusion, and intercalation of alkali metal adatoms on the (0001) step surface of the topological insulator Bi{sub 2}Se{sub 3} has been performed for the case of low coverage. The calculations of the activation energies of diffusion of adatoms on the surface and in van der Waals gaps near steps, as well as the estimate of diffusion lengths, have shown that efficient intercalation through steps is possible only for Li and Na. Data obtained for K, Rb, and Cs atoms indicate that their thermal desorption at high temperatures can occur before intercalation. The results havemore » been discussed in the context of existing experimental data.« less

Lithium Transport in an Amorphous Li xSi Anode Investigated by Quasi-elastic Neutron Scattering

DOE PAGES

Sacci, Robert L.; Lehmann, Michelle L.; Diallo, Souleymane O.; ...

2017-04-27

Here, we demonstrate the room temperature mechanochemical synthesis of highly defective Li xSi anode materials and characterization of the Li transport. We probed the Li + self-diffusion using quasi-elastic neutron scattering (QENS) to measure the Li self-diffusion in the alloy. Li diffusion was found to be significantly greater (3.0 × 10 –6 cm 2 s –1) than previously measured crystalline and electrochemically made Li–Si alloys; the energy of activation was determined to be 0.20 eV (19 kJ mol –1). Amorphous Li–Si structures are known to have superior Li diffusion to their crystalline counterparts; therefore, the isolation and stabilization of defectivemore » Li–Si structures may improve the utility of Si anodes for Li-ion batteries.« less

Compact Models for Defect Diffusivity in Semiconductor Alloys.

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

Wright, Alan F.; Modine, Normand A.; Lee, Stephen R.

Predicting transient effects caused by short - pulse neutron irradiation of electronic devices is an important part of Sandia's mission. For example , predicting the diffusion of radiation - induced point defects is needed with in Sandia's Qualification Alternative to the Sandia Pulsed Reactor (QASPR) pro gram since defect diffusion mediates transient gain recovery in QASPR electronic devices. Recently, the semiconductors used to fabricate radiation - hard electronic devices have begun to shift from silicon to III - V compounds such as GaAs, InAs , GaP and InP . An advantage of this shift is that it allows engineers tomore » optimize the radiation hardness of electronic devices by using alloy s such as InGaAs and InGaP . However, the computer codes currently being used to simulate transient radiation effects in QASP R devices will need to be modified since they presume that defect properties (charge states, energy levels, and diffusivities) in these alloys do not change with time. This is not realistic since the energy and properties of a defect depend on the types of atoms near it and , therefore, on its location in the alloy. In particular, radiation - induced defects are created at nearly random locations in an alloy and the distribution of their local environments - and thus their energies and properties - evolves with time as the defects diffuse through the alloy . To incorporate these consequential effects into computer codes used to simulate transient radiation effects, we have developed procedures to accurately compute the time dependence of defect energies and properties and then formulate them within compact models that can be employed in these computer codes. In this document, we demonstrate these procedures for the case of the highly mobile P interstitial (I P ) in an InGaP alloy. Further dissemination only as authorized to U.S. Government agencies and their contractors; other requests shall be approved by the originating facility or higher DOE programmatic authority.« less

Determination of oxygen diffusion kinetics during thin film ruthenium oxidation

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

Coloma Ribera, R., E-mail: r.colomaribera@utwente.nl; Kruijs, R. W. E. van de; Yakshin, A. E.

2015-08-07

In situ X-ray reflectivity was used to reveal oxygen diffusion kinetics for thermal oxidation of polycrystalline ruthenium thin films and accurate determination of activation energies for this process. Diffusion rates in nanometer thin RuO{sub 2} films were found to show Arrhenius behaviour. However, a gradual decrease in diffusion rates was observed with oxide growth, with the activation energy increasing from about 2.1 to 2.4 eV. Further exploration of the Arrhenius pre-exponential factor for diffusion process revealed that oxidation of polycrystalline ruthenium joins the class of materials that obey the Meyer-Neldel rule.

Diffuse galactic gamma rays at intermediate and high latitudes. I. Constraints on the ISM properties

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

Cholis, Ilias; Tavakoli, Maryam; Evoli, Carmelo

2012-05-01

We study the high latitude (|b| > 10°) diffuse γ-ray emission in the Galaxy in light of the recently published data from the Fermi collaboration at energies between 100 MeV and 100 GeV. The unprecedented accuracy in these measurements allows to probe and constrain the properties of sources and propagation of cosmic rays (CRs) in the Galaxy, as well as confirming conventional assumptions made on the interstellar medium (ISM). Using the publicly available DRAGON code, that has been shown to reproduce local measurements of CRs, we study assumptions made in the literature on atomic (HI) and molecular hydrogen (H2) gasmore » distributions in the ISM, and non spatially uniform models of diffusion in the Galaxy. By performing a combined analysis of CR and γ-ray spectra, we derive constraints on the properties of the ISM gas distribution and the vertical scale height of galactic CR diffusion, which may have implications also on indirect Dark Matter detection. We also discuss some of the possible interpretations of the break at high rigidity in CR protons and helium spectra, recently observed by PAMELA and their impact on γ-rays.« less

Transport of carbon ion test particles and hydrogen recycling in the plasma of the Columbia tokamak HBT'' (High Beta Tokamak)

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

Wang, Jian-Hua.

Carbon impurity ion transport is studied in the Columbia High Beta Tokamak (HBT), using a carbon tipped probe which is inserted into the plasma (n{sub e} {approx} 1 {minus} 5 {times} 10{sup 14} (cm{sup {minus}3}), T{sub e} {approx} 4 {minus} 10 (eV), B{sub t} {approx} 0.2 {minus} 0.4(T)). Carbon impurity light, mainly the strong lines of C{sub II}(4267A, emitted by the C{sup +} ions) and C{sub III} (4647A, emitted by the C{sup ++} ions), is formed by the ablation or sputtering of plasma ions and by the discharge of the carbon probe itself. The diffusion transport of the carbon ionsmore » is modeled by measuring the space-and-time dependent spectral light emission of the carbon ions with a collimated optical beam and photomultiplier. The point of emission can be observed in such a way as to sample regions along and transverse to the toroidal magnetic field. The carbon ion diffusion coefficients are obtained by fitting the data to a diffusion transport model. It is found that the diffusion of the carbon ions is classical'' and is controlled by the high collisionality of the HBT plasma; the diffusion is a two-dimensional problem and the expected dependence on the charge of the impurity ion is observed. The measurement of the spatial distribution of the H{sub {alpha}} emissivity was obtained by inverting the light signals from a 4-channel polychromator, the data were used to calculate the minor-radial influx, the density, and the recycling time of neutral hydrogen atoms or molecules. The calculation shows that the particle recycling time {tau}{sub p} is comparable with the plasma energy confinement time {tau}{sub E}; therefore, the recycling of the hot plasma ions with the cold neutrals from the walls is one of the main mechanisms for loss of plasma energy.« less

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

Ailavajhala, Mahesh S.; Mitkova, Maria; Gonzalez-Velo, Yago

We explore the radiation induced effects in thin films from the Ge-Se to Ge-Te systems accompanied with silver radiation induced diffusion within these films, emphasizing two distinctive compositional representatives from both systems containing a high concentration of chalcogen or high concentration of Ge. The studies are conducted on blanket chalcogenide films or on device structures containing also a silver source. Data about the electrical conductivity as a function of the radiation dose were collected and discussed based on material characterization analysis. Raman Spectroscopy, X-ray Diffraction Spectroscopy, and Energy Dispersive X-ray Spectroscopy provided us with data about the structure, structural changesmore » occurring as a result of radiation, molecular formations after Ag diffusion into the chalcogenide films, Ag lateral diffusion as a function of radiation and the level of oxidation of the studied films. Analysis of the electrical testing suggests application possibilities of the studied devices for radiation sensing for various conditions.« less

Lithium-ion diffusion mechanisms in the battery anode material Li(1+x)V(1-x)O₂.

PubMed

Panchmatia, Pooja M; Armstrong, A Robert; Bruce, Peter G; Islam, M Saiful

2014-10-21

Layered Li(1+x)V(1-x)O2 has attracted recent interest as a potential low voltage and high energy density anode material for lithium-ion batteries. A greater understanding of the lithium-ion transport mechanisms is important in optimising such oxide anodes. Here, stoichiometric LiVO2 and Li-rich Li1.07V0.93O2 are investigated using atomistic modelling techniques. Lithium-ion migration is not found in LiVO2, which has also previously shown to be resistant to lithium intercalation. Molecular dynamics simulations of lithiated non-stoichiometric Li(1.07+y)V0.93O2 suggest cooperative interstitial Li(+) diffusion with favourable migration barriers and diffusion coefficients (D(Li)), which are facilitated by the presence of lithium in the transition metal layers; such transport behaviour is important for high rate performance as a battery anode.

Quantum Monte Carlo for atoms and molecules

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

Barnett, R.N.

1989-11-01

The diffusion quantum Monte Carlo with fixed nodes (QMC) approach has been employed in studying energy-eigenstates for 1--4 electron systems. Previous work employing the diffusion QMC technique yielded energies of high quality for H{sub 2}, LiH, Li{sub 2}, and H{sub 2}O. Here, the range of calculations with this new approach has been extended to include additional first-row atoms and molecules. In addition, improvements in the previously computed fixed-node energies of LiH, Li{sub 2}, and H{sub 2}O have been obtained using more accurate trial functions. All computations were performed within, but are not limited to, the Born-Oppenheimer approximation. In our computations,more » the effects of variation of Monte Carlo parameters on the QMC solution of the Schroedinger equation were studied extensively. These parameters include the time step, renormalization time and nodal structure. These studies have been very useful in determining which choices of such parameters will yield accurate QMC energies most efficiently. Generally, very accurate energies (90--100% of the correlation energy is obtained) have been computed with single-determinant trail functions multiplied by simple correlation functions. Improvements in accuracy should be readily obtained using more complex trial functions.« less

Gibbs Free-Energy Gradient along the Path of Glucose Transport through Human Glucose Transporter 3.

PubMed

Liang, Huiyun; Bourdon, Allen K; Chen, Liao Y; Phelix, Clyde F; Perry, George

2018-06-11

Fourteen glucose transporters (GLUTs) play essential roles in human physiology by facilitating glucose diffusion across the cell membrane. Due to its central role in the energy metabolism of the central nervous system, GLUT3 has been thoroughly investigated. However, the Gibbs free-energy gradient (what drives the facilitated diffusion of glucose) has not been mapped out along the transport path. Some fundamental questions remain. Here we present a molecular dynamics study of GLUT3 embedded in a lipid bilayer to quantify the free-energy profile along the entire transport path of attracting a β-d-glucose from the interstitium to the inside of GLUT3 and, from there, releasing it to the cytoplasm by Arrhenius thermal activation. From the free-energy profile, we elucidate the unique Michaelis-Menten characteristics of GLUT3, low K M and high V MAX , specifically suitable for neurons' high and constant demand of energy from their low-glucose environments. We compute GLUT3's binding free energy for β-d-glucose to be -4.6 kcal/mol in agreement with the experimental value of -4.4 kcal/mol ( K M = 1.4 mM). We also compute the hydration energy of β-d-glucose, -18.0 kcal/mol vs the experimental data, -17.8 kcal/mol. In this, we establish a dynamics-based connection from GLUT3's crystal structure to its cellular thermodynamics with quantitative accuracy. We predict equal Arrhenius barriers for glucose uptake and efflux through GLUT3 to be tested in future experiments.

Characterization and modeling of low energy ion-induced damage in III-V semiconductors

NASA Astrophysics Data System (ADS)

Chen, Ching-Hui

1997-11-01

Low energy ion-induced damage (sub-keV) created during dry etching processes can extend quite deeply into materials. A systematic study on the deep penetration of dry etch-induced damage is necessary to improve device performance and helpful in further understanding the nature of defect propagation in semiconductors. In this study, a phenomenological model of dry etching damage that includes both effects of ion channeling and defect diffusion has been developed. It underscores that in addition to ion channeling, enhanced defect diffusion also plays an important role in establishing the damage profile. Further, the enhanced diffusion of dry etch- induced damage was experimentally observed for the first time by investigating the influences of concurrent above- bandgap laser illumination and low energy Ar+ ion bombardment on the damage profiles of GaAs/AlGaAs and InP-GaAs/InP heterostructures. The results indicate that non-radiative recombination of electron and hole pairs at defect sites is responsible for the observed radiation enhanced diffusion. DLTS measurements are also employed to characterize the nature of the enhanced diffusion in n-GaAs and reveal that a major component of the ion- induced defects is associated with primary point defects. Using the better understanding of the damage propagation in dry etched materials, a thin layer of low temperature grown GaAs (~200A) was utilized to stop defect propagation during dry etching process. This approach has been successfully applied to reduce ion damage that would occur during the formation of a dry-etch gate recess of a high electron mobility transistor. Finally, some future experiments are proposed and conceptually described, which would further clarify some of the many outstanding issues in the understanding and mitigation of etch- induced damage.

Water diffusion in silicate glasses: the effect of glass structure

NASA Astrophysics Data System (ADS)

Kuroda, M.; Tachibana, S.

2016-12-01

Water diffusion in silicate melts (glasses) is one of the main controlling factors of magmatism in a volcanic system. Water diffusivity in silicate glasses depends on its own concentration. However, the mechanism causing those dependences has not been fully understood yet. In order to construct a general model for water diffusion in various silicate glasses, we performed water diffusion experiments in silica glass and proposed a new water diffusion model [Kuroda et al., 2015]. In the model, water diffusivity is controlled by the concentration of both main diffusion species (i.e. molecular water) and diffusion pathways, which are determined by the concentrations of hydroxyl groups and network modifier cations. The model well explains the water diffusivity in various silicate glasses from silica glass to basalt glass. However, pre-exponential factors of water diffusivity in various glasses show five orders of magnitude variations although the pre-exponential factor should ideally represent the jump frequency and the jump distance of molecular water and show a much smaller variation. Here, we attribute the large variation of pre-exponential factors to a glass structure dependence of activation energy for molecular water diffusion. It has been known that the activation energy depends on the water concentration [Nowak and Behrens, 1997]. The concentration of hydroxyls, which cut Si-O-Si network in the glass structure, increases with water concentration, resulting in lowering the activation energy for water diffusion probably due to more fragmented structure. Network modifier cations are likely to play the same role as water. With taking the effect of glass structure into account, we found that the variation of pre-exponential factors of water diffusivity in silicate glasses can be much smaller than the five orders of magnitude, implying that the diffusion of molecular water in silicate glasses is controlled by the same atomic process.

Time of Flight Electrochemistry: Diffusion Coefficient Measurements Using Interdigitated Array (IDA) Electrodes

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

Liu, Fei; Kolesov, Grigory; Parkinson, Bruce A.

2014-09-26

A simple and straightforward method for measuring diffusion coefficients using interdigitated array (IDA) electrodes is reported. The method does not require that the exact electrode area be known but depends only the size of the gap between the IDA electrode pairs. Electroactive molecules produced at the generator electrode of the IDA by a voltage step or scan can diffuse to the collector electrode and the time delay before the current for the reverse electrochemical reaction is detected at the collector is used to calculate the diffusion coefficient. The measurement of the diffusion rate of Ru(NH3)6+2 in aqueous solution has beenmore » used as an example measuring diffusion coefficients using this method. Additionally, a digital simulation of the electrochemical response of the IDA electrodes was used to simulate the entire current/voltage/time behavior of the system and verify the experimentally measured diffusion coefficients. This work was supported as part of the Center for Molecular Electrocatalysis, an Energy Frontier Research Center funded by the Department of Energy, Office of Science, Office of Basic Energy Sciences.« less

Self-diffusion in MgO--a density functional study.

PubMed

Runevall, Odd; Sandberg, Nils

2011-08-31

Density functional theory calculations have been performed to study self-diffusion in magnesium oxide, a model material for a wide range of ionic compounds. Formation energies and entropies of Schottky defects and divacancies were obtained by means of total energy and phonon calculations in supercell configurations. Transition state theory was used to estimate defect migration rates, with migration energies taken from static calculations, and the corresponding frequency factors estimated from the phonon spectrum. In all static calculations we corrected for image effects using either a multipole expansion or an extrapolation to the low concentration limit. It is shown that both methods give similar results. The results for self-diffusion of Mg and O confirm the previously established picture, namely that in materials of nominal purity, Mg diffuses extrinsically by a single vacancy mechanism, while O diffuses intrinsically by a divacancy mechanism. Quantitatively, the current results are in very good agreement with experiments concerning O diffusion, while for Mg the absolute diffusion rate is generally underestimated by a factor of 5-10. The reason for this discrepancy is discussed.

Dynamics of the diffusive DM-DE interaction – Dynamical system approach

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

Haba, Zbigniew; Stachowski, Aleksander; Szydłowski, Marek, E-mail: zhab@ift.uni.wroc.pl, E-mail: aleksander.stachowski@uj.edu.pl, E-mail: marek.szydlowski@uj.edu.pl

We discuss dynamics of a model of an energy transfer between dark energy (DE) and dark matter (DM) . The energy transfer is determined by a non-conservation law resulting from a diffusion of dark matter in an environment of dark energy. The relativistic invariance defines the diffusion in a unique way. The system can contain baryonic matter and radiation which do not interact with the dark sector. We treat the Friedman equation and the conservation laws as a closed dynamical system. The dynamics of the model is examined using the dynamical systems methods for demonstration how solutions depend on initialmore » conditions. We also fit the model parameters using astronomical observation: SNIa, H ( z ), BAO and Alcock-Paczynski test. We show that the model with diffuse DM-DE is consistent with the data.« less

Cosmic-ray effects on diffuse gamma-ray measurements.

NASA Technical Reports Server (NTRS)

Fishman, G. J.

1972-01-01

Evaluation of calculations and experimental evidence from 600-MeV proton irradiation indicating that cosmic-ray-induced radioactivity in detectors used to measure the diffuse gamma-ray background produces a significant counting rate in the energy region around 1 MeV. It is concluded that these counts may be responsible for the observed flattening of the diffuse photon spectrum at this energy.

Kinetic energy dependence of carrier diffusion in a GaAs epilayer studied by wavelength selective PL imaging

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

Zhang, S.; Su, L. Q.; Kon, J.

Photoluminescence (PL) imaging has been shown to be an efficient technique for investigating carrier diffusion in semiconductors. In the past, the measurement was typically carried out by measuring at one wavelength (e.g., at the band gap) or simply the whole emission band. At room temperature in a semiconductor like GaAs, the band-to-band PL emission may occur in a spectral range over 200 meV, vastly exceeding the average thermal energy of about 26 meV. To investigate the potential dependence of the carrier diffusion on the carrier kinetic energy, we performed wavelength selective PL imaging on a GaAs double hetero-structure in amore » spectral range from about 70 meV above to 50 meV below the bandgap, extracting the carrier diffusion lengths at different PL wavelengths by fitting the imaging data to a theoretical model. The results clearly show that the locally generated carriers of different kinetic energies mostly diffuse together, maintaining the same thermal distribution throughout the diffusion process. Potential effects related to carrier density, self-absorption, lateral wave-guiding, and local heating are also discussed.« less

Phase transformation from cubic ZnS to hexagonal ZnO by thermal annealing

NASA Astrophysics Data System (ADS)

Mahmood, K.; Asghar, M.; Amin, N.; Ali, Adnan

2015-03-01

We have investigated the mechanism of phase transformation from ZnS to hexagonal ZnO by high-temperature thermal annealing. The ZnS thin films were grown on Si (001) substrate by thermal evaporation system using ZnS powder as source material. The grown films were annealed at different temperatures and characterized by X-ray diffraction (XRD), photoluminescence (PL), four-point probe, scanning electron microscope (SEM) and energy dispersive X-ray diffraction (EDX). The results demonstrated that as-deposited ZnS film has mixed phases but high-temperature annealing leads to transition from ZnS to ZnO. The observed result can be explained as a two-step process: (1) high-energy O atoms replaced S atoms in lattice during annealing process, and (2) S atoms diffused into substrate and/or diffused out of the sample. The dissociation energy of ZnS calculated from the Arrhenius plot of 1000/T versus log (resistivity) was found to be 3.1 eV. PL spectra of as-grown sample exhibits a characteristic green emission at 2.4 eV of ZnS but annealed samples consist of band-to-band and defect emission of ZnO at 3.29 eV and 2.5 eV respectively. SEM and EDX measurements were additionally performed to strengthen the argument.

Pressure retarded osmosis as a controlling system for traditional renewables

NASA Astrophysics Data System (ADS)

Carravetta, Armando; Fecarotta, Oreste; La Rocca, Michele; Martino, Riccardo

2015-04-01

Pressure retarded osmosis (PRO) is a viable but still not diffused form of renewable energy (see Maisonneuve et al., 2015 for a recent literature review). In PRO, water from a low salinity feed solution permeates through a membrane into a pressurized, high salinity draw solution, giving rise to a positive pressure drop; then energy is obtained by depressurizing the permeate through a hydro-turbine and brackish water is discharged. Many technological, environmental and economical aspects are obstacles in the diffusion of PRO, like the vulnerability of the membranes to fouling, the impact of the brackish water on the local marine environment, the high cost of membranes, etc. We are interested in the use of PRO as a combined form of energy with other renewable energy source like solar, wind or mini hydro in water supply networks (WSN). For the wide diffusion of renewables one of the major concerns of commercial power companies is to obtain very stable form of energy to comply with prescriptions of electricity grid operators and with the instant energy demand curve. Renewables are generally very variable form of energy, for the influence of climatic conditions on available power, and of the fluctuation in water demand in WSN. PRO is a very flexible technology where with appropriate turbines and control system power can be varied continuously to compensate for variation of other source of energy. Therefore, PRO is suitable to be used as a balancing system for commercial power system. We will present a simulation of the performance of a PRO used in combination with three different renewables. In the first two scenarios PRO compensate the difference between energy demand and energy production of a solar power plant and hydro power plant in a WSN. In the third scenario PRO is used to compensate daily variation of energy production in a wind power plant. Standard curves of energy production and energy demand for southern Italy are used. In order to control PRO production an appropriate hydro turbine system is necessary. Therefore, pumps as turbine (PAT) are used in alternative to a classical hydraulic turbine (Carravetta et al., 2013). PAT can be easily regulated by hydraulic system, of by an inverter, granting the necessary flexibility of energy production with a sensible reduction of machinery cost. Maisonneuve J, Pillay P, Laflamme C.B. Pressure-retarded osmotic power system model considering non-ideal effects. Renewable Energy. 2015; 75(3): 416-424. Carravetta A, Del Giudice G, Fecarotta O, Ramos HM. Pump as Turbine (PAT) Design in Water Distribution Network by System Effectiveness. Water. 2013; 5(3):1211-1225.

Energy: the microfluidic frontier.

PubMed

Sinton, David

2014-09-07

Global energy is largely a fluids problem. It is also large-scale, in stark contrast to microchannels. Microfluidic energy technologies must offer either massive scalability or direct relevance to energy processes already operating at scale. We have to pick our fights. Highlighted here are the exceptional opportunities I see, including some recent successes and areas where much more attention is needed. The most promising directions are those that leverage high surface-to-volume ratios, rapid diffusive transport, capacity for high temperature and high pressure experiments, and length scales characteristic of microbes and fluids (hydrocarbons, CO2) underground. The most immediate areas of application are where information is the product; either fluid sample analysis (e.g. oil analysis); or informing operations (e.g. CO2 transport in microporous media). I'll close with aspects that differentiate energy from traditional microfluidics applications, the uniquely important role of engineering in energy, and some thoughts for the research community forming at the nexus of lab-on-a-chip and energy--a microfluidic frontier.

Lateral diffusion contributes to FRET from lanthanide-tagged membrane proteins

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

Lan, Tien-Hung; Wu, Guangyu; Lambert, Nevin A., E-mail: nelambert@gru.edu

2015-08-14

Diffusion can enhance Förster resonance energy transfer (FRET) when donors or acceptors diffuse distances that are similar to the distances separating them during the donor's excited state lifetime. Lanthanide donors remain in the excited state for milliseconds, which makes them useful for time-resolved FRET applications but also allows time for diffusion to enhance energy transfer. Here we show that diffusion dramatically enhances FRET between membrane proteins labeled with lanthanide donors. This phenomenon complicates interpretation of experiments that use long-lived donors to infer association or proximity of mobile membrane proteins, but also offers a method of monitoring diffusion in membrane domainsmore » in real time in living cells. - Highlights: • Diffusion enhances TR-FRET from membrane proteins labeled with lanthanide donors. • Diffusion-dependent FRET can overshadow FRET due to oligomerization or clustering. • FRET studies using lanthanide-tagged membrane proteins should consider diffusion. • FRET from lanthanide donors can be used to monitor membrane protein diffusion.« less

Effect of the magnetism of impurities on their diffusion in metals: Bulk diffusion of iron, cobalt, and rhodium in iridium single crystals

NASA Astrophysics Data System (ADS)

Klotsman, S. M.; Tatarinova, G. N.

2008-12-01

The coefficients and parameters of the temperature dependences of the coefficients of bulk diffusion of Fe, Co, Rh, and Au atomic probes (APs) in iridium single crystals (mono-Ir) have been determined from the diffusion profiles obtained using secondary-ion mass spectrometry of the diffusion zones. The enthalpies of activation of diffusion of Fe, Co, and Rh APs are considerably lower than the enthalpy of activation of selfdiffusion in mono-Ir. This is caused by the negative contributions of the intraatomic exchange energy and energy of relaxation of the environment of the d transition APs to the enthalpy of interaction of magnetically active APs with the vacancies in the iridium lattice. The interaction energy of partners in such complexes and the relationships between the magnetic moments of d transition APs in complexes with vacancies have been estimated. The Rh APs in complexes with vacancies in iridium possess stable magnetic moments.

Magnetic diffusion and flare energy buildup

NASA Technical Reports Server (NTRS)

Wu, S. T.; Yin, C. L.; Yang, W.-H.

1992-01-01

Photospheric motion shears or twists solar magnetic fields to increase magnetic energy in the corona, because this process may change a current-free state of a coronal field to force-free states which carry electric current. This paper analyzes both linear and nonlinear 2D force-free magnetic field models and derives relations of magnetic energy buildup with photospheric velocity field. When realistic data of solar magnetic field and photospheric velocity field are used, it is found that 3-4 hours are needed to create an amount of free magnetic energy which is of the order of the current-free field energy. Furthermore, the paper studies situations in which finite magnetic diffusivities in photospheric plasma are introduced. The shearing motion increases coronal magnetic energy, while the photospheric diffusion reduces the energy. The variation of magnetic energy in the coronal region, then, depends on which process dominates.

PITCH-ANGLE SCATTERING: RESONANCE VERSUS NONRESONANCE, A BASIC TEST OF THE QUASILINEAR DIFFUSIVE RESULT

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

Ragot, B. R.

2012-01-01

Due to the very broad range of the scales available for the development of turbulence in space and astrophysical plasmas, the energy at the resonant scales of wave-particle interaction often constitutes only a tiny fraction of the total magnetic turbulent energy. Despite the high efficiency of resonant wave-particle interaction, one may therefore question whether resonant interaction really is the determining interaction process between particles and turbulent fields. By evaluating and comparing resonant and nonresonant effects in the frame of a quasilinear calculation, the dominance of resonance is here put to the test. By doing so, a basic test of themore » classical resonant quasilinear diffusive result for the pitch-angle scattering of charged energetic particles is also performed.« less

Large Eddy Simulation of a Supercritical Turbulent Mixing Layer

NASA Astrophysics Data System (ADS)

Sheikhi, Reza; Hadi, Fatemeh; Safari, Mehdi

2017-11-01

Supercritical turbulent flows are relevant to a wide range of applications such as supercritical power cycles, gas turbine combustors, rocket propulsion and internal combustion engines. Large eddy simulation (LES) analysis of such flows involves solving mass, momentum, energy and scalar transport equations with inclusion of generalized diffusion fluxes. These equations are combined with a real gas equation of state and the corresponding thermodynamic mixture variables. Subgrid scale models are needed for not only the conventional convective terms but also the additional high pressure effects arising due to the nonlinearity associated with generalized diffusion fluxes and real gas equation of state. In this study, LES is carried out to study the high pressure turbulent mixing of methane with carbon dioxide in a temporally developing mixing layer under supercritical condition. LES results are assessed by comparing with data obtained from direct numerical simulation (DNS) of the same layer. LES predictions agree favorably with DNS data and represent several key supercritical turbulent flow features such as high density gradient regions. Supported by DOE Grant SC0017097; computational support is provided by DOE National Energy Research Scientific Computing Center.

High-frequency electrostatic waves in the magnetosphere.

NASA Technical Reports Server (NTRS)

Young, T. S. T.

1973-01-01

High-frequency electrostatic microinstabilities in magnetospheric plasmas are considered in detail. Rather special plasma parameters are found to be required to match the theoretical wave spectrum with satellite observations in the magnetosphere. In particular, it is necessary to have a cold and a warm species of electrons such that (1) the warm component has an anomalous velocity distribution function that is nonmonotonic in the perpendicular component of velocity and is the source of free energy driving the instabilities, (2) the density ratio of the cold component to the hot component is greater than about 0.01, and (3) the temperature ratio of the two components for cases of high particle density is no less than 0.1. These requirements and the corresponding instability criteria are satisfied only in the trapping region; this is also the region in which the waves are most frequently observed. The range of unstable wavelengths and an estimate of the diffusion coefficient are also obtained. The wave are found to induce strong diffusion in velocity space for low-energy electrons during periods of moderate wave amplitude.

Permeation of oxygen through high purity, large grain silver

NASA Technical Reports Server (NTRS)

Outlaw, R. A.; Peregoy, W. K.; Hoflund, Gar B.

1987-01-01

The permeation of high purity, large grain Ag membranes by oxygen has been studied over the temperature range 400 to 800 C. The permeability was found to be quite linear and repeatable, but the magnitude was 3.2 times smaller than that determined by past research. Since previous investigators studied substantially less pure Ag and conducted experiments within much poorer vacuum environments (which indicates that their grain boundary density was much greater), the data presented here suggest oxygen transport through the membrane is primarily by grain boundary diffusion. The diffusivity measurements were found to exhibit two distinct linear regions, one above and one below a critical temperature of 630 C. The high-temperature data have an activation energy (11.1 kcal/mole) similar to that reported by others, but the low-temperature data have a higher activation energy (15.3 kcal/mole), which can be explained by impurity trapping in the grain boundaries. Vacuum desorption of the oxygen-saturated Ag was found to occur at a threshold of 630 C, which is consistent with the onset of increased mobility within the grain boundaries.

On the eddy-resolving capability of high-order discontinuous Galerkin approaches to implicit LES / under-resolved DNS of Euler turbulence

NASA Astrophysics Data System (ADS)

Moura, R. C.; Mengaldo, G.; Peiró, J.; Sherwin, S. J.

2017-02-01

We present estimates of spectral resolution power for under-resolved turbulent Euler flows obtained with high-order discontinuous Galerkin (DG) methods. The '1% rule' based on linear dispersion-diffusion analysis introduced by Moura et al. (2015) [10] is here adapted for 3D energy spectra and validated through the inviscid Taylor-Green vortex problem. The 1% rule estimates the wavenumber beyond which numerical diffusion induces an artificial dissipation range on measured energy spectra. As the original rule relies on standard upwinding, different Riemann solvers are tested. Very good agreement is found for solvers which treat the different physical waves in a consistent manner. Relatively good agreement is still found for simpler solvers. The latter however displayed spurious features attributed to the inconsistent treatment of different physical waves. It is argued that, in the limit of vanishing viscosity, such features might have a significant impact on robustness and solution quality. The estimates proposed are regarded as useful guidelines for no-model DG-based simulations of free turbulence at very high Reynolds numbers.

Kinetic Monte Carlo Simulation of Oxygen Diffusion in Ytterbium Disilicate

NASA Technical Reports Server (NTRS)

Good, Brian S.

2015-01-01

Silicon-based ceramic components for next-generation jet turbine engines offer potential weight savings, as well as higher operating temperatures, both of which lead to increased efficiency and lower fuel costs. Silicon carbide (SiC), in particular, offers low density, good strength at high temperatures, and good oxidation resistance in dry air. However, reaction of SiC with high-temperature water vapor, as found in the hot section of jet turbine engines in operation, can cause rapid surface recession, which limits the lifetime of such components. Environmental Barrier Coatings (EBCs) are therefore needed if long component lifetime is to be achieved. Rare earth silicates such as Yb2Si2O7 and Yb2SiO5 have been proposed for such applications; in an effort to better understand diffusion in such materials, we have performed kinetic Monte Carlo (kMC) simulations of oxygen diffusion in Ytterbium disilicate, Yb2- Si2O7. The diffusive process is assumed to take place via the thermally activated hopping of oxygen atoms among oxygen vacancy sites or among interstitial sites. Migration barrier energies are computed using density functional theory (DFT).

Morphology Effect on Proton Dynamics in Nafion® 117 and Sulfonated Polyether Ether Ketone

NASA Astrophysics Data System (ADS)

Leong, Jun Xing; Diño, Wilson Agerico; Ahmad, Azizan; Daud, Wan Ramli Wan; Kasai, Hideaki

2016-09-01

We report results of our experimental and theoretical studies on the dynamics of proton conductivity in Nafion® 117 and self-fabricated sulfonated polyether ether ketone (SPEEK) membranes. Knowing that the presence of water molecules in the diffusion process results in a lower energy barrier, we determined the diffusion barriers and corresponding tunneling probabilities of Nafion® 117 and SPEEK system using a simple theoretical model that excludes the medium (water molecules) in the initial calculations. We then propose an equation that relates the membrane conductivity to the tunneling probability. We recover the effect of the medium by introducing a correction term into the proposed equation, which takes into account the effect of the proton diffusion distance and the hydration level. We have also experimentally verified that the proposed equation correctly explain the difference in conductivity between Nafion® 117 and SPEEK. We found that membranes that are to be operated in low hydration environments (high temperatures) need to be designed with short diffusion distances to enhance and maintain high conductivity.

Carrier diffusion as a measure of carrier/exciton transfer rate in InAs/InGaAsP/InP hybrid quantum dot-quantum well structures emitting at telecom spectral range

NASA Astrophysics Data System (ADS)

Rudno-Rudziński, W.; Biegańska, D.; Misiewicz, J.; Lelarge, F.; Rousseau, B.; Sek, G.

2018-01-01

We investigate the diffusion of photo-generated carriers (excitons) in hybrid two dimensional-zero dimensional tunnel injection structures, based on strongly elongated InAs quantum dots (called quantum dashes, QDashes) of various heights, designed for emission at around 1.5 μm, separated by a 3.5 nm wide barrier from an 8 nm wide In0.64Ga0.36As0.78P0.22 quantum well (QW). By measuring the spectrally filtered real space images of the photoluminescence patterns with high resolution, we probe the spatial extent of the emission from QDashes. Deconvolution with the exciting light spot shape allows us to extract the carrier/exciton diffusion lengths. For the non-resonant excitation case, the diffusion length depends strongly on excitation power, pointing at carrier interactions and phonons as its main driving mechanisms. For the case of excitation resonant with absorption in the adjacent QW, the diffusion length does not depend on excitation power for low excitation levels since the generated carriers do not have sufficient excess kinetic energy. It is also found that the diffusion length depends on the quantum-mechanical coupling strength between QW and QDashes, controlled by changing the dash size. It influences the energy difference between the QDash ground state of the system and the quantum well levels, which affects the tunneling rates. When that QW-QDash level separation decreases, the probability of capturing excitons generated in the QW by QDashes increases, which is reflected by the decreased diffusion length from approx. 5 down to 3 μm.

Comparison of big event with calculations of the air shower development

NASA Technical Reports Server (NTRS)

Niwa, M.; Misaki, A.; Matano, T.

1985-01-01

The incidence of high energy hadrons and electron-photons in air showers at various stages of development is calculated. Numerical calculation is used to solve the diffusion equation for a nuclear cascade and analytical calculation for cascade shower induced gamma rays. From these calculations, one can get the longitudinal development of the high energy hadron and electron-photon components, and the energy spectra of these components at various depths of air shower development. The total number of hadrons (N sub H) and electron-photon components (N sub gamma) are related according to stages of the air shower development and primary energy. The relation of the total energy of hadron and electron-photon component above the threshold energy is given. The energy balance between both components is also a useful parameter to study high energy events accompanying air showers. The relation of N sub H and fractional hadronic energy E (sum E sub H sup gamma/sum E sub H sup gamma + Sum E sub gamma) is calculated. This relation is helpful to understand the stage of air shower development(t) and primary energy (E sub p).

Study of Li atom diffusion in amorphous Li3PO4 with neural network potential

NASA Astrophysics Data System (ADS)

Li, Wenwen; Ando, Yasunobu; Minamitani, Emi; Watanabe, Satoshi

2017-12-01

To clarify atomic diffusion in amorphous materials, which is important in novel information and energy devices, theoretical methods having both reliability and computational speed are eagerly anticipated. In the present study, we applied neural network (NN) potentials, a recently developed machine learning technique, to the study of atom diffusion in amorphous materials, using Li3PO4 as a benchmark material. The NN potential was used together with the nudged elastic band, kinetic Monte Carlo, and molecular dynamics methods to characterize Li vacancy diffusion behavior in the amorphous Li3PO4 model. By comparing these results with corresponding DFT calculations, we found that the average error of the NN potential is 0.048 eV in calculating energy barriers of diffusion paths, and 0.041 eV in diffusion activation energy. Moreover, the diffusion coefficients obtained from molecular dynamics are always consistent with those from ab initio molecular dynamics simulation, while the computation speed of the NN potential is 3-4 orders of magnitude faster than DFT. Lastly, the structure of amorphous Li3PO4 and the ion transport properties in it were studied with the NN potential using a large supercell model containing more than 1000 atoms. The formation of P2O7 units was observed, which is consistent with the experimental characterization. The Li diffusion activation energy was estimated to be 0.55 eV, which agrees well with the experimental measurements.

Effects of whistler mode hiss waves on the radiation belts structure during quiet times

NASA Astrophysics Data System (ADS)

Ripoll, J. F.; Santolik, O.; Reeves, G. D.; Kurth, W. S.; Denton, M.; Loridan, V.; Thaller, S. A.; Cunningham, G.; Kletzing, C.; Turner, D. L.; Henderson, M. G.; Ukhorskiy, S.; Drozdov, A.; Cervantes Villa, J. S.; Shprits, Y.

2017-12-01

We present dynamic Fokker-Planck simulations of the electron radiation belts and slot formation during the quiet days that can follow a storm. Simulations are made for all energies and L-shells between 2 and 6 in the view of recovering the observations of two particular events. Pitch angle diffusion is essential to energy structure of the belts and slot region. Pitch angle diffusion is computed from data-driven spatially and temporally-resolved whistler mode hiss wave and ambient plasma observations from the Van Allen Probes satellites. The simulations are performed either with a 3D formulation that uses pitch angle diffusion coefficients or with a simpler 1D Fokker-Planck equation based on losses computed from a lifetime. Validation is carried out globally against Magnetic Electron and Ion Spectrometer observations of the belts at all energy. Results are complemented with a sensitivity study involving different radial diffusion coefficients, electron lifetimes, and pitch angle diffusion coefficients. We discuss which models allow to recover the observed "S-shaped" energy-dependent inner boundary to the outer zone that results from the competition between diffusive radial transport and losses. Periods when the plasmasphere extends beyond L 5 favor long-lasting hiss losses from the outer belt. Through these simulations, we explain the full structure in energy and L-shell of the belts and the slot formation by hiss scattering during quiet storm recovery.

Oxygen exchange at gas/oxide interfaces: how the apparent activation energy of the surface exchange coefficient depends on the kinetic regime.

PubMed

Fielitz, Peter; Borchardt, Günter

2016-08-10

In the dedicated literature the oxygen surface exchange coefficient KO and the equilibrium oxygen exchange rate [Fraktur R] are considered to be directly proportional to each other regardless of the experimental circumstances. Recent experimental observations, however, contradict the consequences of this assumption. Most surprising is the finding that the apparent activation energy of KO depends dramatically on the kinetic regime in which it has been determined, i.e. surface exchange controlled vs. mixed or diffusion controlled. This work demonstrates how the diffusion boundary condition at the gas/solid interface inevitably entails a correlation between the oxygen surface exchange coefficient KO and the oxygen self-diffusion coefficient DO in the bulk ("on top" of the correlation between KO and [Fraktur R] for the pure surface exchange regime). The model can thus quantitatively explain the range of apparent activation energies measured in the different regimes: in the surface exchange regime the apparent activation energy only contains the contribution of the equilibrium exchange rate, whereas in the mixed or in the diffusion controlled regime the contribution of the oxygen self-diffusivity has also to be taken into account, which may yield significantly higher apparent activation energies and simultaneously quantifies the correlation KO ∝ DO(1/2) observed for a large number of oxides in the mixed or diffusion controlled regime, respectively.

Thermodynamics, Diffusion, and Structure of Mg2SiO4 forsterite grain boundaries from atomistic modeling

NASA Astrophysics Data System (ADS)

Adjaoud, O.; Marquardt, K.; Jahn, S.

2011-12-01

Most materials are not single crystals but consist of crystalline grains of various sizes, misorientated with respect to each other and joint by grain boundaries. The latter influence many of the material properties. For instance, grain boundaries are short circuits for diffusion and thus they strongly influence transport properties of materials such as electrical conductivity, or mineral growth rates, creep, or phase transform. Olivine is a major component of the Earth's upper mantle and therefore it is of considerable importance to study its physical and thermodynamic polycrystalline properties. In the present study, we have used molecular dynamics simulations to model thermodynamics, self-diffusion and structure of a series of [100] symmetric tilt grain boundaries in forsterite. The interactions between the atoms are modeled by an advanced ionic interaction potential (Jahn and Madden, 2007). The parameters of the potential are fitted to ab initio results. The model was optimized for the Ca-Mg-Al-Si-O system and shows good transferability in a wide range of pressures, temperatures, and compositions. Thermodynamics and structure were simulated at ambient conditions, and self-diffusion coefficients were determined at ambient pressure and temperatures of 1250, 1500, 1750, and 2000 K. We find that the energy and excess free volume of the grain boundaries in forsterite depend significantly on the misorientation angle of the grain boundary. One of our modeled structures is compared with an high-resolution transmission electron micrograph (HRTEM) (Heinemann et al., 2005). We relate our findings to previous studies of grain boundaries in ionic materials and in metals. For small misorientation angles (up to 22.1°), grain boundary structures consist of an array of c-edge dislocations as suggested by Heinemann et al. (2005) and their energies can be readily fit with the Read-Shockley dislocation model for grain boundaries. For high misorientation angles (32.1° and 60.8°), the cores of dislocations overlap and form repeated structural units. Similar to energies and excess free volumes, the self-diffusion coefficients of Mg and O depend significantly on the misorientation angle of the grain boundaries and they are well fitted with Arrhenius law. We compare our results to MgO grain boundary diffusion in forsterite derived from reaction rim growth experiments (Gardés and Heinrich, 2010).

Quantitative photography of intermittency in surface wave turbulence

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

Wright, W.; Budakian, R.; Putterman, S.J.

1997-12-31

At high amplitudes of excitation surface waves on water distribute their energy according to a Kolmogorov type of turbulent power spectrum. We have used diffusing light photography to measure the power spectrum and to quantify the presence of large structures in the turbulent state.

Effect of nickel on point defects diffusion in Fe – Ni alloys

DOE PAGES

Anento, Napoleon; Serra, Anna; Osetsky, Yury N.

2017-05-05

Iron-Nickel alloys are perspective alloys as nuclear energy structural materials because of their good radiation damage tolerance and mechanical properties. Understanding of experimentally observed features such as the effect of Ni content to radiation defects evolution is essential for developing predictive models of radiation. Recently an atomic-scale modelling study has revealed one particular mechanism of Ni effect related to the reduced mobility of clusters of interstitial atoms in Fe-Ni alloys. In this paper we present results of the microsecond-scale molecular dynamics study of point defects, i.e. vacancies and self-interstitial atoms, diffusion in Fe-Ni alloys. It is found that the additionmore » of Ni atoms affects diffusion processes: diffusion of vacancies is enhanced in the presence of Ni, whereas diffusion of interstitials is reduced and these effects increase at high Ni concentration and low temperature. As a result, the role of Ni solutes in radiation damage evolution in Fe-Ni alloys is discussed.« less

Magnetosphere-Ionosphere Energy Interchange in the Electron Diffuse Aurora

NASA Technical Reports Server (NTRS)

Khazanov, George V.; Glocer, Alex; Himwich, E. W.

2014-01-01

The diffuse aurora has recently been shown to be a major contributor of energy flux into the Earth's ionosphere. Therefore, a comprehensive theoretical analysis is required to understand its role in energy redistribution in the coupled ionosphere-magnetosphere system. In previous theoretical descriptions of precipitated magnetospheric electrons (E is approximately 1 keV), the major focus has been the ionization and excitation rates of the neutral atmosphere and the energy deposition rate to thermal ionospheric electrons. However, these precipitating electrons will also produce secondary electrons via impact ionization of the neutral atmosphere. This paper presents the solution of the Boltzman-Landau kinetic equation that uniformly describes the entire electron distribution function in the diffuse aurora, including the affiliated production of secondary electrons (E greater than 600 eV) and their ionosphere-magnetosphere coupling processes. In this article, we discuss for the first time how diffuse electron precipitation into the atmosphere and the associated secondary electron production participate in ionosphere-magnetosphere energy redistribution.

Network of Porosity Formed in Ultrafine-Grained Copper Produced by Equal Channel Angular Pressing

NASA Astrophysics Data System (ADS)

Ribbe, Jens; Baither, Dietmar; Schmitz, Guido; Divinski, Sergiy V.

2009-04-01

Radiotracer experiments on diffusion of Ni63 and Rb86 in severely deformed commercially pure copper (8 passes of equal channel angular pressing) reveal unambiguously the existence of ultrafast transport paths. A fraction of these paths remains in the material even after complete recrystallization. Scanning electron microscopy and focused ion beam techniques are applied. Deep grooves are found which are related to original high-energy interfaces. In-depth sectioning near corresponding triple junctions reveals clearly multiple microvoids or microcracks caused by the severe deformation. Long-range tracer penetration over tens of micrometers proves that these submicrometer-large defects are connected by highly diffusive paths and that they appear with significant frequency.

Arrhenius analysis of anisotropic surface self-diffusion on the prismatic facet of ice.

PubMed

Gladich, Ivan; Pfalzgraff, William; Maršálek, Ondřej; Jungwirth, Pavel; Roeselová, Martina; Neshyba, Steven

2011-11-28

We present an Arrhenius analysis of self-diffusion on the prismatic surface of ice calculated from molecular dynamics simulations. The six-site water model of Nada and van der Eerden was used in combination with a structure-based criterion for determining the number of liquid-like molecules in the quasi-liquid layer. Simulated temperatures range from 230 K-287 K, the latter being just below the melting temperature of the model, 289 K. Calculated surface diffusion coefficients agree with available experimental data to within quoted precision. Our results indicate a positive Arrhenius curvature, implying a change in the mechanism of self-diffusion from low to high temperature, with a concomitant increase in energy of activation from 29.1 kJ mol(-1) at low temperature to 53.8 kJ mol(-1) close to the melting point. In addition, we find that the surface self-diffusion is anisotropic at lower temperatures, transitioning to isotropic in the temperature range of 240-250 K. We also present a framework for self-diffusion in the quasi-liquid layer on ice that aims to explain these observations.

Determination of axial and lateral exciton diffusion length in GaN by electron energy dependent cathodoluminescence

NASA Astrophysics Data System (ADS)

Hocker, Matthias; Maier, Pascal; Jerg, Lisa; Tischer, Ingo; Neusser, Gregor; Kranz, Christine; Pristovsek, Markus; Humphreys, Colin J.; Leute, Robert A. R.; Heinz, Dominik; Rettig, Oliver; Scholz, Ferdinand; Thonke, Klaus

2016-08-01

We demonstrate the application of low-temperature cathodoluminescence (CL) with high lateral, depth, and spectral resolution to determine both the lateral (i.e., perpendicular to the incident primary electron beam) and axial (i.e., parallel to the electron beam) diffusion length of excitons in semiconductor materials. The lateral diffusion length in GaN is investigated by the decrease of the GaN-related luminescence signal when approaching an interface to Ga(In)N based quantum well stripes. The axial diffusion length in GaN is evaluated from a comparison of the results of depth-resolved CL spectroscopy (DRCLS) measurements with predictions from Monte Carlo simulations on the size and shape of the excitation volume. The lateral diffusion length was found to be (95 ± 40) nm for nominally undoped GaN, and the axial exciton diffusion length was determined to be (150 ± 25) nm. The application of the DRCLS method is also presented on a semipolar (11 2 ¯ 2 ) sample, resulting in a value of (70 ± 10) nm in p-type GaN.

Measuring the Local Diffusion Coefficient with H.E.S.S. Observations of Very High-Energy Electrons

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

Hooper, Dan; Linden, Tim

2017-11-20

The HAWC Collaboration has recently reported the detection of bright and spatially extended multi-TeV gamma-ray emission from Geminga, Monogem, and a handful of other nearby, middle-aged pulsars. The angular profile of the emission observed from these pulsars is surprising, in that it implies that cosmic-ray diffusion is significantly inhibited within ~25 pc of these objects, compared to the expectations of standard Galactic diffusion models. This raises the important question of whether the diffusion coefficient in the local interstellar medium is also low, or whether it is instead better fit by the mean Galactic value. Here, we utilize recent observations ofmore » the cosmic-ray electron spectrum (extending up to ~20 TeV) by the H.E.S.S. Collaboration to show that the local diffusion coefficient cannot be as low as it is in the regions surrounding Geminga and Monogem. Instead, we conclude that cosmic rays efficiently diffuse through the bulk of the local interstellar medium. Among other implications, this further supports the conclusion that pulsars significantly contribute to the observed positron excess.« less

Kinetics of Ta ions penetration into porous low-k dielectrics under bias-temperature stress

NASA Astrophysics Data System (ADS)

He, Ming; Ou, Ya; Wang, Pei-I.; Lu, Toh-Ming

2010-05-01

It is known that Ta, a popular diffusion barrier material, can itself penetrate into low-k dielectrics under bias-temperature stress. In this work, we derived a model which directly correlates the diffusivity of Ta ions to the rate of flatband voltage shift (FBS) of the Ta/methyl silsesquixane (MSQ)/Si capacitors. From our experimentally measured constant FBS rate, the Ta diffusivity and activation energy were determined. It appears that an increase in the porosity of MSQ film enhances the Ta diffusivity but does not affect the associated activation energy. This suggests the Ta ion diffusion is mainly through interconnected pore surfaces.

Influence of water on clumped-isotope bond reordering kinetics in calcite

NASA Astrophysics Data System (ADS)

Brenner, Dana C.; Passey, Benjamin H.; Stolper, Daniel A.

2018-03-01

Oxygen self-diffusion in calcite and many other minerals is considerably faster under wet conditions relative to dry conditions. Here we investigate whether this "water effect" also holds true for solid-state isotope exchange reactions that alter the abundance of carbonate groups with multiple rare isotopes ('clumped' isotope groups) via the process of solid-state bond reordering. We present clumped-isotope reordering rates for optical calcite heated under wet, high-pressure (100 MPa) conditions. We observe only modest increases in reordering rates under such conditions compared with rates for the same material reacted in dry CO2 under low-pressure conditions. Activation energies under wet, high-pressure conditions are indistinguishable from those for dry, low-pressure conditions, while rate constants are resolvably higher (up to ∼3 times) for wet, high-pressure relative to dry, low-pressure conditions in most of our interpretations of experimental results. This contrasts with the water effect for oxygen self-diffusion in calcite, which is associated with lower activation energies, and diffusion coefficients that are ≥103 times higher compared with dry (pure CO2) conditions in the temperature range of this study (385-450 °C). The water effect for clumped-isotopes leads to calculated apparent equilibrium temperatures ("blocking temperatures") for typical geological cooling rates that are only a few degrees higher than those for dry conditions, while O self-diffusion blocking temperatures in calcite grains are ∼150-200 °C lower in wet conditions compared with dry conditions. Since clumped-isotope reordering is a distributed process that occurs throughout the mineral volume, our clumped-isotope results support the suggestion of Labotka et al. (2011) that the water effect in calcite does not involve major changes in bulk (volume) diffusivity, but rather is primarily a surface phenomenon that facilitates oxygen exchange between the calcite surface and external fluids. We explore the mechanism(s) by which clumped isotope reordering rates may be modestly increased under wet, high-pressure conditions, including changes in defect concentrations in the near surface environment due to reactions at the water-mineral interface, and lattice deformation resulting from pressurization of samples.

A novel method for calculating the energy barriers for carbon diffusion in ferrite under heterogeneous stress

NASA Astrophysics Data System (ADS)

Tchitchekova, Deyana S.; Morthomas, Julien; Ribeiro, Fabienne; Ducher, Roland; Perez, Michel

2014-07-01

A novel method for accurate and efficient evaluation of the change in energy barriers for carbon diffusion in ferrite under heterogeneous stress is introduced. This method, called Linear Combination of Stress States, is based on the knowledge of the effects of simple stresses (uniaxial or shear) on these diffusion barriers. Then, it is assumed that the change in energy barriers under a complex stress can be expressed as a linear combination of these already known simple stress effects. The modifications of energy barriers by either uniaxial traction/compression and shear stress are determined by means of atomistic simulations with the Climbing Image-Nudge Elastic Band method and are stored as a set of functions. The results of this method are compared to the predictions of anisotropic elasticity theory. It is shown that, linear anisotropic elasticity fails to predict the correct energy barrier variation with stress (especially with shear stress) whereas the proposed method provides correct energy barrier variation for stresses up to ˜3 GPa. This study provides a basis for the development of multiscale models of diffusion under non-uniform stress.

A novel method for calculating the energy barriers for carbon diffusion in ferrite under heterogeneous stress.

PubMed

Tchitchekova, Deyana S; Morthomas, Julien; Ribeiro, Fabienne; Ducher, Roland; Perez, Michel

2014-07-21

A novel method for accurate and efficient evaluation of the change in energy barriers for carbon diffusion in ferrite under heterogeneous stress is introduced. This method, called Linear Combination of Stress States, is based on the knowledge of the effects of simple stresses (uniaxial or shear) on these diffusion barriers. Then, it is assumed that the change in energy barriers under a complex stress can be expressed as a linear combination of these already known simple stress effects. The modifications of energy barriers by either uniaxial traction/compression and shear stress are determined by means of atomistic simulations with the Climbing Image-Nudge Elastic Band method and are stored as a set of functions. The results of this method are compared to the predictions of anisotropic elasticity theory. It is shown that, linear anisotropic elasticity fails to predict the correct energy barrier variation with stress (especially with shear stress) whereas the proposed method provides correct energy barrier variation for stresses up to ∼3 GPa. This study provides a basis for the development of multiscale models of diffusion under non-uniform stress.

Real-space analysis of diffusion behavior and activation energy of individual monatomic ions in a liquid.

PubMed

Miyata, Tomohiro; Uesugi, Fumihiko; Mizoguchi, Teruyasu

2017-12-01

Investigation of the local dynamic behavior of atoms and molecules in liquids is crucial for revealing the origin of macroscopic liquid properties. Therefore, direct imaging of single atoms to understand their motions in liquids is desirable. Ionic liquids have been studied for various applications, in which they are used as electrolytes or solvents. However, atomic-scale diffusion and relaxation processes in ionic liquids have never been observed experimentally. We directly observe the motion of individual monatomic ions in an ionic liquid using scanning transmission electron microscopy (STEM) and reveal that the ions diffuse by a cage-jump mechanism. Moreover, we estimate the diffusion coefficient and activation energy for the diffusive jumps from the STEM images, which connect the atomic-scale dynamics to macroscopic liquid properties. Our method is the only available means to observe the motion, reactions, and energy barriers of atoms/molecules in liquids.

Revisited reaction-diffusion model of thermal desorption spectroscopy experiments on hydrogen retention in material

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

Guterl, Jerome, E-mail: jguterl@ucsd.edu; Smirnov, R. D.; Krasheninnikov, S. I.

Desorption phase of thermal desorption spectroscopy (TDS) experiments performed on tungsten samples exposed to flux of hydrogen isotopes in fusion relevant conditions is analyzed using a reaction-diffusion model describing hydrogen retention in material bulk. Two regimes of hydrogen desorption are identified depending on whether hydrogen trapping rate is faster than hydrogen diffusion rate in material during TDS experiments. In both regimes, a majority of hydrogen released from material defects is immediately outgassed instead of diffusing deeply in material bulk when the evolution of hydrogen concentration in material is quasi-static, which is the case during TDS experiments performed with tungsten samplesmore » exposed to flux of hydrogen isotopes in fusion related conditions. In this context, analytical expressions of the hydrogen outgassing flux as a function of the material temperature are obtained with sufficient accuracy to describe main features of thermal desorption spectra (TDSP). These expressions are then used to highlight how characteristic temperatures of TDSP depend on hydrogen retention parameters, such as trap concentration or activation energy of detrapping processes. The use of Arrhenius plots to characterize retention processes is then revisited when hydrogen trapping takes place during TDS experiments. Retention processes are also characterized using the shape of desorption peaks in TDSP, and it is shown that diffusion of hydrogen in material during TDS experiment can induce long desorption tails visible aside desorption peaks at high temperature in TDSP. These desorption tails can be used to estimate activation energy of diffusion of hydrogen in material.« less

Enhancement of the ionic conductivity of olivine by the water incorporation based on the Mg diffusivity

NASA Astrophysics Data System (ADS)

Katsura, T.; Fei, H.; Koizumi, S.; Sakamoto, N.; Yurimoto, H.

2016-12-01

Although the water corporation has been considered to enhance the electrical conductivity of olivine by the proton conduction, the magnitude of the proton conduction is relatively small at asthenospheric temperatures because of its smaller activation energy than those of the small polaron and ionic conductions. However, the water incorporation could enhance the ionic conduction, because it should increase the defect density in the Mg sites. Since the ionic conductivity is proportional to the diffusivity, we have measured the self-diffusion coefficients of Mg in forsterite as a function of pressure, temperature and water content. We annealed fine-grained polycrystalline aggregates of forsterite with water contents up to 300 ppm, on whose polished plane a 25Mg-enriched Mg2SiO4 thin film was made, at pressures of 1 to 13 GPa and temperatures of 1100 to 1300 K. The lattice and grain-boundary diffusion coefficients were calculated simultaneously using profiles obtained by the depth analysis of SIMS. Experimental results gave the activation energy of 280 ± 30 and 360 ± 30 kJ/mol, activation volumes of 4.3 ± 0.3 and 3.9 ± 0.7 cm3/mol, and water content exponents of 1.2 ± 0.2 and 1.0 ± 0.1 for the lattice and grain-boundary diffusions, respectively. Using the ionic conduction data by Constable [2006] and Yoshino et al. [2009], and the water and pressure effects on Mg diffusivity in this study, the ionic conduction is found by 2 orders of magnitude higher than the small polaron and proton conductions under oceanic-asthenosphere conditions. Thus, the high conductivity of the oceanic asthenosphere will be governed by the water-enhanced ionic conduction. The negative pressure dependence of the Mg diffusivity and the gradual temperature increase in the asthenosphere will produce a conductivity maximum at the top of the asthenosphere. The high-conductivity layer at the top of the asthenosphere observed under very young oceanic plates can be attributed to this ionic conduction maximum.

Diffusion and mobility of atomic particles in a liquid

NASA Astrophysics Data System (ADS)

Smirnov, B. M.; Son, E. E.; Tereshonok, D. V.

2017-11-01

The diffusion coefficient of a test atom or molecule in a liquid is determined for the mechanism where the displacement of the test molecule results from the vibrations and motion of liquid molecules surrounding the test molecule and of the test particle itself. This leads to a random change in the coordinate of the test molecule, which eventually results in the diffusion motion of the test particle in space. Two models parameters of interaction of a particle and a liquid are used to find the activation energy of the diffusion process under consideration: the gas-kinetic cross section for scattering of test molecules in the parent gas and the Wigner-Seitz radius for test molecules. In the context of this approach, we have calculated the diffusion coefficient of atoms and molecules in water, where based on experimental data, we have constructed the dependence of the activation energy for the diffusion of test molecules in water on the interaction parameter and the temperature dependence for diffusion coefficient of atoms or molecules in water within the models considered. The statistically averaged difference of the activation energies for the diffusion coefficients of different test molecules in water that we have calculated based on each of the presented models does not exceed 10% of the diffusion coefficient itself. We have considered the diffusion of clusters in water and present the dependence of the diffusion coefficient on the cluster size. The accuracy of the presented formulas for the diffusion coefficient of atomic particles in water is estimated to be 50%.

Why is solar cycle 24 an inefficient producer of high-energy particle events?

NASA Astrophysics Data System (ADS)

Vainio, Rami; Raukunen, Osku; Tylka, Allan J.; Dietrich, William F.; Afanasiev, Alexandr

2017-08-01

Aims: The aim of the study is to investigate the reason for the low productivity of high-energy SEPs in the present solar cycle. Methods: We employ scaling laws derived from diffusive shock acceleration theory and simulation studies including proton-generated upstream Alfvén waves to find out how the changes observed in the long-term average properties of the erupting and ambient coronal and/or solar wind plasma would affect the ability of shocks to accelerate particles to the highest energies. Results: Provided that self-generated turbulence dominates particle transport around coronal shocks, it is found that the most crucial factors controlling the diffusive shock acceleration process are the number density of seed particles and the plasma density of the ambient medium. Assuming that suprathermal populations provide a fraction of the particles injected to shock acceleration in the corona, we show that the lack of most energetic particle events as well as the lack of low charge-to-mass ratio ion species in the present cycle can be understood as a result of the reduction of average coronal plasma and suprathermal densities in the present cycle over the previous one.

Cosmic Rays in Intermittent Magnetic Fields

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

Shukurov, Anvar; Seta, Amit; Bushby, Paul J.

The propagation of cosmic rays in turbulent magnetic fields is a diffusive process driven by the scattering of the charged particles by random magnetic fluctuations. Such fields are usually highly intermittent, consisting of intense magnetic filaments and ribbons surrounded by weaker, unstructured fluctuations. Studies of cosmic-ray propagation have largely overlooked intermittency, instead adopting Gaussian random magnetic fields. Using test particle simulations, we calculate cosmic-ray diffusivity in intermittent, dynamo-generated magnetic fields. The results are compared with those obtained from non-intermittent magnetic fields having identical power spectra. The presence of magnetic intermittency significantly enhances cosmic-ray diffusion over a wide range of particlemore » energies. We demonstrate that the results can be interpreted in terms of a correlated random walk.« less

Improvement of laser molecular beam epitaxy grown SrTiO3 thin film properties by temperature gradient modulation growth

NASA Astrophysics Data System (ADS)

Li, Jin Long; Hao, J. H.; Li, Y. R.

2007-09-01

Oxygen diffusion at the SrTiO3/Si interface was analyzed. A method called temperature gradient modulation growth was introduced to control oxygen diffusion at the interface of SrTiO3/Si. Nanoscale multilayers were grown at different temperatures at the initial growing stage of films. Continuous growth of SrTiO3 films was followed to deposit on the grown sacrificial layers. The interface and crystallinity of SrTiO3/Si were investigated by in situ reflection high energy electron diffraction and x-ray diffraction measurements. It has been shown that the modulated multilayers may help suppress the interfacial diffusion, and therefore improve SrTiO3 thin film properties.

Radiation effects studies for the high-resolution spectrograph

NASA Technical Reports Server (NTRS)

Smith, L. C.; Becher, J.

1982-01-01

The generation and collection of charge carriers created during the passage of energetic protons through a silicon photodiode array are modeled. Pulse height distributions of noise charge collected during exposure of a digicon type diode array to 21 and 75 MeV protons were obtained. The magnitude of charge collected by a diode from each proton event is determined not only by diffusion, but by statistical considerations involving the ionization process itself. Utilizing analytical solutions to the diffusion equation for transport of minority carriers, together with the Vavilov theory of energy loss fluctuations in thin absorbers, simulations of the pulse height spectra which follow the experimental distributions fairly well are presented and an estimate for the minority carrier diffusion length L sub d is provided.

The temperature-dependent diffusion coefficient of helium in zirconium carbide studied with first-principles calculations

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

Yang, Xiao-Yong; Lu, Yong; Zhang, Ping, E-mail: zhang-ping@iapcm.ac.cn

2015-04-28

The temperature-dependent diffusion coefficient of interstitial helium in zirconium carbide (ZrC) matrix is calculated based on the transition state theory. The microscopic parameters in the activation energy and prefactor are obtained from first-principles total energy and phonon frequency calculations including the all atoms. The obtained activation energy is 0.78 eV, consistent with experimental value. Besides, we evaluated the influence of C and Zr vacancies as the perturbation on helium diffusion, and found the C vacancy seems to confine the mobility of helium and the Zr vacancy promotes helium diffusion in some extent. These results provide a good reference to understand themore » behavior of helium in ZrC matrix.« less

Flash Diffusivity Technique Applied to Individual Fibers

NASA Technical Reports Server (NTRS)

Mayeaux, Brian; Yowell, Leonard; Wang, Hsin

2007-01-01

A variant of the flash diffusivity technique has been devised for determining the thermal diffusivities, and thus the thermal conductivities, of individual aligned fibers. The technique is intended especially for application to nanocomposite fibers, made from narrower fibers of polyphenylene benzobisthiazole (PBZT) and carbon nanotubes. These highly aligned nanocomposite fibers could exploit the high thermal conductivities of carbon nanotubes for thermal-management applications. In the flash diffusivity technique as practiced heretofore, one or more heat pulse(s) is (are) applied to the front face of a plate or disk material specimen and the resulting time-varying temperature on the rear face is measured. Usually, the heat pulse is generated by use of a xenon flash lamp, and the variation of temperature on the rear face is measured by use of an infrared detector. The flash energy is made large enough to produce a usefully high temperature rise on the rear face, but not so large as to significantly alter the specimen material. Once the measurement has been completed, the thermal diffusivity of the specimen is computed from the thickness of the specimen and the time dependence of the temperature variation on the rear face. Heretofore, the infrared detector used in the flash diffusivity technique has been a single-point detector, which responds to a spatial average of the thermal radiation from the rear specimen surface. Such a detector cannot distinguish among regions of differing diffusivity within the specimen. Moreover, two basic assumptions of the thermaldiffusivity technique as practiced heretofore are that the specimen is homogeneous and that heat flows one-dimensionally from the front to the rear face. These assumptions are not valid for an inhomogeneous (composite) material.

Quantifying residual, eddy, and mean flow effects on mixing in an idealized circumpolar current

DOE PAGES

Wolfram, Phillip J.; Ringler, Todd D.

2017-07-13

Meridional diffusivity is assessed in this paper for a baroclinically unstable jet in a high-latitudeIdealized Circumpolar Current (ICC) using the Model for Prediction Across Scales-Ocean (MPAS-O) and the online Lagrangian In-situ Global High-performance particle Tracking (LIGHT) diagnostic via space-time dispersion of particle clusters over 120 monthly realizations of O(10 6) particles on 11 potential density surfaces. Diffusivity in the jet reaches values of O(6000 m 2 s -1) and is largest near the critical layer supporting mixing suppression and critical layer theory. Values in the vicinity of the shelf break are suppressed to O(100 m 2 s -1) due tomore » the presence of westward slope front currents. Diffusivity attenuates less rapidly with depth in the jet than both eddy velocity and kinetic energy scalings would suggest. Removal of the mean flow via high-pass filtering shifts the nonlinear parameter (ratio of the eddy velocity to eddy phase speed) into the linear wave regime by increasing the eddy phase speed via the depth-mean flow. Low-pass filtering, in contrast, quantifies the effect of mean shear. Diffusivity is decomposed into mean flow shear, linear waves, and the residual nonhomogeneous turbulence components, where turbulence dominates and eddy-produced filamentation strained by background mean shear enhances mixing, accounting for ≥ 80% of the total diffusivity relative to mean shear [O(100 m 2 s -1)], linear waves [O(1000 m 2 s -1)], and undecomposed full diffusivity [O(6000 m 2 s -1)]. Finally, diffusivity parameterizations accounting for both the nonhomogeneous turbulence residual and depth variability are needed.« less

Spin diffusion in disordered organic semiconductors

NASA Astrophysics Data System (ADS)

Li, Ling; Gao, Nan; Lu, Nianduan; Liu, Ming; Bässler, Heinz

2015-12-01

An analytical theory for spin diffusion in disordered organic semiconductors is derived. It is based on percolation theory and variable range hopping in a disordered energy landscape with a Gaussian density of states. It describes universally the dependence of the spin diffusion on temperature, carrier density, material disorder, magnetic field, and electric field at the arbitrary magnitude of the Hubbard energy of charge pairs. It is found that, compared to the spin transport carried by carriers hopping, the spin exchange will hinder the spin diffusion process at low carrier density, even under the condition of a weak electric field. Importantly, under the influence of a bias voltage, anomalous spreading of the spin packet will lead to an abnormal temperature dependence of the spin diffusion coefficient and diffusion length. This explains the recent experimental data for spin diffusion length observed in Alq3.

Quantum diffusion of H/D on Ni(111)—A partially adiabatic centroid MD study

NASA Astrophysics Data System (ADS)

Hopkinson, A. R.; Probert, M. I. J.

2018-03-01

We present the results of a theoretical study of H/D diffusion on a Ni(111) surface at a range of temperatures, from 250 K to 75 K. The diffusion is studied using both classical molecular dynamics and the partially adiabatic centroid molecular dynamics method. The calculations are performed with the hydrogen (or deuterium) moving in 3D across a static nickel surface using a novel Fourier interpolated potential energy surface which has been parameterized to density functional theory calculations. The results of the classical simulations are that the calculated diffusion coefficients are far too small and with too large a variation with temperature compared with experiment. By contrast, the quantum simulations are in much better agreement with experiment and show that quantum effects in the diffusion of hydrogen are significant at all temperatures studied. There is also a crossover to a quantum-dominated diffusive regime for temperatures below ˜150 K for hydrogen and ˜85 K for deuterium. The quantum diffusion coefficients are found to accurately reproduce the spread in values with temperature, but with an absolute value that is a little high compared with experiment.

Emergence of cracks by mass transport in elastic crystals stressed at high temperatures

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

Sun, B.; Suo, Z.; Evans, A.G.

1995-12-31

Single crystals are used under high temperature and high stresses in hostile environments (usually gases). A void produced in the fabrication process can change shape and volume, as atoms migrate under various thermodynamic forces. A small void under low stress remains rounded in shape, but a large void under high stress evolves to a crack. The material fractures catastrophically when the crack becomes sufficiently large. In this article three kinetic processes are analyzed: diffusion along the void surface, diffusion in a low melting point second phase inside the void, and surface reaction with the gases. An approximate evolution path ismore » simulated, with the void evolving as a sequence of spheroids, from a sphere to a penny-shaped crack. The free energy is calculated as a functional of void shape, from which the instability conditions are determined. The evolution rate is calculated by using variational principles derived from the valance of the reduction in the free energy and the dissipation is the kinetic processes. Crystalline anisotropy and surface heterogeneity can be readily incorporated in this energetic framework. Comparisons are made with experimental strength date for sapphire fibers measured at various strain rates.« less

Diffusion of lithium ions in amorphous and crystalline PEO3:LiCF3SO3 polymer electrolytes: ab initio calculations and simulations

NASA Astrophysics Data System (ADS)

Xue, Sha; Liu, Yingdi; Li, Yaping; Teeters, Dale; Crunkleton, Daniel; Wang, Sanwu

The PEO3:LiCF3SO3 polymer electrolyte has attracted significant research due to its high conductivity and enhanced stability in lithium polymer batteries. Most experimental studies have shown that amorphous PEO lithium salt electrolytes have higher conductivity than the crystalline ones. Other studies, however, have shown that crystalline phase can conduct ions. In this work, we use ab initio molecular dynamics simulations to obtain the amorphous structure of PEO3:LiCF3SO3. The diffusion pathways and activation energies of lithium ions in both crystalline and amorphous PEO3:LiCF3SO3 are determined with first-principles density functional theory. In crystalline PEO3:LiCF3SO3, the activation energy for the low-barrier diffusion pathway is approximately 1.0 eV. In the amorphous phase, the value is 0.6 eV. This result would support the experimental observation that amorphous PEO3:LiCF3SO3has higher ionic conductivity than the crystalline phase. This work was supported by NASA Grant No. NNX13AN01A and by Tulsa Institute of Alternative Energy and Tulsa Institute of Nanotechnology. This research used resources of XSEDE, NERSC, and the Tandy Supercomputing Center.

Enhanced nitrogen diffusion induced by atomic attrition

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

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

2006-06-19

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

Radial diffusion in magnetodiscs. [charged particle motion in planetary or stellar magnetosphere

NASA Technical Reports Server (NTRS)

Birmingham, T. J.

1985-01-01

The orbits of charged particles in magnetodiscs are considered. The bounce motion is assumed adiabatic except for transits of a small equatorial region of weak magnetic field strength and high field curvature. Previous theory and modeling have shown that particles scatter randomly in pitch angle with each passage through the equator. A peaked distribution thus diffuses in pitch angle on the time scale of many bounces. It is argued in this paper that spatial diffusion is a further consequence when the magnetodisc has a longitudinal asymmetry. A general expression for DLL, the diffusion of equatorial crossing radii, is derived. DLL is evaluated explicitly for ions in Jupiter's 20-35 radii magnetodisc, assumed to be represented by Connerney et al.'s (1982) Voyager model plus a small image dipole asymmetry. Rates are energy, species, and space dependent but can average as much as a few tenths of a planetary radius per bounce period.

Monte Carlo simulations of particle acceleration at oblique shocks: Including cross-field diffusion

NASA Technical Reports Server (NTRS)

Baring, M. G.; Ellison, D. C.; Jones, F. C.

1995-01-01

The Monte Carlo technique of simulating diffusive particle acceleration at shocks has made spectral predictions that compare extremely well with particle distributions observed at the quasi-parallel region of the earth's bow shock. The current extension of this work to compare simulation predictions with particle spectra at oblique interplanetary shocks has required the inclusion of significant cross-field diffusion (strong scattering) in the simulation technique, since oblique shocks are intrinsically inefficient in the limit of weak scattering. In this paper, we present results from the method we have developed for the inclusion of cross-field diffusion in our simulations, namely model predictions of particle spectra downstream of oblique subluminal shocks. While the high-energy spectral index is independent of the shock obliquity and the strength of the scattering, the latter is observed to profoundly influence the efficiency of injection of cosmic rays into the acceleration process.

On Complex Nuclei Energetics in LENR

NASA Astrophysics Data System (ADS)

Miley, George H.; Hora, Heinz

2005-03-01

Swimming Electron Layer (SEL) theory plus fission of ``complex nuclei'' were proposed earlier to explain reaction products observed in electrolysis with multi-layer thin-film metallic electrodesootnotetext1.G.H. Miley, and J.A. Patterson, J. New Energy, Vol. 1, pp.11-15, (1996).. SEL was then extended to treat gas-diffusion driven transmutation experimentsootnotetextG. H. Miley and H. Hora, ``Nuclear Reactions in Solids,'' APS DNP Mtg., East Lansing, MI, Oct (2002).. It is also consistent with measured charged-particle emission during thin-film electrolysis and x-ray emission during plasma bombardment experimentsootnotetextA. Karabut, ``X-ray emission in high-current glow discharge,'' Proc., ICCF-9, Beijing China, May (2002).. The binding energy per complex nucleon can be estimated by an energy balance combined with identification of products for each complex e.g. complexes of A 39 have ˜ 0.05 MeV/Nucleon, etc, in thin film electrolysis. Energies in gas diffusion experiments are lower due to the reduced trap site potential at the multi-atom surface. In the case of x-ray emission, complexes involve subsurface defect center traps, giving only a few keV/Nucleon, consistent with experiments^3.

The large area high resolution gamma ray astrophysics facility - HR-GRAF

NASA Astrophysics Data System (ADS)

Fenyves, E. J.; Chaney, R. C.; Hoffman, J. H.; Cline, D. B.; Atac, M.; Park, J.; White, S. R.; Zych, A. D.; Tumer, Q. T.; Hughes, E. B.

1990-03-01

The long-term program is described in terms of its equipment, scientific objectives, and long-range scientific studies. A prototype of a space-based large-area high-resolution gamma-ray facility (HR-GRAF) is being developed to examine pointlike and diffuse gamma-ray sources in the range 1 MeV-100 GeV. The instrument for the facility is proposed to have high angular and energy resolution and very high sensitivity to permit the study of the proposed objects. The primary research targets include the mapping of galactic gamma radiation, observing the angular variations of diffuse gamma rays, and studying the Galactic center with particular emphasis on the hypothetical black hole. Also included in the research plans are obtaining data on gamma-ray bursters, investigating the transmission of gamma rays from cold dark matter, and studying nuclear gamma-ray lines.

High energy spectrum of spherically accreting black holes

NASA Technical Reports Server (NTRS)

Meszaros, P.; Ostriker, J. P.

1983-01-01

Spherically accreting black holes may sustain strong collisionless shocks, downstream of which the fluid approximation is not valid. The proton-electron Coulomb exchange provides for the downstream matter diffusion into the hole. Energy conversion efficiencies upward of 10-30 percent are obtained, with most of the luminosity in hard X-rays and gamma-rays. The whole spectrum and its application for radio-quiet QSO's and galactic X- and gamma-ray sources are discussed.

Performance of a passive direct ethanol fuel cell

NASA Astrophysics Data System (ADS)

Pereira, J. P.; Falcão, D. S.; Oliveira, V. B.; Pinto, A. M. F. R.

2014-06-01

Ethanol emerges as an attractive fuel since it is less toxic and has higher energy density than methanol and can be produced from biomass. Direct ethanol fuel cells (DEFCs) appear as a good choice for producing sustainable energy for portable applications. However, they are still far from attaining acceptable levels of power output, since their performance is affected by the slow electrochemical ethanol oxidation and water and ethanol crossover. In the present work, an experimental study on the performance of a passive DEFC is described. Tailored MEAs (membrane electrode assembly) with different catalyst loadings, anode diffusion layers and membranes were tested in order to select optimal working conditions at high ethanol concentrations and low ethanol crossover. The performance increased with an increase of membrane and anode diffusion layer thicknesses and anode catalyst loading. A maximum power density of 1.33 mW cm-2, was obtained using a Nafion 117 membrane, 4 mg cm-2 of Pt-Ru and 2 mg cm-2 of Pt on the anode and cathode catalyst layers, ELAT as anode diffusion layer, carbon cloth as cathode diffusion layer and an ethanol concentration of 2 M. As far as the authors are aware this is the first work reporting an experimental optimization of passive DEFCs.

Comparison of holographic lens and filter systems for lateral spectrum splitting

NASA Astrophysics Data System (ADS)

Vorndran, Shelby; Chrysler, Benjamin; Kostuk, Raymond K.

2016-09-01

Spectrum splitting is an approach to increasing the conversion efficiency of a photovoltaic (PV) system. Several methods can be used to perform this function which requires efficient spatial separation of different spectral bands of the incident solar radiation. In this paper several of holographic methods for implementing spectrum splitting are reviewed along with the benefits and disadvantages associated with each approach. The review indicates that a volume holographic lens has many advantages for spectrum splitting in terms of both power conversion efficiency and energy yield. A specific design for a volume holographic spectrum splitting lens is discussed for use with high bandgap InGaP and low bandgap silicon PV cells. The holographic lenses are modeled using rigorous coupled wave analysis, and the optical efficiency is evaluated using non-sequential raytracing. A proof-of-concept off-axis holographic lens is also recorded in dichromated gelatin film and the spectral diffraction efficiency of the hologram is measured with multiple laser sources across the diffracted spectral band. The experimental volume holographic lens (VHL) characteristics are compared to an ideal spectrum splitting filter in terms of power conversion efficiency and energy yield in environments with high direct normal incidence (DNI) illumination and high levels of diffuse illumination. The results show that the experimental VHL can achieve 62.5% of the ideal filter power conversion efficiency, 64.8% of the ideal filter DNI environment energy yield, and 57.7% of the ideal diffuse environment energy yield performance.

Position-Dependent Diffusion Tensors in Anisotropic Media from Simulation: Oxygen Transport in and through Membranes.

PubMed

Ghysels, An; Venable, Richard M; Pastor, Richard W; Hummer, Gerhard

2017-06-13

A Bayesian-based methodology is developed to estimate diffusion tensors from molecular dynamics simulations of permeants in anisotropic media, and is applied to oxygen in lipid bilayers. By a separation of variables in the Smoluchowski diffusion equation, the multidimensional diffusion is reduced to coupled one-dimensional diffusion problems that are treated by discretization. The resulting diffusivity profiles characterize the membrane transport dynamics as a function of the position across the membrane, discriminating between diffusion normal and parallel to the membrane. The methodology is first validated with neat water, neat hexadecane, and a hexadecane slab surrounded by water, the latter being a simple model for a lipid membrane. Next, a bilayer consisting of pure 1-palmitoyl 2-oleoylphosphatidylcholine (POPC), and a bilayer mimicking the lipid composition of the inner mitochondrial membrane, including cardiolipin, are investigated. We analyze the detailed time evolution of oxygen molecules, in terms of both normal diffusion through and radial diffusion inside the membrane. Diffusion is fast in the more loosely packed interleaflet region, and anisotropic, with oxygen spreading more rapidly in the membrane plane than normal to it. Visualization of the propagator shows that oxygen enters the membrane rapidly, reaching its thermodynamically favored center in about 1 ns, despite the free energy barrier at the headgroup region. Oxygen transport is quantified by computing the oxygen permeability of the membranes and the average radial diffusivity, which confirm the anisotropy of the diffusion. The position-dependent diffusion constants and free energies are used to construct compartmental models and test assumptions used in estimating permeability, including Overton's rule. In particular, a hexadecane slab surrounded by water is found to be a poor model of oxygen transport in membranes because the relevant energy barriers differ substantially.

The Need for Direct High-Energy Cosmic-Ray Measurements

NASA Technical Reports Server (NTRS)

Jones, Frank C.; Streitmatter, Robert

2004-01-01

Measuring the chemical composition of the cosmic rays in the energy region of greater than or equal to 10(exp 12)eV would be highly useful in settling several nagging questions concerning the propagation of cosmic rays in the galaxy. In particular an accurate measurement of secondary to primary ratios such as Boron to Carbon would gibe clear evidence as to whether the propagation of cosmic rays is determined by a diffusion coefficient that varies with the particle's energy as E(sup 0.5) or E(sup 0.3). This would go a long ways in helping us to understand the anistropy (or lack thereof) of the highest energy cosmic rays and the power requirements for producing those particles at approximately equal to 10(exp 18) eV which are believed to be highest energy particles produced in the Galaxy. This would be only one of the benefits of a mission such as ACCESS to perform direct particle measurements on very high energy cosmic rays.

Magnetic filter apparatus and method for generating cold plasma in semicoductor processing

DOEpatents

Vella, Michael C.

1996-01-01

Disclosed herein is a system and method for providing a plasma flood having a low electron temperature to a semiconductor target region during an ion implantation process. The plasma generator providing the plasma is coupled to a magnetic filter which allows ions and low energy electrons to pass therethrough while retaining captive the primary or high energy electrons. The ions and low energy electrons form a "cold plasma" which is diffused in the region of the process surface while the ion implantation process takes place.

Magnetic filter apparatus and method for generating cold plasma in semiconductor processing

DOEpatents

Vella, M.C.

1996-08-13

Disclosed herein is a system and method for providing a plasma flood having a low electron temperature to a semiconductor target region during an ion implantation process. The plasma generator providing the plasma is coupled to a magnetic filter which allows ions and low energy electrons to pass therethrough while retaining captive the primary or high energy electrons. The ions and low energy electrons form a ``cold plasma`` which is diffused in the region of the process surface while the ion implantation process takes place. 15 figs.

An analysis of the flow field near the fuel injection location in a gas core reactor.

NASA Technical Reports Server (NTRS)

Weinstein, H.; Murty, B. G. K.; Porter, R. W.

1971-01-01

An analytical study is presented which shows the effects of large energy release and the concurrent high acceleration of inner stream fluid on the coaxial flow field in a gas core reactor. The governing equations include the assumptions of only radial radiative transport of energy represented as an energy diffusion term in the Euler equations. The method of integral relations is used to obtain the numerical solution. Results show that the rapidly accelerating, heat generating inner stream actually shrinks in radius as it expands axially.

Diffusion of Zr, Ru, Ce, Y, La, Sr and Ba fission products in UO 2

DOE PAGES

Perriot, R.; Liu, X. -Y.; Stanek, C. R.; ...

2015-01-08

The diffusivity of the solid fission products (FP) Zr (Zr 4+), Ru (Ru 4+, Ru 3+), Ce (Ce 4+), Y (Y 3+), La (La 3+), Sr (Sr 2+) and Ba (Ba 2+) by a vacancy mechanism has been calculated, using a combination of density functional theory (DFT) and empirical potential (EP) calculations. The activation energies for the solid fission products are compared to the activation energy for Xe fission gas atoms calculated previously. Apart from Ru, the solid fission products all exhibit higher activation energy than Xe. Furthermore, for all solid FPs except Y 3+, the migration of the FPmore » has lower barrier than the migration of a neighboring U atom, making the latter the rate limiting step for direct migration. An indirect mechanism, consisting of two successive migrations around the FP, is also investigated. The calculated diffusivities show that most solid fission products diffuse with rates similar to U self-diffusion. But, Ru, Ba and Sr exhibit faster diffusion than the other solid FPs, with Ru 3+ and Ru 4+ diffusing even faster than Xe for T < 1200 K. The diffusivities correlate with the observed fission product solubility in UO 2, and the tendency to form metallic and oxide second phase inclusions.« less

Energy and lighting

NASA Astrophysics Data System (ADS)

Berman, Samuel

1985-11-01

Advances in research for new types of lighting with increased efficacies (lumens/watt) are discussed in the following areas: (1) high-frequency, solid-state ballasts, (2) isotopic enhancement of mercury isotopes, (3) magnetic augmentation, (4) electrodeless, ultra-high frequency, (5) tuned phosphors, (6) two-photon phosphors, (7) heat mirrors, and (8) advanced control circuits to take advantage of daylight and occupancy. As of 1985, improvements in efficacy have been accomplished on an economic basis to save energy for (1) high frequency ballasts (25%), (2) isotopic enhancement (5%), and (8) advanced control circuits (up to 50%). Most of these advances depend on a deeper understanding of the weakly ionized plasma as a radiating and diffusing medium.

Single-molecule-sensitive fluorescence resonance energy transfer in freely-diffusing attoliter droplets

NASA Astrophysics Data System (ADS)

Rahmanseresht, Sheema; Milas, Peker; Ramos, Kieran P.; Gamari, Ben D.; Goldner, Lori S.

2015-05-01

Fluorescence resonance energy transfer (FRET) from individual, dye-labeled RNA molecules confined in freely-diffusing attoliter-volume aqueous droplets is carefully compared to FRET from unconfined RNA in solution. The use of freely-diffusing droplets is a remarkably simple and high-throughput technique that facilitates a substantial increase in signal-to-noise for single-molecular-pair FRET measurements. We show that there can be dramatic differences between FRET in solution and in droplets, which we attribute primarily to an altered pH in the confining environment. We also demonstrate that a sufficient concentration of a non-ionic surfactant mitigates this effect and restores FRET to its neutral-pH solution value. At low surfactant levels, even accounting for pH, we observe differences between the distribution of FRET values in solution and in droplets which remain unexplained. Our results will facilitate the use of nanoemulsion droplets as attoliter volume reactors for use in biophysical and biochemical assays, and also in applications such as protein crystallization or nanoparticle synthesis, where careful attention to the pH of the confined phase is required.

Diffuse-Illumination Systems for Growing Plants

NASA Technical Reports Server (NTRS)

May, George; Ryan, Robert

2010-01-01

Agriculture in both terrestrial and space-controlled environments relies heavily on artificial illumination for efficient photosynthesis. Plant-growth illumination systems require high photon flux in the spectral range corresponding with plant photosynthetic active radiation (PAR) (400 700 nm), high spatial uniformity to promote uniform growth, and high energy efficiency to minimize electricity usage. The proposed plant-growth system takes advantage of the highly diffuse reflective surfaces on the interior of a sphere, hemisphere, or other nearly enclosed structure that is coated with highly reflective materials. This type of surface and structure uniformly mixes discrete light sources to produce highly uniform illumination. Multiple reflections from within the domelike structures are exploited to obtain diffuse illumination, which promotes the efficient reuse of photons that have not yet been absorbed by plants. The highly reflective surfaces encourage only the plant tissue (placed inside the sphere or enclosure) to absorb the light. Discrete light sources, such as light emitting diodes (LEDs), are typically used because of their high efficiency, wavelength selection, and electronically dimmable properties. The light sources are arranged to minimize shadowing and to improve uniformity. Different wavelengths of LEDs (typically blue, green, and red) are used for photosynthesis. Wavelengths outside the PAR range can be added for plant diagnostics or for growth regulation

Simulation of adsorbed hydrogen on tungsten surface

NASA Astrophysics Data System (ADS)

Degtyarenko, N. N.; Pisarev, A. A.

2017-12-01

Calculations of the energy of the H-W system were performed using DFT method based on plane waves. Adsorption energies, equilibrium states, vibration spectra, saddle points, activation energies of jumps, and diffusion paths have been analyzed for H atom on W(100) and W(110). Diffusion coefficient for H on W(110) agrees very well with experimental data.

Rethinking Diffusion Theory in an Applied Context: Role of Environmental Values in Adoption of Home Energy Conservation

ERIC Educational Resources Information Center

Priest, Susanna Hornig; Greenhalgh, Ted; Neill, Helen R.; Young, Gabriel Reuben

2015-01-01

Diffusion theory, developed and popularized within communication research by Everett Rogers, is a venerable approach with much to recommend it as a theoretical foundation for applied communication research. In developing an applied project for a home energy conservation (energy efficiency retrofit) program in the state of Nevada, we utilized key…

Kinetics of cellular dissolution in a Cu-Cd alloy

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

Nakkalil, R.; Gupta, S.P.

1989-07-01

Dissolution of the cellular precipitate by cell boundary migration has been studied in a Cu-2 at.% Cd alloy in the temperature range 777--878 K. Microstructural observations have revealed that the process of dissolution begins at the original position of the grain boundary as well as the cell boundary. The steady state rate of cell boundary migration decreased with decreasing temperature of dissolution and became zero at approximately 770 K, which is about 30 K below the equilibrium solves temperature. The boundary diffusivities were determined at a number of temperatures by using the theory of Petermann and Hornbogen modified for dissolution.more » The diffusivity values calculated from the experimental data are seven orders of magnitude higher than the corresponding volume diffusivities. From the temperature dependence of the diffusivity, an activation energy of 157 kJ mol{sup {minus} 1} is obtained, which is bout three-quarters of the activation energy for the bulk diffusion of Cd into Cu. From the diffusivity and activation energy values, it is concluded that the diffusion of Cd along the migrating grain boundaries control the dissolution of the cellular precipitate in this alloy.« less

Communication: Surface-to-bulk diffusion of isolated versus interacting C atoms in Ni(111) and Cu(111) substrates: A first principle investigation.

PubMed

Harpale, Abhilash; Panesi, Marco; Chew, Huck Beng

2015-02-14

Using first principle calculations, we study the surface-to-bulk diffusion of C atoms in Ni(111) and Cu(111) substrates, and compare the barrier energies associated with the diffusion of an isolated C atom versus multiple interacting C atoms. We find that the preferential Ni-C bonding over C-C bonding induces a repulsive interaction between C atoms located at diagonal octahedral voids in Ni substrates. This C-C interaction accelerates C atom diffusion in Ni with a reduced barrier energy of ∼1 eV, compared to ∼1.4-1.6 eV for the diffusion of isolated C atoms. The diffusion barrier energy of isolated C atoms in Cu is lower than in Ni. However, bulk diffusion of interacting C atoms in Cu is not possible due to the preferential C-C bonding over C-Cu bonding, which results in C-C dimer pair formation near the surface. The dramatically different C-C interaction effects within the different substrates explain the contrasting growth mechanisms of graphene on Ni(111) and Cu(111) during chemical vapor deposition.

Temperature-Dependent Lithium-Ion Diffusion and Activation Energy of Li1.2Co0.13Ni0.13Mn0.54O2 Thin-Film Cathode at Nanoscale by Using Electrochemical Strain Microscopy.

PubMed

Yang, Shan; Yan, Binggong; Wu, Jiaxiong; Lu, Li; Zeng, Kaiyang

2017-04-26

This paper presents the in situ mapping of temperature-dependent lithium-ion diffusion at the nanometer level in thin film Li 1.2 Co 0.13 Ni 0.13 Mn 0.54 O 2 cathode using electrochemical strain microscopy. The thin-film Li 1.2 Co 0.13 Ni 0.13 Mn 0.54 O 2 cathode exhibits higher lithium-ion diffusivities with increasing temperature, which explains the higher capacity observed in the lithium-ion batteries with a Li-rich cathode at elevated temperature. In addition, the activation energy for lithium-ion diffusion can be extracted in an Arrhenius-type plot at the level of grain structure with the assumption that the ionic movement is diffusion controlled. Compared with the grain interiors, the grain boundaries show relatively lower activation energy; hence, it is the preferred diffusion path for lithium ions. This study has bridged the gap between atomistic calculations and traditional macroscopic experiments, showing direct evidence as well as mechanisms for ionic diffusion for Li-rich cathode material.

Tracer diffusion in active suspensions

NASA Astrophysics Data System (ADS)

Burkholder, Eric W.; Brady, John F.

2017-05-01

We study the diffusion of a Brownian probe particle of size R in a dilute dispersion of active Brownian particles of size a , characteristic swim speed U0, reorientation time τR, and mechanical energy ksTs=ζaU02τR/6 , where ζa is the Stokes drag coefficient of a swimmer. The probe has a thermal diffusivity DP=kBT /ζP , where kBT is the thermal energy of the solvent and ζP is the Stokes drag coefficient for the probe. When the swimmers are inactive, collisions between the probe and the swimmers sterically hinder the probe's diffusive motion. In competition with this steric hindrance is an enhancement driven by the activity of the swimmers. The strength of swimming relative to thermal diffusion is set by Pes=U0a /DP . The active contribution to the diffusivity scales as Pes2 for weak swimming and Pes for strong swimming, but the transition between these two regimes is nonmonotonic. When fluctuations in the probe motion decay on the time scale τR, the active diffusivity scales as ksTs/ζP : the probe moves as if it were immersed in a solvent with energy ksTs rather than kBT .

A multigroup radiation diffusion test problem: Comparison of code results with analytic solution

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

Shestakov, A I; Harte, J A; Bolstad, J H

2006-12-21

We consider a 1D, slab-symmetric test problem for the multigroup radiation diffusion and matter energy balance equations. The test simulates diffusion of energy from a hot central region. Opacities vary with the cube of the frequency and radiation emission is given by a Wien spectrum. We compare results from two LLNL codes, Raptor and Lasnex, with tabular data that define the analytic solution.

Optical processing furnace with quartz muffle and diffuser plate

DOEpatents

Sopori, B.L.

1996-11-19

An optical furnace for annealing a process wafer is disclosed comprising a source of optical energy, a quartz muffle having a door to hold the wafer for processing, and a quartz diffuser plate to diffuse the light impinging on the quartz muffle; a feedback system with a light sensor located in the wall of the muffle is also provided for controlling the source of optical energy. 5 figs.

Rotational diffusion of a molecular cat

NASA Astrophysics Data System (ADS)

Katz-Saporta, Ori; Efrati, Efi

We show that a simple isolated system can perform rotational random walk on account of internal excitations alone. We consider the classical dynamics of a ''molecular cat'': a triatomic molecule connected by three harmonic springs with non-zero rest lengths, suspended in free space. In this system, much like for falling cats, the angular momentum constraint is non-holonomic allowing for rotations with zero overall angular momentum. The geometric nonlinearities arising from the non-zero rest lengths of the springs suffice to break integrability and lead to chaotic dynamics. The coupling of the non-integrability of the system and its non-holonomic nature results in an angular random walk of the molecule. We study the properties and dynamics of this angular motion analytically and numerically. For low energy excitations the system displays normal-mode-like motion, while for high enough excitation energy we observe regular random-walk. In between, at intermediate energies we observe an angular Lévy-walk type motion associated with a fractional diffusion coefficient interpolating between the two regimes.

Carbon diffusion in solid iron as function of pressure and temperature

NASA Astrophysics Data System (ADS)

Stagno, V.; Crispin, K. L.; Fei, Y.

2012-12-01

The knowledge of carbon diffusion in metallic iron is of importance for both industrial and geological applications. In industry the diffusion properties of carbon apply to the massive production of steel through carburizing and galvanization processes at high temperature with the aim to improve the hardness and rust resistance of such materials. In geoscience the diffusion of carbon in metallic phases at high pressure and temperature is important for determining the rate of reactions and crystal growth of carbide phases likely coexisting with mantle silicates. Due to a small atomic radius, carbon is expected to dissolve by interstitial diffusion in solid metals. However, to date there are no experimental data available to understand the role that pressure plays on the mobilization of carbon through solid iron. Further, for light elements such as carbon or sulfur the activation energy is assumed to be lower than in case of lattice diffusion. However, with increasing pressure the activation volume must be taken into account to better understand diffusion processes at the atomic scale. We performed experiments using multianvil and piston cylinder devices at pressures between 1.5 and 6 GPa and temperature of 700-1200°C. Experiments were carried out using cylindrical glassy carbon sandwiched between layers of pure iron rods of known thickness enclosed in MgO capsule. Analytical techniques included FE-SEM for textural observation and accurate analyses of the interface between layers, while concentration profiles were measured using the electron microprobe with an optimized standardization procedure. Concentration profiles of carbon in iron were computed to determine the diffusion coefficients based on Fick's second law formulation assuming isotropic one dimension diffusion. Preliminary results confirm the positive temperature dependence of the diffusion coefficient for carbon widely discussed in literature. However, our results also show that a significant increase in pressure is required to affect the mobility of carbon through metallic iron by almost the same order of magnitude as cooling. The variation of the diffusion coefficient as function of temperature and pressure will be used to determine the activation energy and volume. It is known that the stability of carbide phases in the Earth's interior is mainly governed by the local Fe/C ratios. In the case of enriched mantle model, for instance, carbon in form of diamond will coexist with Fe7C3 for small amounts of metallic iron. In contrast, this would imply that at low carbon contents (<50 ppm) typical of a depleted mantle source, and at oxygen fugacity conditions lower than EMOD buffer, the transport of carbon will likely occur by diffusion through the coexisting metal phase. Results from this study will improve our understanding on the transport of carbon by diffusion at conditions of the Earth's interior and will provide new thermodynamic data to explain the fractionation of carbon by diffusion in other planetary bodies.

Proton tracking in a high-granularity Digital Tracking Calorimeter for proton CT purposes

NASA Astrophysics Data System (ADS)

Pettersen, H. E. S.; Alme, J.; Biegun, A.; van den Brink, A.; Chaar, M.; Fehlker, D.; Meric, I.; Odland, O. H.; Peitzmann, T.; Rocco, E.; Ullaland, K.; Wang, H.; Yang, S.; Zhang, C.; Röhrich, D.

2017-07-01

Radiation therapy with protons as of today utilizes information from x-ray CT in order to estimate the proton stopping power of the traversed tissue in a patient. The conversion from x-ray attenuation to proton stopping power in tissue introduces range uncertainties of the order of 2-3% of the range, uncertainties that are contributing to an increase of the necessary planning margins added to the target volume in a patient. Imaging methods and modalities, such as Dual Energy CT and proton CT, have come into consideration in the pursuit of obtaining an as good as possible estimate of the proton stopping power. In this study, a Digital Tracking Calorimeter is benchmarked for proof-of-concept for proton CT purposes. The Digital Tracking Calorimeter was originally designed for the reconstruction of high-energy electromagnetic showers for the ALICE-FoCal project. The presented prototype forms the basis for a proton CT system using a single technology for tracking and calorimetry. This advantage simplifies the setup and reduces the cost of a proton CT system assembly, and it is a unique feature of the Digital Tracking Calorimeter concept. Data from the AGORFIRM beamline at KVI-CART in Groningen in the Netherlands and Monte Carlo simulation results are used to in order to develop a tracking algorithm for the estimation of the residual ranges of a high number of concurrent proton tracks. High energy protons traversing the detector leave a track through the sensor layers. These tracks are spread out through charge diffusion processes. A charge diffusion model is applied for acquisition of estimates of the deposited energy of the protons in each sensor layer by using the size of the charge diffused area. A model fit of the Bragg Curve is applied to each reconstructed track and through this, estimating the residual range of each proton. The range of the individual protons can at present be estimated with a resolution of 4%. The readout system for this prototype is able to handle an effective proton frequency of 1 MHz by using 500 concurrent proton tracks in each readout frame, which is at the high end range of present similar prototypes. A future further optimized prototype will enable a high-speed and more accurate determination of the ranges of individual protons in a therapeutic beam.

Cooling Effect Analysis of Suppressing Coal Spontaneous Ignition with Heat Pipe

NASA Astrophysics Data System (ADS)

Zhang, Yaping; Zhang, Shuanwei; Wang, Jianguo; Hao, Gaihong

2018-05-01

Suppression of spontaneous ignition of coal stockpiles was an important issue for safe utilization of coal. The large thermal energy from coal spontaneous ignition can be viewed as the latent energy source to further utilize for saving energy purpose. Heat pipe was the more promising way to diffuse effectively concentrated energy of the coal stockpile, so that retarding coal spontaneous combustion was therefore highly desirable. The cooling mechanism of the coal with heat pipe was pursued. Based on the research result, the thermal energy can be transported from the coal seam to the surface continuously with the use of heat pipe. Once installed the heat pipes will work automatically as long as the coal oxidation reaction was happened. The experiment was indicated that it can significantly spread the high temperature of the coal pile.

Design, construction and testing of annular diffusers for high speed civil transportation combustor applications

NASA Technical Reports Server (NTRS)

Okhio, Cyril B.

1995-01-01

A theoretical and an experimental design study of subsonic flow through curved-wall annular diffusers is being carried out in order to establish the most pertinent design parameters for such devices and the implications of their application in the design of engine components in the aerospace industries. This investigation consists of solving numerically the full Navier Stokes and Continuity equations for the time-mean flow. Various models of turbulence are being evaluated for adoption throughout the study and comparisons would be made with experimental data where they exist. Assessment of diffuser performance based on the dissipated mechanical energy would also be made. The experimental work involves the application of Computer Aided Design software tool to the development of a suitable annular diffuser geometry and the subsequent downloading of such data to a CNC machine at Central State University. The results of the investigations are expected to indicate that more cost effective component design of such devices as effective component design of such devices as diffusers which normally contain complex flows can still be achieved. In this regard a review paper was accepted and presented at the First International Conference on High Speed Civil Transportation Research held at North Carolina A&T in December of 1994.

Atomisti modeling of the microstructure and transport properties of lead-free solder alloys

NASA Astrophysics Data System (ADS)

Sellers, Michael S.

Damage mechanics models of lead-free solder joints in nanoelectronics continue to improve, and in doing so begin to utilize quantitative values describing processes at the atomic level, governing phenomena like electromigration and thermomigration. In particular, knowledge of the transport properties of specific microstructures helps continuum level models fully describe these larger-scale damage phenomena via multi-scale analysis. For example, diffusivities for different types of grain boundaries (fast diffusion paths for solvent and solute atoms, and vacancies), and a description of the boundary structure as a function of temperature, are critical in modeling solder microstructure evolution and, consequently, joint behavior under extreme temperature and electric current. Moreover, for damage that develops at larger length scales, surface energies and diffusivities play important roles in characterizing void stability and morphology. Unfortunately, experiments that investigate these kind of damage phenomena in the atomistic realm are often inconsistent or unable to directly quantify important parameters. One case is the particular transport and structural properties of grain boundaries in Sn (the main component in lead-free solder alloys) and their behavior in the presence of Ag and Cu impurities. This information is crucial in determining accurate diffusivity values for the common SnAgCu (SAC) type solder. Although an average grain boundary diffusivity has been reported for polycrystalline Sn in several works, the value for grain boundary width is estimated and specific diffusivities for boundaries known to occur in Sn have not been reported, to say nothing of solute effects on Sn diffusivity and grain boundary structure. Similarly, transport properties of Sn surfaces remain relatively uninvestigated as well. These gaps and inconsistencies in atomistic data must be remedied for micro- and macro-scale modeling to improve. As a complement to experimental work and possessing the ability to fill in the gaps, molecular simulation serves to reinforce experimental predictions and provide insight into the atomistic processes that govern studied phenomena. In the present body of work, we employ molecular statics and dynamics simulations in the characterization and computation of betaSn surface energies and surface diffusivities, the determination of diffusivities and structural properties of specific betaSn grain boundaries, and the investigation of Cu and Ag solute effects on betaSn grain boundaries. In our study of betaSn surfaces, energies for low number Miller index surfaces are computed and the (100) plane is found to have the lowest un-relaxed energy. We then find that two simple hopping mechanisms dominate adatom diffusion transitions on this surface. For each, we determine hopping rates of the adatom and compute its tracer diffusivity. Our work on grain boundaries investigates the self-diffusion properties and structure of several betaSn symmetric tilt grain boundaries using molecular dynamics simulations. We find that larger diffusive widths are exhibited by higher excess potential energy grain boundaries. Diffusivities in the directions parallel to the interface plane are also computed and activation energies are found with the Arrhenius relation. These are shown to agree well with experimental data. Finally, we examine the effect that solute atoms of Ag and Cu have on the microstructure of betaSn. Excess energies of the (101) symmetric tilt betaSn grain boundary are computed as a function of solute concentration at the interface, and we show that Ag lowers the energy at a greater rate than Cu. We also quantify segregation enthalpies and critical solute concentrations (where the excess energy of the boundary is reduced to zero). The effect of solute type on shear stress is also examined, and we show that solute has a strong effect on the stabilization of higher energy grain boundaries under shear stress. We then look at the self-diffusivity of Sn in the (101) symmetric tilt betaSn grain boundary and show that adding both Ag or Cu decrease the grain boundary self-diffusivity of Sn as solute amount in the interface increases. Effects of larger concentrations of Cu in particular are also investigated.

Efficiency of centrifugal mechanism in producing PeV neutrinos from active galactic nuclei

NASA Astrophysics Data System (ADS)

Osmanov, Zaza; Mahajan, Swadesh; Machabeli, George; Chkheidze, Nino

2018-05-01

A several-step theoretical model is constructed to trace the origin of ultra high energy (UHE) [ 1 - 2 ] PeV neutrinos detected, recently, by the IceCube collaboration. Protons in the AGN magnetosphere, experiencing different gravitational centrifugal force, provide free energy for the parametric excitation of Langmuir waves via a generalized two-stream instability. Landau damping of these waves, outside the AGN magnetosphere, can accelerate protons to ultra high energies. The ultimate source for this mechanism, the Langmuir-Landau-Centrifugal-Drive (LLCD), is the gravitational energy of the compact object. The LLCD generated UHE protons provide the essential ingredient in the creation of UHE neutrinos via appropriate hadronic reactions; protons of energy 1017 eV can be generated in the plasmas surrounding AGN with bolometric luminosities of the order of 1043 ergs s-1. By estimating the diffusive energy flux of extragalactic neutrinos in the energy interval [ 1 - 2 ] PeV, we find that an acceptably small fraction 0.003% of the total bolometric luminosity will suffice to create the observed fluxes of extragalactic ultra-high energy neutrinos.

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.

Removing the barrier to the calculation of activation energies: Diffusion coefficients and reorientation times in liquid water.

PubMed

Piskulich, Zeke A; Mesele, Oluwaseun O; Thompson, Ward H

2017-10-07

General approaches for directly calculating the temperature dependence of dynamical quantities from simulations at a single temperature are presented. The method is demonstrated for self-diffusion and OH reorientation in liquid water. For quantities which possess an activation energy, e.g., the diffusion coefficient and the reorientation time, the results from the direct calculation are in excellent agreement with those obtained from an Arrhenius plot. However, additional information is obtained, including the decomposition of the contributions to the activation energy. These results are discussed along with prospects for additional applications of the direct approach.

Diffusion-enhanced Förster resonance energy transfer and the effects of external quenchers and the donor quantum yield.

PubMed

Jacob, Maik H; Dsouza, Roy N; Ghosh, Indrajit; Norouzy, Amir; Schwarzlose, Thomas; Nau, Werner M

2013-01-10

The structural and dynamic properties of a flexible peptidic chain codetermine its biological activity. These properties are imprinted in intrachain site-to-site distances as well as in diffusion coefficients of mutual site-to-site motion. Both distance distribution and diffusion determine the extent of Förster resonance energy transfer (FRET) between two chain sites labeled with a FRET donor and acceptor. Both could be obtained from time-resolved FRET measurements if their individual contributions to the FRET efficiency could be systematically varied. Because the FRET diffusion enhancement (FDE) depends on the donor-fluorescence lifetime, it has been proposed that the FDE can be reduced by shortening the donor lifetime through an external quencher. Benefiting from the high diffusion sensitivity of short-distance FRET, we tested this concept experimentally on a (Gly-Ser)(6) segment labeled with the donor/acceptor pair naphthylalanine/2,3-diazabicyclo[2.2.2]oct-2-ene (NAla/Dbo). Surprisingly, the very effective quencher potassium iodide (KI) had no effect at all on the average donor-acceptor distance, although the donor lifetime was shortened from ca. 36 ns in the absence of KI to ca. 3 ns in the presence of 30 mM KI. We show that the proposed approach had to fail because it is not the experimentally observed but the radiative donor lifetime that controls the FDE. Because of that, any FRET ensemble measurement can easily underestimate diffusion and might be misleading even if it employs the Haas-Steinberg diffusion equation (HSE). An extension of traditional FRET analysis allowed us to evaluate HSE simulations and to corroborate as well as generalize the experimental results. We demonstrate that diffusion-enhanced FRET depends on the radiative donor lifetime as it depends on the diffusion coefficient, a useful symmetry that can directly be applied to distinguish dynamic and structural effects of viscous cosolvents on the polymer chain. We demonstrate that the effective FRET rate and the recovered donor-acceptor distance depend on the quantum yield, most strongly in the absence of diffusion, which has to be accounted for in the interpretation of distance trends monitored by FRET.

Measurements of the Activation Energies for Atomic Hydrogen Diffusion on Pure Solid CO

NASA Astrophysics Data System (ADS)

Kimura, Y.; Tsuge, M.; Pirronello, V.; Kouchi, A.; Watanabe, N.

2018-05-01

The diffusion of hydrogen atoms on dust grains is a key process in the formation of interstellar H2 and some hydrogenated molecules such as formaldehyde and methanol. We investigate the adsorption and diffusion of H atoms on pure solid CO as an analog of dust surfaces observed toward some cold interstellar regions. Using a combination of photostimulated desorption and resonance-enhanced multiphoton ionization methods to detect H atoms directly, the relative adsorption probabilities and diffusion coefficients of the H atoms are measured on pure solid CO at 8, 12, and 15 K. There is little difference between the diffusion coefficients of the hydrogen and deuterium atoms, indicating that the diffusion is limited by thermal hopping. The activation energies controlling the H-atom diffusion depend on the surface temperature, and values of 22, 30, and ∼37 meV were obtained for 8, 12, and 15 K, respectively.

[Diffusion and diffusion-osmosis models of the charged macromolecule transfer in barriers of biosystems].

PubMed

Varakin, A I; Mazur, V V; Arkhipova, N V; Serianov, Iu V

2009-01-01

Mathematical models of the transfer of charged macromolecules have been constructed on the basis of the classical equations of electromigration diffusion of Helmholtz-Smolukhovskii, Goldman, and Goldman-Hodgkin-Katz. It was shown that ion transfer in placental (mimicking lipid-protein barriers) and muscle barriers occurs by different mechanisms. In placental barriers, the electromigration diffusion occurs along lipid-protein channels formed due to the conformational deformation of phospholipid and protein molecules with the coefficients of diffusion D = (2.6-3.6) x 10(-8) cm2/s. The transfer in muscle barriers is due to the migration across charged interfibrillar channels with the negative diffusion activation energy, which is explained by changes in the structure of muscle fibers and expenditures of thermal energy for the extrusion of Cl- from channel walls with the diffusion coefficient D = (6.0-10.0) x 10(-6) cm2/s.

First-principles investigation of point defect and atomic diffusion in Al2Ca

NASA Astrophysics Data System (ADS)

Tian, Xiao; Wang, Jia-Ning; Wang, Ya-Ping; Shi, Xue-Feng; Tang, Bi-Yu

2017-04-01

Point defects and atomic diffusion in Al2Ca have been studied from first-principles calculations within density functional framework. After formation energy and relative stability of point defects are investigated, several predominant diffusion processes in Al2Ca are studied, including sublattice one-step mechanism, 3-jump vacancy cycles and antistructure sublattice mechanism. The associated energy profiles are calculated with climbing image nudged elastic band (CI-NEB) method, then the saddle points and activation barriers during atomic diffusion are further determined. The resulted activation barriers show that both Al and Ca can diffuse mainly mediated by neighbor vacancy on their own sublattice. 3-jump cycle mechanism mediated by VCa may make some contribution to the overall Al diffusion. And antistructure (AS) sublattice mechanism can also play an important role in Ca atomic diffusion owing to the moderate activation barrier.

Diffusion behavior of Cu/Ta heterogeneous interface under high temperature and high strain: An atomistic investigation

NASA Astrophysics Data System (ADS)

Li, Ganglong; Wu, Houya; Luo, Honglong; Chen, Zhuo; Tay, Andrew A. O.; Zhu, Wenhui

2017-09-01

Three-dimensional (3D) integration technology using Cu interconnections has emerged as a promising solution to improve the performance of silicon microelectronic devices. However, Cu diffuses into SiO2 and requires a barrier layer such as Ta to ensure acceptable reliability. In this paper, the effects of temperature and strain normal to the interface on the inter-diffusion of Cu and Ta at annealing conditions are investigated using a molecular dynamics (MD) technique with embedded atomic method (EAM) potentials. Under thermal annealing conditions without strain, it is found that a Cu-rich diffusion region approximately 2 nm thick is formed at 1000 K after 10 ns of annealing. Ta is capable of diffusing into the interior of Cu but Cu hardly diffuses into the inner lattice of Ta. At the Cu side near the interface an amorphous structure is formed due to the process of diffusion. The diffusion activation energy of Cu and Ta are found to be 0.9769 and 0.586 eV, respectively. However, when a strain is applied, a large number of crystal defects are generated in the sample. As the strain is increased, extrinsic stacking faults (ESFs) and lots of Shockley partial dislocations appear. The density of the dislocations and the diffusion channels increase, promoting the diffusion of Cu atoms into the inner lattice of Ta. The thickness of the diffusion layer increases to 4 times the value when only a temperature load of 700 K is applied. The MD simulations demonstrated that Ta is very effective as a barrier layer under thermal loading only, and its effectiveness is impaired by tensile strain at the Cu/Ta interface. The simulations also clarified the mechanism that caused the impairment. The methodology and approach described in this paper can be followed further to study the effectiveness of barrier layers under various annealing and strain conditions, and to determine the minimum thickness of barrier layers required for a particular application.

Phonon spectroscopy with sub-meV resolution by femtosecond x-ray diffuse scattering

DOE PAGES

Zhu, Diling; Robert, Aymeric; Henighan, Tom; ...

2015-08-10

We present a reconstruction of the transverse acoustic phonon dispersion of germanium from femtosecond time-resolved x-ray diffuse scattering measurements at the Linac Coherent Light Source. We demonstrate an energy resolution of 0.3 meV with a momentum resolution of 0.01 nm -1 using 10-keV x rays with a bandwidth of ~ 1 eV. This high resolution was achieved simultaneously for a large section of reciprocal space including regions closely following three of the principal symmetry directions. The phonon dispersion was reconstructed with less than 3 h of measurement time, during which neither the x-ray energy, the sample orientation, nor the detectormore » position were scanned. In conclusion, these results demonstrate how time-domain measurements can complement conventional frequency domain inelastic-scattering techniques.« less

Diffusion, Fluxes, Friction Forces, and Joule Heating in Two-Temperature Multicomponent Magnetohydrodynamics

NASA Technical Reports Server (NTRS)

Chang, C. H.

1999-01-01

The relationship between Joule heating, diffusion fluxes, and friction forces has been studied for both total and electron thermal energy equations, using general expressions for multicomponent diffusion in two-temperature plasmas with the velocity dependent Lorentz force acting on charged species in a magnetic field. It is shown that the derivation of Joule heating terms requires both diffusion fluxes and friction between species which represents the resistance experienced by the species moving at different relative velocities. It is also shown that the familiar Joule heating term in the electron thermal energy equation includes artificial effects produced by switching the convective velocity from the species velocity to the mass-weighted velocity, and thus should not be ignored even when there is no net energy dissipation.

Constraints on the extremely-high energy cosmic neutrino flux with the IceCube 2008-2009 data

NASA Astrophysics Data System (ADS)

Abbasi, R.; Abdou, Y.; Abu-Zayyad, T.; Adams, J.; Aguilar, J. A.; Ahlers, M.; Andeen, K.; Auffenberg, J.; Bai, X.; Baker, M.; Barwick, S. W.; Bay, R.; Bazo Alba, J. L.; Beattie, K.; Beatty, J. J.; Bechet, S.; Becker, J. K.; Becker, K.-H.; Benabderrahmane, M. L.; Benzvi, S.; Berdermann, J.; Berghaus, P.; Berley, D.; Bernardini, E.; Bertrand, D.; Besson, D. Z.; Bindig, D.; Bissok, M.; Blaufuss, E.; Blumenthal, J.; Boersma, D. J.; Bohm, C.; Bose, D.; Böser, S.; Botner, O.; Braun, J.; Brown, A. M.; Buitink, S.; Carson, M.; Chirkin, D.; Christy, B.; Clem, J.; Clevermann, F.; Cohen, S.; Colnard, C.; Cowen, D. F.; D'Agostino, M. V.; Danninger, M.; Daughhetee, J.; Davis, J. C.; de Clercq, C.; Demirörs, L.; Denger, T.; Depaepe, O.; Descamps, F.; Desiati, P.; de Vries-Uiterweerd, G.; Deyoung, T.; Díaz-Vélez, J. C.; Dierckxsens, M.; Dreyer, J.; Dumm, J. P.; Ehrlich, R.; Eisch, J.; Ellsworth, R. W.; Engdegård, O.; Euler, S.; Evenson, P. A.; Fadiran, O.; Fazely, A. R.; Fedynitch, A.; Feusels, T.; Filimonov, K.; Finley, C.; Fischer-Wasels, T.; Foerster, M. M.; Fox, B. D.; Franckowiak, A.; Franke, R.; Gaisser, T. K.; Gallagher, J.; Geisler, M.; Gerhardt, L.; Gladstone, L.; Glüsenkamp, T.; Goldschmidt, A.; Goodman, J. A.; Gora, D.; Grant, D.; Griesel, T.; Groß, A.; Grullon, S.; Gurtner, M.; Ha, C.; Hallgren, A.; Halzen, F.; Han, K.; Hanson, K.; Heinen, D.; Helbing, K.; Herquet, P.; Hickford, S.; Hill, G. C.; Hoffman, K. D.; Homeier, A.; Hoshina, K.; Hubert, D.; Huelsnitz, W.; Hülß, J.-P.; Hulth, P. O.; Hultqvist, K.; Hussain, S.; Ishihara, A.; Jacobsen, J.; Japaridze, G. S.; Johansson, H.; Joseph, J. M.; Kampert, K.-H.; Kappes, A.; Karg, T.; Karle, A.; Kelley, J. L.; Kenny, P.; Kiryluk, J.; Kislat, F.; Klein, S. R.; Köhne, J.-H.; Kohnen, G.; Kolanoski, H.; Köpke, L.; Kopper, S.; Koskinen, D. J.; Kowalski, M.; Kowarik, T.; Krasberg, M.; Krings, T.; Kroll, G.; Kuwabara, T.; Labare, M.; Lafebre, S.; Laihem, K.; Landsman, H.; Larson, M. J.; Lauer, R.; Lünemann, J.; Madsen, J.; Majumdar, P.; Marotta, A.; Maruyama, R.; Mase, K.; Matis, H. S.; Meagher, K.; Merck, M.; Mészáros, P.; Meures, T.; Middell, E.; Milke, N.; Miller, J.; Montaruli, T.; Morse, R.; Movit, S. M.; Nahnhauer, R.; Nam, J. W.; Naumann, U.; Nießen, P.; Nygren, D. R.; Odrowski, S.; Olivas, A.; Olivo, M.; O'Murchadha, A.; Ono, M.; Panknin, S.; Paul, L.; Pérez de Los Heros, C.; Petrovic, J.; Piegsa, A.; Pieloth, D.; Porrata, R.; Posselt, J.; Price, P. B.; Przybylski, G. T.; Rawlins, K.; Redl, P.; Resconi, E.; Rhode, W.; Ribordy, M.; Rizzo, A.; Rodrigues, J. P.; Roth, P.; Rothmaier, F.; Rott, C.; Ruhe, T.; Rutledge, D.; Ruzybayev, B.; Ryckbosch, D.; Sander, H.-G.; Santander, M.; Sarkar, S.; Schatto, K.; Schmidt, T.; Schönwald, A.; Schukraft, A.; Schultes, A.; Schulz, O.; Schunck, M.; Seckel, D.; Semburg, B.; Seo, S. H.; Sestayo, Y.; Seunarine, S.; Silvestri, A.; Slipak, A.; Spiczak, G. M.; Spiering, C.; Stamatikos, M.; Stanev, T.; Stephens, G.; Stezelberger, T.; Stokstad, R. G.; Stössl, A.; Stoyanov, S.; Strahler, E. A.; Straszheim, T.; Stür, M.; Sullivan, G. W.; Swillens, Q.; Taavola, H.; Taboada, I.; Tamburro, A.; Tepe, A.; Ter-Antonyan, S.; Tilav, S.; Toale, P. A.; Toscano, S.; Tosi, D.; Turčan, D.; van Eijndhoven, N.; Vandenbroucke, J.; van Overloop, A.; van Santen, J.; Vehring, M.; Voge, M.; Walck, C.; Waldenmaier, T.; Wallraff, M.; Walter, M.; Weaver, Ch.; Wendt, C.; Westerhoff, S.; Whitehorn, N.; Wiebe, K.; Wiebusch, C. H.; Williams, D. R.; Wischnewski, R.; Wissing, H.; Wolf, M.; Wood, T. R.; Woschnagg, K.; Xu, C.; Xu, X. W.; Yodh, G.; Yoshida, S.; Zarzhitsky, P.

2011-05-01

We report on a search for extremely-high energy neutrinos with energies greater than 106GeV using the data taken with the IceCube detector at the South Pole. The data was collected between April 2008 and May 2009 with the half-completed IceCube array. The absence of signal candidate events in the sample of 333.5 days of live time significantly improves model-independent limits from previous searches and allows to place a limit on the diffuse flux of cosmic neutrinos with an E-2 spectrum in the energy range 2.0×106-6.3×109GeV to a level of E2ϕ≤3.6×10-8GeVcm-2sec-1sr-1.

Ion transport and loss in the Earth's quiet ring current. 2: Diffusion and magnetosphere-ionosphere coupling

NASA Technical Reports Server (NTRS)

Sheldon, R. B.

1994-01-01

We have studied the transport and loss of H(+), He(+), and He(++) ions in the Earth's quiet time ring current (1 to 300 keV/e, 3 to 7 R(sub E), Kp less than 2+, absolute value of Dst less than 11, 70 to 110 degs pitchangles, all LT) comparing the standard radial diffusion model developed for the higher-energy radiation belt particles with measurements of the lower energy ring current ions in a previous paper. Large deviations of that model, which fit only 50% of the data to within a factor of 10, suggested that another transport mechanism is operating in the ring current. Here we derive a modified diffusion coefficient corrected for electric field effects on ring current energy ions that fit nearly 80% of the data to within a factor of 2. Thus we infer that electric field fluctuations from the low-latitude to midlatitude ionosphere (ionospheric dynamo) dominated the ring current transport, rather than high-latitude or solar wind fluctuations. Much of the remaining deviation may arise from convective electric field transport of the E less than 30 keV particles. Since convection effects cannot be correctly treated with this azimuthally symmetric model, we defer treatment of the lowest-energy ions to a another paper. We give chi(exp 2) contours for the best fit, showing the dependence of the fit upon the internal/external spectral power of the predicted electric and magnetic field fluctuations.

Inorganic nanostructured materials for high performance electrochemical supercapacitors

NASA Astrophysics Data System (ADS)

Liu, Sheng; Sun, Shouheng; You, Xiao-Zeng

2014-01-01

Electrochemical supercapacitors (ES) are a well-known energy storage system that has high power density, long life-cycle and fast charge-discharge kinetics. Nanostructured materials are a new generation of electrode materials with large surface area and short transport/diffusion path for ions and electrons to achieve high specific capacitance in ES. This mini review highlights recent developments of inorganic nanostructure materials, including carbon nanomaterials, metal oxide nanoparticles, and metal oxide nanowires/nanotubes, for high performance ES applications.

Inorganic nanostructured materials for high performance electrochemical supercapacitors.

PubMed

Liu, Sheng; Sun, Shouheng; You, Xiao-Zeng

2014-02-21

Electrochemical supercapacitors (ES) are a well-known energy storage system that has high power density, long life-cycle and fast charge-discharge kinetics. Nanostructured materials are a new generation of electrode materials with large surface area and short transport/diffusion path for ions and electrons to achieve high specific capacitance in ES. This mini review highlights recent developments of inorganic nanostructure materials, including carbon nanomaterials, metal oxide nanoparticles, and metal oxide nanowires/nanotubes, for high performance ES applications.

Processes to improve energy efficiency during pumping and aeration of recirculating water in circular tank systems

USDA-ARS?s Scientific Manuscript database

Conventional gas transfer technologies for aquaculture systems occupy a large amount of space, require considerable capital investment, and can contribute to high electricity demand. In addition, diffused aeration in a circular tank can interfere with the hydrodynamics of water rotation and the spee...

Microbial community structure and functioning in marine sediments associated with diffuse hydrothermal venting assessed by integrated meta-omics.

PubMed

Urich, Tim; Lanzén, Anders; Stokke, Runar; Pedersen, Rolf B; Bayer, Christoph; Thorseth, Ingunn H; Schleper, Christa; Steen, Ida H; Ovreas, Lise

2014-09-01

Deep-sea hydrothermal vents are unique environments on Earth, as they host chemosynthetic ecosystems fuelled by geochemical energy with chemolithoautotrophic microorganisms at the basis of the food webs. Whereas discrete high-temperature venting systems have been studied extensively, the microbiotas associated with low-temperature diffuse venting are not well understood. We analysed the structure and functioning of microbial communities in two diffuse venting sediments from the Jan Mayen vent fields in the Norwegian-Greenland Sea, applying an integrated 'omics' approach combining metatranscriptomics, metaproteomics and metagenomics. Polymerase chain reaction-independent three-domain community profiling showed that the two sediments hosted highly similar communities dominated by Epsilonproteobacteria, Deltaproteobacteria and Gammaproteobacteria, besides ciliates, nematodes and various archaeal taxa. Active metabolic pathways were identified through transcripts and peptides, with genes of sulphur and methane oxidation, and carbon fixation pathways highly expressed, in addition to genes of aerobic and anaerobic (nitrate and sulphate) respiratory chains. High expression of chemotaxis and flagella genes reflected a lifestyle in a dynamic habitat rich in physico-chemical gradients. The major metabolic pathways could be assigned to distinct taxonomic groups, thus enabling hypotheses about the function of the different prokaryotic and eukaryotic taxa. This study advances our understanding of the functioning of microbial communities in diffuse hydrothermal venting sediments. © 2013 Society for Applied Microbiology and John Wiley & Sons Ltd.

Ionic conduction in sodium azide under high pressure: Experimental and theoretical approaches

NASA Astrophysics Data System (ADS)

Wang, Qinglin; Ma, Yanzhang; Sang, Dandan; Wang, Xiaoli; Liu, Cailong; Hu, Haiquan; Wang, Wenjun; Zhang, Bingyuan; Fan, Quli; Han, Yonghao; Gao, Chunxiao

2018-04-01

Alkali metal azides can be used as starting materials for the synthesis of polymeric nitrogen, a potential material of high energy density. In this letter, we report the ionic transport behavior in sodium azide under high pressure by in situ impedance spectroscopy and density functional theory calculations. The ionic transportation consists of ion transfer and Warburg diffusion processes. The ionic migration channels and barrier energy were given for the high-pressure phases. The enhanced ionic conductivity of the γ phase with pressure is because of the formation of space charge regions in the grain boundaries. This ionic conduction and grain boundary effect in NaN3 under pressures could shed light on the better understanding of the conduction mechanism of alkali azides and open up an area of research for polymeric nitrogen in these compounds and other high-energy-density polynitrides.

Flexible holey graphene paper electrodes with enhanced rate capability for energy storage applications.

PubMed

Zhao, Xin; Hayner, Cary M; Kung, Mayfair C; Kung, Harold H

2011-11-22

The unique combination of high surface area, high electrical conductivity and robust mechanical integrity has attracted great interest in the use of graphene sheets for future electronics applications. Their potential applications for high-power energy storage devices, however, are restricted by the accessible volume, which may be only a fraction of the physical volume, a consequence of the compact geometry of the stack and the ion mobility. Here we demonstrated that remarkably enhanced power delivery can be realized in graphene papers for the use in Li-ion batteries by controlled generation of in-plane porosity via a mechanical cavitation-chemical oxidation approach. These flexible, holey graphene papers, created via facile microscopic engineering, possess abundant ion binding sites, enhanced ion diffusion kinetics, and excellent high-rate lithium-ion storage capabilities, and are suitable for high-performance energy storage devices. © 2011 American Chemical Society

Diffuse Hard X-Ray Emission in Starburst Galaxies as Synchrotron from Very High Energy Electrons

NASA Astrophysics Data System (ADS)

Lacki, Brian C.; Thompson, Todd A.

2013-01-01

The origin of the diffuse hard X-ray (2-10 keV) emission from starburst galaxies is a long-standing problem. We suggest that synchrotron emission of 10-100 TeV electrons and positrons (e ±) can contribute to this emission, because starbursts have strong magnetic fields. We consider three sources of e ± at these energies: (1) primary electrons directly accelerated by supernova remnants, (2) pionic secondary e ± created by inelastic collisions between cosmic ray (CR) protons and gas nuclei in the dense interstellar medium of starbursts, and (3) pair e ± produced between the interactions between 10 and 100 TeV γ-rays and the intense far-infrared (FIR) radiation fields of starbursts. We create one-zone steady-state models of the CR population in the Galactic center (R <= 112 pc), NGC 253, M82, and Arp 220's nuclei, assuming a power-law injection spectrum for electrons and protons. We consider different injection spectral slopes, magnetic field strengths, CR acceleration efficiencies, and diffusive escape times, and include advective escape, radiative cooling processes, and secondary and pair e ±. We compare these models to extant radio and GeV and TeV γ-ray data for these starbursts, and calculate the diffuse synchrotron X-ray and inverse Compton (IC) luminosities of these starbursts in the models which satisfy multiwavelength constraints. If the primary electron spectrum extends to ~PeV energies and has a proton/electron injection ratio similar to the Galactic value, we find that synchrotron emission contributes 2%-20% of their unresolved, diffuse hard X-ray emission. However, there is great uncertainty in this conclusion because of the limited information on the CR electron spectrum at these high energies. IC emission is likewise a minority of the unresolved X-ray emission in these starbursts, from 0.1% in the Galactic center to 10% in Arp 220's nuclei, with the main uncertainty being the starbursts' magnetic field. We also model generic starbursts, including submillimeter galaxies, in the context of the FIR-X-ray relation, finding that anywhere between 0% and 16% of the total hard X-ray emission is synchrotron for different parameters, and up to 2% in the densest starbursts assuming an E -2.2 injection spectrum and a diffusive escape time of 10 Myr (E/3 GeV)-1/2 (h/100 pc). Neutrino observations by IceCube and TeV γ-ray data from HESS, VERITAS, and CTA can further constrain the synchrotron X-ray emission of starbursts. Our models do not constrain the possibility of hard, second components of primary e ± from sources like pulsars in starbursts, which could enhance the synchrotron X-ray emission further.

Grain boundary crystallography in polycrystalline yttria-stabilised cubic zirconia

NASA Astrophysics Data System (ADS)

Kini, Maya K.

2018-07-01

Properties of grain boundaries such as grain boundary energy, mobility and diffusion are reported to depend strongly on their crystallography. While studies on ceramic bicrystals with low Σ misorientations have shown highly ordered structures and low energies, studies on dense polycrystalline ceramics often show the significance of grain boundary planes. In the present study, grain boundary plane distributions were studied for yttria-stabilised cubic zirconia with varying grain sizes using Electron Back Scattered Diffraction technique combined with a stereological approach. Despite nearly isotropic grain boundary plane distributions, a highly anisotropic grain boundary character distribution is observed for specific misorientations. Certain low-energy symmetric tilts such as Σ3 and Σ11 are found to occur with high frequencies across the grain size range studied, leading to an inverse correlation between GB energy and frequency of occurrence, consistent with other ceramics studied in literature.

Reflection high energy electron diffraction observation of surface mass transport at the two- to three-dimensional growth transition of InAs on GaAs(001)

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

Patella, F.; Arciprete, F.; Fanfoni, M.

2005-12-19

We have followed by reflection high-energy electron diffraction the nucleation of InAs quantum dots on GaAs(001), grown by molecular-beam epitaxy with growth interruptions. Surface mass transport gives rise, at the critical InAs thickness, to a huge nucleation of three-dimensional islands within 0.2 monolayers (ML). Such surface mass diffusion has been evidenced by observing the transition of the reflection high-energy electron diffraction pattern from two- to three-dimensional during the growth interruption after the deposition of 1.59 ML of InAs. It is suggested that the process is driven by the As{sub 2} adsorption-desorption process and by the lowering of the In bindingmore » energy due to compressive strain. The last condition is met first in the region surrounding dots at step edges where nucleation predominantly occurs.« less

Tuning Li-Ion Diffusion in α-LiMn 1–x Fe x PO 4 Nanocrystals by Antisite Defects and Embedded β-Phase for Advanced Li-Ion Batteries

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

Hu, Jiangtao; Xiao, Yinguo; Tang, Hanting

Olivine-structured LiMn1-xFexPO4 has become a promising candidate for cathode materials owing to its higher working voltage of 4.1 V and thus larger energy density than that of LiFePO4, which has been used for electric vehicles batteries with the advantage of high safety but disadvantage of low energy density due to its lower working voltage of 3.4 V. One drawback of LiMn1-xFexPO4 electrode is its relatively low electronic and Li-ionic conductivity with Li-ion one-dimensional diffusion. Herein, olivine-structured α-LiMn0.5Fe0.5PO4 nanocrystals were synthesized with optimized Li-ion diffusion channels in LiMn1-xFexPO4 nanocrystals by inducing high concentrations of Fe2+-Li+ antisite defects, which showed impressive capacitymore » improvements of approaching 162, 127, 73, and 55 mAh g-1 at 0.1, 10, 50, and 100 C, respectively, and a long-term cycling stability of maintaining about 74% capacity after 1000 cycles at 10 C. By using high-resolution transmission electron microscopy imaging and joint refinement of hard X-ray and neutron powder diffraction patterns, we revealed that the extraordinary high-rate performance could be achieved by suppressing the formation of electrochemically inactive phase (β-LiMn1-xFexPO4, which is first reported in this work) embedded in α-LiMn0.5Fe0.5PO4. Because of the coherent orientation relationship between β- and α- phases, the β-phase embedded would impede the Li+ diffusion along the [100] and/or [001] directions that was activated by the high density of Fe2+-Li+ antisite (4.24%) in α-phase. Thus, by optimizing concentrations of Fe2+-Li+ antisite defects and suppressing β-phase-embedded olivine structure, Li-ion diffusion properties in LiMn1-xFexPO4 nanocrystals can be tuned by generating new Li+ tunneling. These findings may provide insights into the design and generation of other advanced electrode materials with improved rate performance.« less

Tuning Li-Ion Diffusion in α-LiMn 1–xFe xPO 4 Nanocrystals by Antisite Defects and Embedded β-Phase for Advanced Li-Ion Batteries

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

Hu, Jiangtao; Xiao, Yinguo; Tang, Hanting

Olivine-structured LiMn 1–xFe xPO 4 has become a promising candidate for cathode materials owing to its higher working voltage of 4.1 V and thus larger energy density than that of LiFePO 4, which has been used for electric vehicles batteries with the advantage of high safety but disadvantage of low energy density due to its lower working voltage of 3.4 V. One drawback of LiMn 1–xFe xPO 4 electrode is its relatively low electronic and Li-ionic conductivity with Li-ion one-dimensional diffusion. In this paper, olivine-structured α-LiMn 0.5Fe 0.5PO 4 nanocrystals were synthesized with optimized Li-ion diffusion channels in LiMn 1–xFemore » xPO 4 nanocrystals by inducing high concentrations of Fe 2+–Li + antisite defects, which showed impressive capacity improvements of approaching 162, 127, 73, and 55 mAh g –1 at 0.1, 10, 50, and 100 C, respectively, and a long-term cycling stability of maintaining about 74% capacity after 1000 cycles at 10 C. By using high-resolution transmission electron microscopy imaging and joint refinement of hard X-ray and neutron powder diffraction patterns, we revealed that the extraordinary high-rate performance could be achieved by suppressing the formation of electrochemically inactive phase (β-LiMn 1–xFe xPO 4, which is first reported in this work) embedded in α-LiMn 0.5Fe 0.5PO 4. Because of the coherent orientation relationship between β- and α-phases, the β-phase embedded would impede the Li + diffusion along the [100] and/or [001] directions that was activated by the high density of Fe 2+–Li + antisite (4.24%) in α-phase. Thus, by optimizing concentrations of Fe 2+–Li + antisite defects and suppressing β-phase-embedded olivine structure, Li-ion diffusion properties in LiMn 1–xFe xPO 4 nanocrystals can be tuned by generating new Li + tunneling. Finally, these findings may provide insights into the design and generation of other advanced electrode materials with improved rate performance.« less

Tuning Li-Ion Diffusion in α-LiMn 1–xFe xPO 4 Nanocrystals by Antisite Defects and Embedded β-Phase for Advanced Li-Ion Batteries

DOE PAGES

Hu, Jiangtao; Xiao, Yinguo; Tang, Hanting; ...

2017-07-13

Olivine-structured LiMn 1–xFe xPO 4 has become a promising candidate for cathode materials owing to its higher working voltage of 4.1 V and thus larger energy density than that of LiFePO 4, which has been used for electric vehicles batteries with the advantage of high safety but disadvantage of low energy density due to its lower working voltage of 3.4 V. One drawback of LiMn 1–xFe xPO 4 electrode is its relatively low electronic and Li-ionic conductivity with Li-ion one-dimensional diffusion. In this paper, olivine-structured α-LiMn 0.5Fe 0.5PO 4 nanocrystals were synthesized with optimized Li-ion diffusion channels in LiMn 1–xFemore » xPO 4 nanocrystals by inducing high concentrations of Fe 2+–Li + antisite defects, which showed impressive capacity improvements of approaching 162, 127, 73, and 55 mAh g –1 at 0.1, 10, 50, and 100 C, respectively, and a long-term cycling stability of maintaining about 74% capacity after 1000 cycles at 10 C. By using high-resolution transmission electron microscopy imaging and joint refinement of hard X-ray and neutron powder diffraction patterns, we revealed that the extraordinary high-rate performance could be achieved by suppressing the formation of electrochemically inactive phase (β-LiMn 1–xFe xPO 4, which is first reported in this work) embedded in α-LiMn 0.5Fe 0.5PO 4. Because of the coherent orientation relationship between β- and α-phases, the β-phase embedded would impede the Li + diffusion along the [100] and/or [001] directions that was activated by the high density of Fe 2+–Li + antisite (4.24%) in α-phase. Thus, by optimizing concentrations of Fe 2+–Li + antisite defects and suppressing β-phase-embedded olivine structure, Li-ion diffusion properties in LiMn 1–xFe xPO 4 nanocrystals can be tuned by generating new Li + tunneling. Finally, these findings may provide insights into the design and generation of other advanced electrode materials with improved rate performance.« less

Mechanochemical spinodal decomposition: a phenomenological theory of phase transformations in multi-component, crystalline solids

DOE PAGES

Rudraraju, Shiva; Van der Ven, Anton; Garikipati, Krishna

2016-06-10

Here, we present a phenomenological treatment of diffusion-driven martensitic phase transformations in multi-component crystalline solids that arise from non-convex free energies in mechanical and chemical variables. The treatment describes diffusional phase transformations that are accompanied by symmetry-breaking structural changes of the crystal unit cell and reveals the importance of a mechanochemical spinodal, defined as the region in strain-composition space, where the free-energy density function is non-convex. The approach is relevant to phase transformations wherein the structural order parameters can be expressed as linear combinations of strains relative to a high-symmetry reference crystal. The governing equations describing mechanochemical spinodal decomposition aremore » variationally derived from a free-energy density function that accounts for interfacial energy via gradients of the rapidly varying strain and composition fields. A robust computational framework for treating the coupled, higher-order diffusion and nonlinear strain gradient elasticity problems is presented. Because the local strains in an inhomogeneous, transforming microstructure can be finite, the elasticity problem must account for geometric nonlinearity. An evaluation of available experimental phase diagrams and first-principles free energies suggests that mechanochemical spinodal decomposition should occur in metal hydrides such as ZrH 2-2c. The rich physics that ensues is explored in several numerical examples in two and three dimensions, and the relevance of the mechanism is discussed in the context of important electrode materials for Li-ion batteries and high-temperature ceramics.« less

Effects of High-energy Particles on Accretion Flows onto a Supermassive Black Hole

NASA Astrophysics Data System (ADS)

Kimura, Shigeo S.; Toma, Kenji; Takahara, Fumio

2014-08-01

We study the effects of high-energy particles (HEPs) on the accretion flows onto a supermassive black hole and luminosities of escaping particles such as protons, neutrons, gamma rays, and neutrinos. We formulate a one-dimensional model of the two-component accretion flow consisting of thermal particles and HEPs, supposing that some fraction of the released energy is converted to the acceleration of HEPs. The thermal component is governed by fluid dynamics while the HEPs obey the moment equations of the diffusion-convection equation. By solving the time evolution of these equations, we obtain advection-dominated flows as the steady state solutions. The effects of the HEPs on the flow structures turn out to be small even if the pressure of the HEPs dominates over the thermal pressure. For a model in which the escaping protons take away almost all the energy released, the HEPs have a large enough influence to make the flow have a Keplerian angular velocity at the inner region. We calculate the luminosities of the escaping particles for these steady solutions. The escaping particles can extract the energy from about 10^{-4}\\dot{M} c^2 to 10^{-2}\\dot{M} c^2, where \\dot{M} is the mass accretion rate. The luminosities of the escaping particles depend on parameters such as the injection Lorentz factors, the mass accretion rates, and the diffusion coefficients. We also discuss some implications on the relativistic jet production by the escaping particles.

High-Energy Astrophysics. American and Soviet Perspectives

NASA Technical Reports Server (NTRS)

Lewin, Walter H. G. (Editor); Clark, George W. (Editor); Sunyaev, Rashid A. (Editor); Trivers, Kathleen Kearney (Editor); Abramson, David M. (Editor)

1991-01-01

The proceedings of the American-Soviet high energy astrophysics workshop, which was held at the Institute for Space Research in Moscow and the Abastumani Laboratory and Observatory in the republic of Georgia from June 18 to July 1, 1989, is presented. Topics discussed at the workshop include the inflationary universe; the large scale structure of the universe, the diffuse x-ray background; gravitational lenses, quasars, and active galactic nuclei (AGNs); infrared galaxies (results from IRAS); Supernova 1987A; millisecond radio pulsars; quasi-periodic oscillations in the x-ray flux of low mass X-ray binaries; and gamma ray bursts.

Kramers turnover: From energy diffusion to spatial diffusion using metadynamics

PubMed Central

Tiwary, Pratyush; Berne, B. J.

2016-01-01

We consider the rate of transition for a particle between two metastable states coupled to a thermal environment for various magnitudes of the coupling strength using the recently proposed infrequent metadynamics approach [P. Tiwary and M. Parrinello, Phys. Rev. Lett. 111, 230602 (2013)]. We are interested in understanding how this approach for obtaining rate constants performs as the dynamics regime changes from energy diffusion to spatial diffusion. Reassuringly, we find that the approach works remarkably well for various coupling strengths in the strong coupling regime, and to some extent even in the weak coupling regime. PMID:27059558

First Principles Studies for Lithium Intercalation and Diffusion Behaviors in MoS2 treated with the Compressive Sensing Cluster Expansion

NASA Astrophysics Data System (ADS)

Liu, Chi-Ping; Zhou, Fei; Ozolins, Vidvuds

2014-03-01

Molybdenum disulfide (MoS2) is a good candidate electrode material for high capacity energy storage applications, such as lithium ion batteries and supercapacitors. In this work, we investigate lithium intercalation and diffusion kinetics in MoS2 by using first-principles density-functional theory (DFT) calculations. Two different lithium intercalation sites (1-H and 2-T) in MoS2 are found to be stable for lithium intercalation at different van der Waals' (vdW) gap distances. It is found that both thermodynamic and kinetic properties are highly related to the interlayer vdW gap distance, and that the optimal gap distance leads to effective solid-state diffusion in MoS2. Additionally, through the use of compressive sensing, we build accurate cluster expansion models to study the thermodynamic properties of MoS2 at high lithium content by truncating the higher order effective clusters with significant contributions. The results show that compressive sensing cluster expansion is a rigorous and powerful tool for model construction for advanced electrochemical applications in the future.

High Field Transport of Free Carriers at the SI-SIO2 Interface.

DTIC Science & Technology

1983-10-27

nuotbor) - Investigations of interface transport, ballistic transport and generally speaking high field transport in silicon and III-V compounds are...Tang and K. Hess, "Energy Diffusion Equation for an Electron Gas Interacting with Polar Optical Phonons: Non- Parabolic Case," Solid State...deformation potential electron-phonon scattering coeffi- cents is preented for elemental and compound semiconductors. Explesions for t acoustical defonoation

The soft X-ray diffuse background observed with the HEAO 1 low-energy detectors

NASA Technical Reports Server (NTRS)

Garmire, G. P.; Nousek, J. A.; Apparao, K. M. V.; Burrows, D. N.; Fink, R. L.; Kraft, R. P.

1992-01-01

Results of a study of the diffuse soft-X-ray background as observed by the low-energy detectors of the A-2 experiment aboard the HEAO 1 satellite are reported. The observed sky intensities are presented as maps of the diffuse X-ray background sky in several energy bands covering the energy range 0.15-2.8 keV. It is found that the soft X-ray diffuse background (SXDB) between 1.5 and 2.8 keV, assuming a power law form with photon number index 1.4, has a normalization constant of 10.5 +/- 1.0 photons/sq cm s sr keV. Below 1.5 keV the spectrum of the SXDB exceeds the extrapolation of this power law. The low-energy excess for the NEP can be fitted with emission from a two-temperature equilibrium plasma model with the temperatures given by log I1 = 6.16 and log T2 = 6.33. It is found that this model is able to account for the spectrum below 1 keV, but fails to yield the observed Galactic latitude variation.

Molecular mechanism of hydrocarbons binding to the metal–organic framework

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

Sun, Xiuquan; Wick, Collin D.; Thallapally, Praveen K.

The adsorption and diffusivity of methane, ethane, n-butane, n-hexane and cyclohexane in a metal organic framework (MOF) with the organic linker tetrakis[4-(carboxyphenyl)oxamethyl]methane, the metal salt, Zn2+, and organic pillar, 4,4’-bipyridin was studied using molecular dynamics simulations. For the n-alkanes, the longer the chain, the lower the free energy of adsorption, which was attributed to a greater number of contacts between the alkane and MOF. Cyclohexane had a slightly higher adsorption free energy than n-hexane. Furthermore, for cyclo- and n-hexane, there were no significant differences in adsorption free energies between systems with low to moderate loadings. The diffusivity of the n-alkanesmore » was found to strongly depend on chain length with slower diffusion for longer chains. Cyclohexane had no effective diffusion, suggesting that the selectivity the MOF has towards n-hexane over cyclohexane is the result of kinetics instead of energetics. This work was supported by the U.S. Department of Energy's (DOE) Office of Basic Energy Sciences, Chemical Sciences program. The Pacific Northwest National Laboratory is operated by Battelle for DOE.« less

Enhanced Reciprocal Interactions between Molecular Stresses and Optoelectronic Energy Transfers for High Efficiency Long Life Devices Based on Conjugated Polymers

DTIC Science & Technology

2014-10-15

led to lower PL efficiencies. The latter, however, posed no problems for solar cells aplications . Furthermore, the molecular dipoles composed of...illuminated under the light of the energy falling in the absorption range of the conjugated polymer, the polymer chain mobility decreased...the other hand, increased concomitantly (Figs. 33, 35). The driving force for the molecular flows is the diffusion of the mobile PS chains toward

The Contribution of Compressional Magnetic Pumping to the Energization of the Earth's Outer Electron Radiation Belt During High-Speed Stream-Driven Storms

NASA Astrophysics Data System (ADS)

Borovsky, Joseph E.; Horne, Richard B.; Meredith, Nigel P.

2017-12-01

Compressional magnetic pumping is an interaction between cyclic magnetic compressions and pitch angle scattering with the scattering acting as a catalyst to allow the cyclic compressions to energize particles. Compressional magnetic pumping of the outer electron radiation belt at geosynchronous orbit in the dayside magnetosphere is analyzed by means of computer simulations, wherein solar wind compressions of the dayside magnetosphere energize electrons with electron pitch angle scattering by chorus waves and by electromagnetic ion cyclotron (EMIC) waves. The magnetic pumping is found to produce a weak bulk heating of the electron radiation belt, and it also produces an energetic tail on the electron energy distribution. The amount of energization depends on the robustness of the solar wind compressions and on the amplitude of the chorus and/or EMIC waves. Chorus-catalyzed pumping is better at energizing medium-energy (50-200 keV) electrons than it is at energizing higher-energy electrons; at high energies (500 keV-2 MeV) EMIC-catalyzed pumping is a stronger energizer. The magnetic pumping simulation results are compared with energy diffusion calculations for chorus waves in the dayside magnetosphere; in general, compressional magnetic pumping is found to be weaker at accelerating electrons than is chorus-driven energy diffusion. In circumstances when solar wind compressions are robust and when EMIC waves are present in the dayside magnetosphere without the presence of chorus, EMIC-catalyzed magnetic pumping could be the dominant energization mechanism in the dayside magnetosphere, but at such times loss cone losses will be strong.

Two types of diffusions at the cathode/electrolyte interface in IT-SOFCs

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

Li Zhipeng, E-mail: LI.Zhipeng@nims.go.jp; Mori, Toshiyuki; Auchterlonie, Graeme John

2011-09-15

Analytical transmission electron microscopy, in particular with the combination of energy dispersive X-ray spectroscopy (EDX) and electron energy-loss spectroscopy (EELS), has been performed to investigate the microstructure and microchemistry of the interfacial region between the cathode (La{sub 0.6}Sr{sub 0.4}Co{sub 0.8}Fe{sub 0.2}O{sub 3}, LSCF) and the electrolyte (Gd-doped ceria, GDC). Two types of diffusions, mutual diffusion between cathode and electrolyte as well as the diffusion along grain boundaries, have been clarified. These diffusions suggest that the chemical stability of LSCF and GDC are not as good as previously reported. The results are more noteworthy if we take into consideration the factmore » that such interdiffusions occur even during the sintering process of cell preparation. - Graphical Abstract: Two types of diffusions, the mutual diffusion and the diffusion along grain boundaries, occurred at the cathode/electrolyte interface of intermediate temperature solid state fuel cells, during cell preparation. The mutual diffusion is denoted by black arrows and the diffusion along grain boundaries assigned by pink arrows. Highlights: > All the cations in cathode (LSCF) and electrolyte (GDC) can mutually diffuse into each other. > Diffusing elements will segregate at grain boundaries or triple junctions around the cathode/electrolyte interface. > Two types of diffusions, the mutual diffusion and diffusion along grain boundaries, have been clarified thereafter.« less

Influence of Structural Heterogeneity on Diffusion of CH4 and CO2 in Silicon Carbide-Derived Nanoporous Carbon

PubMed Central

2015-01-01

We investigate the influence of structural heterogeneity on the transport properties of simple gases in a Hybrid Reverse Monte Carlo (HRMC) constructed model of silicon carbide-derived carbon (SiC-DC). The energy landscape of the system is determined based on free energy analysis of the atomistic model. The overall energy barriers of the system for different gases are computed along with important properties, such as Henry constant and differential enthalpy of adsorption at infinite dilution, and indicate hydrophobicity of the SiC-DC structure and its affinity for CO2 and CH4 adsorption. We also study the effect of molecular geometry, pore structure and energy heterogeneity considering different hopping scenarios for diffusion of CO2 and CH4 through ultramicropores using the Nudged Elastic Band (NEB) method. It is shown that the energy barrier of a hopping molecule is very sensitive to the shape of the pore entry. We provide evidence for the influence of structural heterogeneity on self-diffusivity of methane and carbon dioxide using molecular dynamics simulation, based on a maximum in the variation of self-diffusivity with loading. A comparison of the MD simulation results with self-diffusivities from quasi-elastic neutron scattering (QENS) measurements and, with macroscopic uptake-based low-density transport coefficients, reveals the existence of internal barriers not captured in MD simulation and QENS experiments. Nevertheless, the simulation and macroscopic uptake-based diffusion coefficients agree within a factor of 2–3, indicating that our HRMC model structure captures most of the important energy barriers affecting the transport of CH4 in the nanostructure of SiC-DC. PMID:24932319

Influence of Structural Heterogeneity on Diffusion of CH4 and CO2 in Silicon Carbide-Derived Nanoporous Carbon.

PubMed

Farmahini, Amir H; Shahtalebi, Ali; Jobic, Hervé; Bhatia, Suresh K

2014-06-05

We investigate the influence of structural heterogeneity on the transport properties of simple gases in a Hybrid Reverse Monte Carlo (HRMC) constructed model of silicon carbide-derived carbon (SiC-DC). The energy landscape of the system is determined based on free energy analysis of the atomistic model. The overall energy barriers of the system for different gases are computed along with important properties, such as Henry constant and differential enthalpy of adsorption at infinite dilution, and indicate hydrophobicity of the SiC-DC structure and its affinity for CO 2 and CH 4 adsorption. We also study the effect of molecular geometry, pore structure and energy heterogeneity considering different hopping scenarios for diffusion of CO 2 and CH 4 through ultramicropores using the Nudged Elastic Band (NEB) method. It is shown that the energy barrier of a hopping molecule is very sensitive to the shape of the pore entry. We provide evidence for the influence of structural heterogeneity on self-diffusivity of methane and carbon dioxide using molecular dynamics simulation, based on a maximum in the variation of self-diffusivity with loading. A comparison of the MD simulation results with self-diffusivities from quasi-elastic neutron scattering (QENS) measurements and, with macroscopic uptake-based low-density transport coefficients, reveals the existence of internal barriers not captured in MD simulation and QENS experiments. Nevertheless, the simulation and macroscopic uptake-based diffusion coefficients agree within a factor of 2-3, indicating that our HRMC model structure captures most of the important energy barriers affecting the transport of CH 4 in the nanostructure of SiC-DC.

Self-diffusion and microscopic dynamics in a gold-silicon liquid investigated with quasielastic neutron scattering

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

Evenson, Zach, E-mail: Zachary.Evenson@frm2.tum.de; Institut für Materialphysik im Weltraum, Deutsches Zentrum für Luft- und Raumfahrt; Yang, Fan

2016-03-21

We use incoherent quasielastic neutron scattering to study the atomic dynamics of gold in a eutectic Au{sub 81}Si{sub 19} melt. Despite the glass-forming nature of this system, the gold self-diffusivity displays an Arrhenius behavior with a low activation energy characteristic of simple liquids. At high temperatures, long-range transport of gold atoms is well described by hydrodynamic theory with a simple exponential decay of the self-correlation function. On cooling towards the melting temperature, structural relaxation crosses over to a highly stretched exponential behavior. This suggests the onset of a heterogeneous dynamics, even in the equilibrium melt, and is indicative of amore » very fragile liquid.« less

Defect Detection in Fuel Cell Gas Diffusion Electrodes Using Infrared Thermography

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

Ulsh, Michael; Porter, Jason M.; Bittinat, Daniel C.

2016-04-01

Polymer electrolyte membrane fuel cells are energy conversion devices that offer high power densities and high efficiencies for mobile and other applications. Successful introduction into the marketplace requires addressing cost barriers such as production volumes and platinum loading. For cost reduction, it is vital to minimize waste and maximize quality during the manufacturing of platinum-containing electrodes, including gas diffusion electrodes (GDEs). In this work, we report on developing a quality control diagnostic for GDEs, involving creating an ex situ exothermic reaction on the electrode surface and using infrared thermography to measure the resulting temperature profile. Experiments with a moving GDEmore » containing created defects were conducted to demonstrate the applicability of the diagnostic for real-time web-line inspection.« less

Effect of Mechanical Impact Energy on the Sorption and Diffusion of Moisture in Reinforced Polymer Composite Samples on Variation of Their Sizes

NASA Astrophysics Data System (ADS)

Startsev, V. O.; Il'ichev, A. V.

2018-05-01

The effect of mechanical impact energy on the sorption and diffusion of moisture in polymer composite samples on variation of their sizes was investigated. Square samples, with sides of 40, 60, 80, and 100 mm, made of a KMKU-2m-120.E0,1 carbon-fiber and KMKS-2m.120.T10 glass-fiber plastics with different resistances to calibrated impacts, were compared. Impact loading diagrams of the samples in relation to their sizes and impact energy were analyzed. It is shown that the moisture saturation and moisture diffusion coefficient of the impact-damaged materials can be modeled by Fick's second law with account of impact energy and sample sizes.

Leaching of silicon from ferronickel (FeNi) smelting slag with sodium hydroxide solution at atmospheric pressure

NASA Astrophysics Data System (ADS)

Mufakhir, F. R.; Mubarok, M. Z.; Ichlas, Z. T.

2018-01-01

The present paper reports the leaching behavior of silicon from ferronickel slag under atmospheric pressure using sodium hydroxide solution. The effect of several experimental variables, namely concentration of leaching agent, operating temperature, stirring speed, and slurry density was investigated. The leaching kinetic was also investigated by using shrinking core model. It was determined that leaching of silicon from the slag was controlled by diffusion through product layer, although the activation energy was found to be 85.84 kJ/mol, which was unusually high for such a diffusion-controlled process.

Two-stage bulk electron heating in the diffusion region of anti-parallel symmetric reconnection

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

Le, Ari Yitzchak; Egedal, Jan; Daughton, William Scott

2016-10-13

Electron bulk energization in the diffusion region during anti-parallel symmetric reconnection entails two stages. First, the inflowing electrons are adiabatically trapped and energized by an ambipolar parallel electric field. Next, the electrons gain energy from the reconnection electric field as they undergo meandering motion. These collisionless mechanisms have been described previously, and they lead to highly structured electron velocity distributions. Furthermore, a simplified control-volume analysis gives estimates for how the net effective heating scales with the upstream plasma conditions in agreement with fully kinetic simulations and spacecraft observations.

The formation of diffuse discharge by short-front nanosecond voltage pulses and the modification of dielectrics in this discharge

NASA Astrophysics Data System (ADS)

Orlovskii, V. M.; Panarin, V. A.; Shulepov, M. A.

2014-07-01

The dynamics of diffuse discharge formation under the action of nanosecond voltage pulses with short fronts (below 1 ns) in the absence of a source of additional preionization and the influence of a dielectric film on this process have been studied. It is established that the diffuse discharge is induced by the avalanche multiplication of charge initiated by high-energy electrons and then maintained due to secondary breakdowns propagating via ionized gas channels. If a dielectric film (polyethylene, Lavsan, etc.) is placed on the anode, then multiply repeated discharge will lead to surface and bulk modification of the film material. Discharge-treated polyethylene film exhibits a change in the optical absorption spectrum in the near-IR range.

Cosmic ray propagation in interplanetary space

NASA Technical Reports Server (NTRS)

Voelk, H. J.

1975-01-01

The validity of the test-particle picture, the approximation of static fields, and the spatial-diffusion approximation are discussed in a general way before specific technical assumptions are introduced. It is argued that the spatial-diffusion equation for the intensity per unit energy has a much wider range of applicability than the kinetic (Fokker-Planck) equation it is derived from. This gives strong weight to the phenomenological propagation theory. The general success (and possible failure at small energies) of the phenomenological theory for the modulation of galactic cosmic rays and solar events is described. Apparent effects such as the 'free boundary' are given disproportionate weight since they establish the connection with the detailed plasma physics of the solar wind. Greatest attention is paid to the pitch-angle diffusion theory. A general theory is presented which removes the well-known secularities of the quasi-linear approximation. The possible breakdown of any pitch-angle diffusion theory at very small energies is perhaps connected with the observed 'turn up' of the spectrum at low energies. A first attempt to derive the spatial dependence of the diffusion coefficient in the solar cavity, using such a divergence free scattering theory, is described and compared with recent observations out to 5 AU.

Experimental and Computational Investigations of Vertical Axis Wind Turbine Enclosed with Flanged Diffuser

NASA Astrophysics Data System (ADS)

Surya Raj, G.; Sangeetha, N.; Prince, M.

2018-02-01

Generation of wind energy is a must to meet out additional demand. To meet out the additional demand several long term plans were considered now being taken up for generation of energy for the fast developing industries. Detailed researches were since taken up to improve the efficiency of such vertical axis wind turbine (VAWT). In this work VAWT with diffuser and without diffuser arrangement are considered for experimental and analysis. Five diffusers were since provided around its blades of VAWT which will be placed inside a pentagon shaped fabricated structure. In this power output of the diffuser based VAWT arrangement were studied in both numerical and experimental methods and related with that of a bared VAWT. Finally, it was found that the output power of diffuser based VAWT generates approximately two times than that of bared VAWT.

Using Machine Learning and Data Analysis to Improve Customer Acquisition and Marketing in Residential Solar

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

Sigrin, Benjamin O

High customer acquisition costs remain a persistent challenge in the U.S. residential solar industry. Effective customer acquisition in the residential solar market is increasingly achieved with the help of data analysis and machine learning, whether that means more targeted advertising, understanding customer motivations, or responding to competitors. New research by the National Renewable Energy Laboratory, Sandia National Laboratories, Vanderbilt University, University of Pennsylvania, and the California Center for Sustainable Energy and funded through the U.S. Department of Energy's Solar Energy Evolution and Diffusion (SEEDS) program demonstrates novel computational methods that can help drive down costs in the residential solar industry.

Interfacial diffusion aided deformation during nanoindentation

DOE PAGES

Samanta, Amit; E., Weinan

2015-07-06

Nanoindentation is commonly used to quantify the mechanical response of material surfaces. Despite its widespread use, a detailed understanding of the deformation mechanisms responsible for plasticity during these experiments has remained elusive. Nanoindentation measurements often show stress values close to a material’s ideal strength which suggests that dislocation nucleation and subsequent dislocation activity dominates the deformation. However, low strain-rate exponents and small activation volumes have also been reported which indicates high temperature sensitivity of the deformation processes. Using an order parameter aided temperature accelerated sampling technique called adiabatic free energy dynamics [J. B. Abrams and M. E. Tuckerman, J. Phys.more » Chem. B, 112, 15742 (2008)], and molecular dynamics we have probed the diffusive mode of deformation during nanoindentation. Localized processes such as surface vacancy and ad-atom pair formation, vacancy diffusion are found to play an important role during indentation. Furthermore, our analysis suggests a change in the dominant deformation mode from dislocation mediated plasticity to diffusional flow at high temperatures, slow indentation rates and small indenter tip radii.« less

Potential of pin-by-pin SPN calculations as an industrial reference

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

Fliscounakis, M.; Girardi, E.; Courau, T.

2012-07-01

This paper aims at analysing the potential of pin-by-pin SP{sub n} calculations to compute the neutronic flux in PWR cores as an alternative to the diffusion approximation. As far as pin-by-pin calculations are concerned, a SPH equivalence is used to preserve the reactions rates. The use of SPH equivalence is a common practice in core diffusion calculations. In this paper, a methodology to generalize the equivalence procedure in the SP{sub n} equations context is presented. In order to verify and validate the equivalence procedure, SP{sub n} calculations are compared to 2D transport reference results obtained with the APOLL02 code. Themore » validation cases consist in 3x3 analytical assembly color sets involving burn-up heterogeneities, UOX/MOX interfaces, and control rods. Considering various energy discretizations (up to 26 groups) and flux development orders (up to 7) for the SP{sub n} equations, results show that 26-group SP{sub 3} calculations are very close to the transport reference (with pin production rates discrepancies < 1%). This proves the high interest of pin-by-pin SP{sub n} calculations as an industrial reference when relying on 26 energy groups combined with SP{sub 3} flux development order. Additionally, the SP{sub n} results are compared to diffusion pin-by-pin calculations, in order to evaluate the potential benefit of using a SP{sub n} solver as an alternative to diffusion. Discrepancies on pin-production rates are less than 1.6% for 6-group SP{sub 3} calculations against 3.2% for 2-group diffusion calculations. This shows that SP{sub n} solvers may be considered as an alternative to multigroup diffusion. (authors)« less

Oxygen self-diffusion in diopside with application to cooling rate determinations

NASA Astrophysics Data System (ADS)

Farver, John R.

1989-04-01

The kinetics of oxygen self-diffusion in a natural diopside have been measured over the temperature range 700-1250°C. Experiments were run under hydrothermal conditions using 18O-enriched water. Profiles of 18O/( 16O+ 18O) versus depth into the crystal were obtained using an ion microprobe. At 1000 bars (100 MPa) confining pressure, the Arrhenius relation for diffusion parallel to the c crystallographic direction yields a pre-exponential factor ( D0) = 1.5 × 10 -6 cm 2/s and an activation energy ( Q) = 54 ± 5 kcal/g-atom O (226 kJ/g-atom O) over the temperature range of the experiments. Diffusion coefficients parallel to the c crystallographic direction are ≈ 100 times greater than perpendicular to c. The oxygen self-diffusion coefficient obtained for diopside is ≈ 1000 times less than that for diffusion in feldspars, and ≈ 100 times less than that for quartz at 800°C, transport parallel to the c axis. Closure temperatures calculated for oxygen diffusional exchange in natural diopside are significantly higher than for quartz or feldspars. Measurable oxygen isotope exchange in diopside by diffusion would require geological settings with very high temperatures maintained for very long durations. The oxygen diffusional exchange kinetics in diopside presented in this paper find important applications in studies of meteoric hydrothermal circulation systems and the time-temperature history of high-grade regionally metamorphosed terrains. Examples considered include the Outer Unlayered Gabbro, Cuillins Gabbro Complex, Isle of Skye, Scotland, and the granulite-grade Turpentine Hill Metamorphics near Einasleigh, Queensland, Australia.

Evaluating Technology Transfer and Diffusion.

ERIC Educational Resources Information Center

Bozeman, Barry; And Others

1988-01-01

Four articles discuss the evaluation of technology transfer and diffusion: (1) "Technology Transfer at the U.S. National Laboratories: A Framework for Evaluation"; (2) "Application of Social Psychological and Evaluation Research: Lessons from Energy Information Programs"; (3) "Technology and Knowledge Transfer in Energy R and D Laboratories: An…

10 CFR 76.1 - Purpose.

Code of Federal Regulations, 2011 CFR

2011-01-01

... 10 Energy 2 2011-01-01 2011-01-01 false Purpose. 76.1 Section 76.1 Energy NUCLEAR REGULATORY COMMISSION (CONTINUED) CERTIFICATION OF GASEOUS DIFFUSION PLANTS General Provisions § 76.1 Purpose. (a) This... Paducah Gaseous Diffusion Plants located in Piketon, Ohio, and Paducah, Kentucky, respectively, that are...

10 CFR 76.60 - Regulatory requirements which apply.

Code of Federal Regulations, 2013 CFR

2013-01-01

... 10 Energy 2 2013-01-01 2013-01-01 false Regulatory requirements which apply. 76.60 Section 76.60 Energy NUCLEAR REGULATORY COMMISSION (CONTINUED) CERTIFICATION OF GASEOUS DIFFUSION PLANTS Certification... requirements for certification of the Corporation for operation of the gaseous diffusion plants: (a) The...

10 CFR 76.1 - Purpose.

Code of Federal Regulations, 2014 CFR

2014-01-01

... 10 Energy 2 2014-01-01 2014-01-01 false Purpose. 76.1 Section 76.1 Energy NUCLEAR REGULATORY COMMISSION (CONTINUED) CERTIFICATION OF GASEOUS DIFFUSION PLANTS General Provisions § 76.1 Purpose. (a) This... Paducah Gaseous Diffusion Plants located in Piketon, Ohio, and Paducah, Kentucky, respectively, that are...

10 CFR 76.1 - Purpose.

Code of Federal Regulations, 2010 CFR

2010-01-01

... 10 Energy 2 2010-01-01 2010-01-01 false Purpose. 76.1 Section 76.1 Energy NUCLEAR REGULATORY COMMISSION (CONTINUED) CERTIFICATION OF GASEOUS DIFFUSION PLANTS General Provisions § 76.1 Purpose. (a) This... Paducah Gaseous Diffusion Plants located in Piketon, Ohio, and Paducah, Kentucky, respectively, that are...

10 CFR 76.1 - Purpose.

Code of Federal Regulations, 2012 CFR

2012-01-01

... 10 Energy 2 2012-01-01 2012-01-01 false Purpose. 76.1 Section 76.1 Energy NUCLEAR REGULATORY COMMISSION (CONTINUED) CERTIFICATION OF GASEOUS DIFFUSION PLANTS General Provisions § 76.1 Purpose. (a) This... Paducah Gaseous Diffusion Plants located in Piketon, Ohio, and Paducah, Kentucky, respectively, that are...

10 CFR 76.60 - Regulatory requirements which apply.

Code of Federal Regulations, 2014 CFR

2014-01-01

... 10 Energy 2 2014-01-01 2014-01-01 false Regulatory requirements which apply. 76.60 Section 76.60 Energy NUCLEAR REGULATORY COMMISSION (CONTINUED) CERTIFICATION OF GASEOUS DIFFUSION PLANTS Certification... requirements for certification of the Corporation for operation of the gaseous diffusion plants: (a) The...

10 CFR 76.1 - Purpose.

Code of Federal Regulations, 2013 CFR

2013-01-01

... 10 Energy 2 2013-01-01 2013-01-01 false Purpose. 76.1 Section 76.1 Energy NUCLEAR REGULATORY COMMISSION (CONTINUED) CERTIFICATION OF GASEOUS DIFFUSION PLANTS General Provisions § 76.1 Purpose. (a) This... Paducah Gaseous Diffusion Plants located in Piketon, Ohio, and Paducah, Kentucky, respectively, that are...

10 CFR 76.60 - Regulatory requirements which apply.

Code of Federal Regulations, 2010 CFR

2010-01-01

... 10 Energy 2 2010-01-01 2010-01-01 false Regulatory requirements which apply. 76.60 Section 76.60 Energy NUCLEAR REGULATORY COMMISSION (CONTINUED) CERTIFICATION OF GASEOUS DIFFUSION PLANTS Certification... requirements for certification of the Corporation for operation of the gaseous diffusion plants: (a) The...

10 CFR 76.60 - Regulatory requirements which apply.

Code of Federal Regulations, 2011 CFR

2011-01-01

... 10 Energy 2 2011-01-01 2011-01-01 false Regulatory requirements which apply. 76.60 Section 76.60 Energy NUCLEAR REGULATORY COMMISSION (CONTINUED) CERTIFICATION OF GASEOUS DIFFUSION PLANTS Certification... requirements for certification of the Corporation for operation of the gaseous diffusion plants: (a) The...

10 CFR 76.60 - Regulatory requirements which apply.

Code of Federal Regulations, 2012 CFR

2012-01-01

... 10 Energy 2 2012-01-01 2012-01-01 false Regulatory requirements which apply. 76.60 Section 76.60 Energy NUCLEAR REGULATORY COMMISSION (CONTINUED) CERTIFICATION OF GASEOUS DIFFUSION PLANTS Certification... requirements for certification of the Corporation for operation of the gaseous diffusion plants: (a) The...

Diffusion Dynamics of Energy Saving Practices in Large Heterogeneous Online Networks

PubMed Central

Mohammadi, Neda; Wang, Qi; Taylor, John E.

2016-01-01

Online social networks are today’s fastest growing communications channel and a popular source of information for many, so understanding their contribution to building awareness and shaping public perceptions of climate change is of utmost importance. Today’s online social networks are composed of complex combinations of entities and communication channels and it is not clear which communicators are the most influential, what the patterns of communication flow are, or even whether the widely accepted two-step flow of communication model applies in this new arena. This study examines the diffusion of energy saving practices in a large online social network across organizations, opinion leaders, and the public by tracking 108,771 communications on energy saving practices among 1,084 communicators, then analyzing the flow of information and influence over a 28 day period. Our findings suggest that diffusion networks of messages advocating energy saving practices are predominantly led by the activities of dedicated organizations but their attempts do not result in substantial public awareness, as most of these communications are effectively trapped in organizational loops in which messages are simply shared between organizations. Despite their comparably significant influential values, opinion leaders played a weak role in diffusing energy saving practices to a wider audience. Thus, the two-step flow of communication model does not appear to describe the sharing of energy conservation practices in large online heterogeneous networks. These results shed new light on the underlying mechanisms driving the diffusion of important societal issues such as energy efficiency, particularly in the context of large online social media outlets. PMID:27736912

Diffusion Dynamics of Energy Saving Practices in Large Heterogeneous Online Networks.

PubMed

Mohammadi, Neda; Wang, Qi; Taylor, John E

2016-01-01

Online social networks are today's fastest growing communications channel and a popular source of information for many, so understanding their contribution to building awareness and shaping public perceptions of climate change is of utmost importance. Today's online social networks are composed of complex combinations of entities and communication channels and it is not clear which communicators are the most influential, what the patterns of communication flow are, or even whether the widely accepted two-step flow of communication model applies in this new arena. This study examines the diffusion of energy saving practices in a large online social network across organizations, opinion leaders, and the public by tracking 108,771 communications on energy saving practices among 1,084 communicators, then analyzing the flow of information and influence over a 28 day period. Our findings suggest that diffusion networks of messages advocating energy saving practices are predominantly led by the activities of dedicated organizations but their attempts do not result in substantial public awareness, as most of these communications are effectively trapped in organizational loops in which messages are simply shared between organizations. Despite their comparably significant influential values, opinion leaders played a weak role in diffusing energy saving practices to a wider audience. Thus, the two-step flow of communication model does not appear to describe the sharing of energy conservation practices in large online heterogeneous networks. These results shed new light on the underlying mechanisms driving the diffusion of important societal issues such as energy efficiency, particularly in the context of large online social media outlets.

An extended laser flash technique for thermal diffusivity measurement of high-temperature materials

NASA Technical Reports Server (NTRS)

Shen, F.; Khodadadi, J. M.

1993-01-01

Knowledge of thermal diffusivity data for high-temperature materials (solids and liquids) is very important in analyzing a number of processes, among them solidification, crystal growth, and welding. However, reliable thermal diffusivity versus temperature data, particularly those for high-temperature liquids, are still far from complete. The main measurement difficulties are due to the presence of convection and the requirement for a container. Fortunately, the availability of levitation techniques has made it possible to solve the containment problem. Based on the feasibility of the levitation technology, a new laser flash technique which is applicable to both levitated liquid and solid samples is being developed. At this point, the analysis for solid samples is near completion and highlights of the technique are presented here. The levitated solid sample which is assumed to be a sphere is subjected to a very short burst of high power radiant energy. The temperature of the irradiated surface area is elevated and a transient heat transfer process takes place within the sample. This containerless process is a two-dimensional unsteady heat conduction problem. Due to the nonlinearity of the radiative plus convective boundary condition, an analytic solution cannot be obtained. Two options are available at this point. Firstly, the radiation boundary condition can be linearized, which then accommodates a closed-form analytic solution. Comparison of the analytic curves for the temperature rise at different points to the experimentally-measured values will then provide the thermal diffusivity values. Secondly, one may set up an inverse conduction problem whereby experimentally obtained surface temperature history is used as the boundary conditions. The thermal diffusivity can then be elevated by minimizing the difference between the real heat flux boundary condition (radiation plus convection) and the measurements. Status of an experimental study directed at measuring the thermal diffusivity of high-temperature solid samples of pure Nickel and Inconel 718 superalloys are presented. Preliminary measurements showing surface temperature histories are discussed.

Elevated Temperature Creep Deformation in Solid Solution <001> NiAL-3.6Ti Single Crystals

NASA Technical Reports Server (NTRS)

Whittenberger, J. Daniel; Noebe, Ronald D.; Darolia, Ram

2003-01-01

The 1100 to 1500 K slow plastic strain rate compressive properties of <001> oriented NiAl-3.6Ti single crystals have been measured, and the results suggests that two deformation processes exist. While the intermediate temperature/faster strain rate mechanism is uncertain, plastic flow at elevated temperature/slower strain rates in NiAl-3.6Ti appears to be controlled by solute drag as described by the Cottrell-Jaswon solute drag model for gliding b = a(sub 0)<101> dislocations. While the calculated activation energy of deformation is much higher (approximately 480 kJ/mol) than the activation energy for diffusion (approximately 290 kJ/mol) used in the Cottrell-Jaswon creep model, a forced temperature compensated - power law fit using the activation energy for diffusion was able to adequately (greater than 90%) predict the observed creep properties. Thus we conclude that the rejection of a diffusion controlled mechanism can not be simply based on a large numerical difference between the activation energies for deformation and diffusion.

Diffusion of hydrogen into and through γ-iron by density functional theory

NASA Astrophysics Data System (ADS)

Chohan, Urslaan K.; Koehler, Sven P. K.; Jimenez-Melero, Enrique

2018-06-01

This study is concerned with the early stages of hydrogen embrittlement on an atomistic scale. We employed density functional theory to investigate hydrogen diffusion through the (100), (110) and (111) surfaces of γ-Fe. The preferred adsorption sites and respective energies for hydrogen adsorption were established for each plane, as well as a minimum energy pathway for diffusion. The H atoms adsorb on the (100), (110) and (111) surfaces with energies of ∼4.06 eV, ∼3.92 eV and ∼4.05 eV, respectively. The barriers for bulk-like diffusion for the (100), (110) and (111) surfaces are ∼0.6 eV, ∼0.5 eV and ∼0.7 eV, respectively. We compared these calculated barriers with previously obtained experimental data in an Arrhenius plot, which indicates good agreement between experimentally measured and theoretically predicted activation energies. Texturing austenitic steels such that the (111) surfaces of grains are preferentially exposed at the cleavage planes may be a possibility to reduce hydrogen embrittlement.

Random walk numerical simulation for hopping transport at finite carrier concentrations: diffusion coefficient and transport energy concept.

PubMed

Gonzalez-Vazquez, J P; Anta, Juan A; Bisquert, Juan

2009-11-28

The random walk numerical simulation (RWNS) method is used to compute diffusion coefficients for hopping transport in a fully disordered medium at finite carrier concentrations. We use Miller-Abrahams jumping rates and an exponential distribution of energies to compute the hopping times in the random walk simulation. The computed diffusion coefficient shows an exponential dependence with respect to Fermi-level and Arrhenius behavior with respect to temperature. This result indicates that there is a well-defined transport level implicit to the system dynamics. To establish the origin of this transport level we construct histograms to monitor the energies of the most visited sites. In addition, we construct "corrected" histograms where backward moves are removed. Since these moves do not contribute to transport, these histograms provide a better estimation of the effective transport level energy. The analysis of this concept in connection with the Fermi-level dependence of the diffusion coefficient and the regime of interest for the functioning of dye-sensitised solar cells is thoroughly discussed.

Use of LiDAR for calculating solar irradiance on roofs and façades of buildings at city scale: Methodology, validation, and analysis

NASA Astrophysics Data System (ADS)

Cheng, Liang; Xu, Hao; Li, Shuyi; Chen, Yanming; Zhang, Fangli; Li, Manchun

2018-04-01

As the rate of urbanization continues to accelerate, the utilization of solar energy in buildings plays an increasingly important role in sustainable urban development. For this purpose, we propose a LiDAR-based joint approach for calculating the solar irradiance incident on roofs and façades of buildings at city scale, which includes a methodology for calculating solar irradiance, the validation of the proposed method, and analysis of its application. The calculation of surface irradiance on buildings may then inform photovoltaic power generation simulations, architectural design, and urban energy planning. Application analyses of the proposed method in the experiment area found that: (1) Global and direct irradiations vary significantly by hour, day, month and season, both following the same trends; however, diffuse irradiance essentially remains unchanged over time. (2) Roof irradiation, but not façade irradiation, displays distinct time-dependent patterns. (3) Global and direct irradiations on roofs are highly correlated with roof aspect and slope, with high global and direct irradiations observed on roofs of aspect 100-250° and slopes of 0-60°, whereas diffuse irradiation on roofs is only affected by roof slope. (4) The façade of a building receives higher levels of global and direct irradiations if facing southeast, south, and southwest; however, diffuse irradiation remains constant regardless of façade orientation.

Classification Order of Surface-Confined Intermixing at Epitaxial Interface

NASA Astrophysics Data System (ADS)

Michailov, M.

The self-organization phenomena at epitaxial interface hold special attention in contemporary material science. Being relevant to the fundamental physical problem of competing, long-range and short-range atomic interactions in systems with reduced dimensionality, these phenomena have found exacting academic interest. They are also of great technological importance for their ability to bring spontaneous formation of regular nanoscale surface patterns and superlattices with exotic properties. The basic phenomenon involved in this process is surface diffusion. That is the motivation behind the present study which deals with important details of diffusion scenarios that control the fine atomic structure of epitaxial interface. Consisting surface imperfections (terraces, steps, kinks, and vacancies), the interface offers variety of barriers for surface diffusion. Therefore, the adatoms and clusters need a certain critical energy to overcome the corresponding diffusion barriers. In the most general case the critical energies can be attained by variation of the system temperature. Hence, their values define temperature limits of system energy gaps associated with different diffusion scenarios. This systematization imply classification order of surface alloying: blocked, incomplete, and complete. On that background, two diffusion problems, related to the atomic-scale surface morphology, will be discussed. The first problem deals with diffusion of atomic clusters on atomically smooth interface. On flat domains, far from terraces and steps, we analyzed the impact of size, shape, and cluster/substrate lattice misfit on the diffusion behavior of atomic clusters (islands). We found that the lattice constant of small clusters depends on the number N of building atoms at 1 < N ≤ 10. In heteroepitaxy, this effect of variable lattice constant originates from the enhanced charge transfer and the strong influence of the surface potential on cluster atomic arrangement. At constant temperature, the variation of the lattice constant leads to variable misfit which affects the island migration. The cluster/substrate commensurability influences the oscillation behavior of the diffusion coefficient caused by variation in the cluster shape. We discuss the results in a physical model that implies cluster diffusion with size-dependent cluster/substrate misfit. The second problem is devoted to diffusion phenomena in the vicinity of atomic terraces on stepped or vicinal surfaces. Here, we develop a computational model that refines important details of diffusion behavior of adatoms accounting for the energy barriers at specific atomic sites (smooth domains, terraces, and steps) located on the crystal surface. The dynamic competition between energy gained by mixing and substrate strain energy results in diffusion scenario where adatoms form alloyed islands and alloyed stripes in the vicinity of terrace edges. Being in agreement with recent experimental findings, the observed effect of stripe and island alloy formation opens up a way regular surface patterns to be configured at different atomic levels on the crystal surface. The complete surface alloying of the entire interface layer is also briefly discussed with critical analysis and classification of experimental findings and simulation data.

Charged Particle Diffusion in Isotropic Random Static Magnetic Fields

NASA Astrophysics Data System (ADS)

Subedi, P.; Sonsrettee, W.; Matthaeus, W. H.; Ruffolo, D. J.; Wan, M.; Montgomery, D.

2013-12-01

Study of the transport and diffusion of charged particles in a turbulent magnetic field remains a subject of considerable interest. Research has most frequently concentrated on determining the diffusion coefficient in the presence of a mean magnetic field. Here we consider Diffusion of charged particles in fully three dimensional statistically isotropic magnetic field turbulence with no mean field which is pertinent to many astrophysical situations. We classify different regions of particle energy depending upon the ratio of Larmor radius of the charged particle to the characteristic outer length scale of turbulence. We propose three different theoretical models to calculate the diffusion coefficient each applicable to a distinct range of particle energies. The theoretical results are compared with those from computer simulations, showing very good agreement.

H and Au diffusion in high mobility a-InGaZnO thin-film transistors via low temperature KrF excimer laser annealing

NASA Astrophysics Data System (ADS)

Bermundo, Juan Paolo S.; Ishikawa, Yasuaki; Fujii, Mami N.; Ikenoue, Hiroshi; Uraoka, Yukiharu

2017-03-01

We report the fabrication of high mobility amorphous InGaZnO (a-IGZO) thin-film transistors (TFTs) irradiated by a single shot of a 248 nm KrF excimer laser. Very high mobilities (μ) of up to 43.5 cm2/V s were obtained after the low temperature excimer laser annealing (ELA) process. ELA induces high temperatures primarily in the upper layers and maintains very low temperatures of less than 50 °C in the substrate region. Scanning Transmission Electron micrographs show no laser induced damage and clear interfaces after the laser irradiation. In addition, several characterization studies were performed to determine the μ improvement mechanism. The analysis of Secondary Ion Mass Spectrometry and X-ray Photoelectron Spectroscopy suggests incorporation of H mainly from the hybrid passivation layer into the channel. Moreover, Energy-dispersive X-ray Spectroscopy results show that Au diffused into the channel after ELA. Both KrF ELA-induced H and Au diffusion contributed to the higher μ. These results demonstrate that ELA can greatly enhance the electrical properties of a-IGZO TFTs for promising applications in large area, transparent, and flexible electronics.

Development of high-efficiency solar cells on silicon web

NASA Technical Reports Server (NTRS)

Meier, D. L.; Greggi, J.; Rai-Choudhury, P.

1986-01-01

Work is reported aimed at identifying and reducing sources of carrier recombination both in the starting web silicon material and in the processed cells. Cross-sectional transmission electron microscopy measurements of several web cells were made and analyzed. The effect of the heavily twinned region on cell efficiency was modeled, and the modeling results compared to measured values for processed cells. The effects of low energy, high dose hydrogen ion implantation on cell efficiency and diffusion length were examined. Cells were fabricated from web silicon known to have a high diffusion length, with a new double layer antireflection coating being applied to these cells. A new contact system, to be used with oxide passivated cells and which greatly reduces the area of contact between metal and silicon, was designed. The application of DLTS measurements to beveled samples was further investigated.

Thermal diffusivity of electrical insulators at high temperatures: Evidence for diffusion of bulk phonon-polaritons at infrared frequencies augmenting phonon heat conduction

NASA Astrophysics Data System (ADS)

Hofmeister, Anne M.; Dong, Jianjun; Branlund, Joy M.

2014-04-01

We show that laser-flash analysis measurements of the temperature (T) dependence of thermal diffusivity (D) for diverse non-metallic (e.g., silicates) single-crystals is consistently represented by D(T) = FT-G + HT above 298 K, with G ranging from 0.3 to 2, depending on structure, and H being ˜10-4 K-1 for 51 single-crystals, 3 polycrystals, and two glasses unaffected by disorder or reconstructive phase transitions. Materials exhibiting this behavior include complex silicates with variable amounts of cation disorder, perovskite structured materials, and graphite. The high-temperature term HT becomes important by ˜1300 K, above which temperature its contribution to D(T) exceeds that of the FT-G term. The combination of the FT-G and HT terms produces the nearly temperature independent high-temperature region of D previously interpreted as the minimal phonon mean free path being limited by the finite interatomic spacing. Based on the simplicity of the fit and large number of materials it represents, this finding has repercussions for high-temperature models of heat transport. One explanation is that the two terms describing D(T) are associated with two distinct microscopic mechanisms; here, we explore the possibility that the thermal diffusivity of an electrical insulator could include both a contribution of lattice phonons (the FT-G term) and a contribution of diffusive bulk phonon-polaritons (BPP) at infrared (IR) frequencies (the HT term). The proposed BPP diffusion exists over length scales smaller than the laboratory sample sizes, and transfers mixed light and vibrational energy at a speed significantly smaller than the speed of light. Our diffusive IR-BPP hypothesis is consistent with other experimental observations such as polarization behavior, dependence of D on the number of IR peaks, and H = 0 for Ge and Si, which lack IR fundamentals. A simple quasi-particle thermal diffusion model is presented to begin understanding the contribution from bulk phonon-polaritons to overall heat conduction.

Tracer diffusion in active suspensions.

PubMed

Burkholder, Eric W; Brady, John F

2017-05-01

We study the diffusion of a Brownian probe particle of size R in a dilute dispersion of active Brownian particles of size a, characteristic swim speed U_{0}, reorientation time τ_{R}, and mechanical energy k_{s}T_{s}=ζ_{a}U_{0}^{2}τ_{R}/6, where ζ_{a} is the Stokes drag coefficient of a swimmer. The probe has a thermal diffusivity D_{P}=k_{B}T/ζ_{P}, where k_{B}T is the thermal energy of the solvent and ζ_{P} is the Stokes drag coefficient for the probe. When the swimmers are inactive, collisions between the probe and the swimmers sterically hinder the probe's diffusive motion. In competition with this steric hindrance is an enhancement driven by the activity of the swimmers. The strength of swimming relative to thermal diffusion is set by Pe_{s}=U_{0}a/D_{P}. The active contribution to the diffusivity scales as Pe_{s}^{2} for weak swimming and Pe_{s} for strong swimming, but the transition between these two regimes is nonmonotonic. When fluctuations in the probe motion decay on the time scale τ_{R}, the active diffusivity scales as k_{s}T_{s}/ζ_{P}: the probe moves as if it were immersed in a solvent with energy k_{s}T_{s} rather than k_{B}T.

Copper diffusion in Ti Si N layers formed by inductively coupled plasma implantation

NASA Astrophysics Data System (ADS)

Ee, Y. C.; Chen, Z.; Law, S. B.; Xu, S.; Yakovlev, N. L.; Lai, M. Y.

2006-11-01

Ternary Ti-Si-N refractory barrier films of 15 nm thick was prepared by low frequency, high density, inductively coupled plasma implantation of N into TixSiy substrate. This leads to the formation of Ti-N and Si-N compounds in the ternary film. Diffusion of copper in the barrier layer after annealing treatment at various temperatures was investigated using time-of-flight secondary ion mass spectrometer (ToF-SIMS) depth profiling, X-ray diffractometer (XRD), field emission scanning electron microscopy (FESEM), energy dispersive X-ray (EDX) and sheet resistance measurement. The current study found that barrier failure did not occur until 650 °C annealing for 30 min. The failure occurs by the diffusion of copper into the Ti-Si-N film to form Cu-Ti and Cu-N compounds. FESEM surface morphology and EDX show that copper compounds were formed on the ridge areas of the Ti-Si-N film. The sheet resistance verifies the diffusion of Cu into the Ti-Si-N film; there is a sudden drop in the resistance with Cu compound formation. This finding provides a simple and effective method of monitoring Cu diffusion in TiN-based diffusion barriers.

Penetration of Cosmic Rays into Dense Molecular Clouds: Role of Diffuse Envelopes

NASA Astrophysics Data System (ADS)

Ivlev, A. V.; Dogiel, V. A.; Chernyshov, D. O.; Caselli, P.; Ko, C.-M.; Cheng, K. S.

2018-03-01

A flux of cosmic rays (CRs) propagating through a diffuse ionized gas can excite MHD waves, thus generating magnetic disturbances. We propose a generic model of CR penetration into molecular clouds through their diffuse envelopes, and identify the leading physical processes controlling their transport on the way from a highly ionized interstellar medium to the dense interior of the cloud. The model allows us to describe a transition between a free streaming of CRs and their diffusive propagation, determined by the scattering on the self-generated disturbances. A self-consistent set of equations, governing the diffusive transport regime in an envelope and the MHD turbulence generated by the modulated CR flux, is characterized by two dimensionless numbers. We demonstrate a remarkable mutual complementarity of different mechanisms leading to the onset of the diffusive regime, which results in a universal energy spectrum of the modulated CRs. In conclusion, we briefly discuss implications of our results for several fundamental astrophysical problems, such as the spatial distribution of CRs in the Galaxy as well as the ionization, heating, and chemistry in dense molecular clouds. This paper is dedicated to the memory of Prof. Vadim Tsytovich.

The Role of Triplet Exciton Diffusion in Light-Upconverting Polymer Glasses.

PubMed

Raišys, Steponas; Kazlauskas, Karolis; Juršėnas, Saulius; Simon, Yoan C

2016-06-22

Light upconversion (UC) via triplet-triplet annihilation (TTA) by using noncoherent photoexcitation at subsolar irradiance power densities is extremely attractive, particularly for enhanced solar energy harvesting. Unfortunately, practical TTA-UC application is hampered by low UC efficiency of upconverting polymer glasses, which is commonly attributed to poor exciton diffusion of the triplet excitons across emitter molecules. The present study addresses this issue by systematically evaluating triplet exciton diffusion coefficients and diffusion lengths (LD) in a UC model system based on platinum-octaethylporphyrin-sensitized poly(methyl methacrylate)/diphenylanthracene (emitter) films as a function of emitter concentration (15-40 wt %). For this evaluation time-resolved photoluminescence bulk-quenching technique followed by Stern-Volmer-type quenching analysis of experimental data was employed. The key finding is that although increasing emitter concentration in the disordered PMMA/DPA/PtOEP films improves triplet exciton diffusion, and thus LD, this does not result in enhanced UC quantum yield. Conversely, improved LD accompanied by the accelerated decay of UC intensity on millisecond time scale degrades TTA-UC performance at high emitter loadings (>25 wt %) and suggests that diffusion-enhanced nonradiative decay of triplet excitons is the major limiting factor.

Cu diffusion in single-crystal and polycrystalline TiN barrier layers: A high-resolution experimental study supported by first-principles calculations

NASA Astrophysics Data System (ADS)

Mühlbacher, Marlene; Bochkarev, Anton S.; Mendez-Martin, Francisca; Sartory, Bernhard; Chitu, Livia; Popov, Maxim N.; Puschnig, Peter; Spitaler, Jürgen; Ding, Hong; Schalk, Nina; Lu, Jun; Hultman, Lars; Mitterer, Christian

2015-08-01

Dense single-crystal and polycrystalline TiN/Cu stacks were prepared by unbalanced DC magnetron sputter deposition at a substrate temperature of 700 °C and a pulsed bias potential of -100 V. The microstructural variation was achieved by using two different substrate materials, MgO(001) and thermally oxidized Si(001), respectively. Subsequently, the stacks were subjected to isothermal annealing treatments at 900 °C for 1 h in high vacuum to induce the diffusion of Cu into the TiN. The performance of the TiN diffusion barrier layers was evaluated by cross-sectional transmission electron microscopy in combination with energy-dispersive X-ray spectrometry mapping and atom probe tomography. No Cu penetration was evident in the single-crystal stack up to annealing temperatures of 900 °C, due to the low density of line and planar defects in single-crystal TiN. However, at higher annealing temperatures when diffusion becomes more prominent, density-functional theory calculations predict a stoichiometry-dependent atomic diffusion mechanism of Cu in bulk TiN, with Cu diffusing on the N sublattice for the experimental N/Ti ratio. In comparison, localized diffusion of Cu along grain boundaries in the columnar polycrystalline TiN barriers was detected after the annealing treatment. The maximum observed diffusion length was approximately 30 nm, yielding a grain boundary diffusion coefficient of the order of 10-16 cm2 s-1 at 900 °C. This is 10 to 100 times less than for comparable underdense polycrystalline TiN coatings deposited without external substrate heating or bias potential. The combined numerical and experimental approach presented in this paper enables the contrasting juxtaposition of diffusion phenomena and mechanisms in two TiN coatings, which differ from each other only in the presence of grain boundaries.

77 FR 3255 - Notice of 229 Boundary Revision at the Paducah Gaseous Diffusion Plant

Federal Register 2010, 2011, 2012, 2013, 2014

2012-01-23

... DEPARTMENT OF ENERGY Notice of 229 Boundary Revision at the Paducah Gaseous Diffusion Plant AGENCY... areas, buildings, and other facilities of the Paducah Gaseous Diffusion Plant, located in McCracken... or upon this facility, installation, or real property of the Paducah Gaseous Diffusion Plant located...

Dynamic tuning of optical absorbers for accelerated solar-thermal energy storage.

PubMed

Wang, Zhongyong; Tong, Zhen; Ye, Qinxian; Hu, Hang; Nie, Xiao; Yan, Chen; Shang, Wen; Song, Chengyi; Wu, Jianbo; Wang, Jun; Bao, Hua; Tao, Peng; Deng, Tao

2017-11-14

Currently, solar-thermal energy storage within phase-change materials relies on adding high thermal-conductivity fillers to improve the thermal-diffusion-based charging rate, which often leads to limited enhancement of charging speed and sacrificed energy storage capacity. Here we report the exploration of a magnetically enhanced photon-transport-based charging approach, which enables the dynamic tuning of the distribution of optical absorbers dispersed within phase-change materials, to simultaneously achieve fast charging rates, large phase-change enthalpy, and high solar-thermal energy conversion efficiency. Compared with conventional thermal charging, the optical charging strategy improves the charging rate by more than 270% and triples the amount of overall stored thermal energy. This superior performance results from the distinct step-by-step photon-transport charging mechanism and the increased latent heat storage through magnetic manipulation of the dynamic distribution of optical absorbers.

Effects of lateral diffusion on morphology and dynamics of a microscopic lattice-gas model of pulsed electrodeposition.

PubMed

Frank, Stefan; Roberts, Daniel E; Rikvold, Per Arne

2005-02-08

The influence of nearest-neighbor diffusion on the decay of a metastable low-coverage phase (monolayer adsorption) in a square lattice-gas model of electrochemical metal deposition is investigated by kinetic Monte Carlo simulations. The phase-transformation dynamics are compared to the well-established Kolmogorov-Johnson-Mehl-Avrami theory. The phase transformation is accelerated by diffusion, but remains in accord with the theory for continuous nucleation up to moderate diffusion rates. At very high diffusion rates the phase-transformation kinetic shows a crossover to instantaneous nucleation. Then, the probability of medium-sized clusters is reduced in favor of large clusters. Upon reversal of the supersaturation, the adsorbate desorbs, but large clusters still tend to grow during the initial stages of desorption. Calculation of the free energy of subcritical clusters by enumeration of lattice animals yields a quasiequilibrium distribution which is in reasonable agreement with the simulation results. This is an improvement relative to classical droplet theory, which fails to describe the distributions, since the macroscopic surface tension is a bad approximation for small clusters.

Electron-hole diffusion lengths >175 μm in solution-grown CH 3NH 3PbI 3 single crystals

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

Dong, Qingfeng; Fang, Yanjun; Shao, Yuchuan

Long, balanced electron and hole diffusion lengths greater than 100 nanometers in the polycrystalline organolead trihalide compound CH 3NH 3PbI 3 are critical for highly efficient perovskite solar cells. We found that the diffusion lengths in CH 3NH 3PbI 3 single crystals grown by a solution-growth method can exceed 175 micrometers under 1 sun (100 mW cm –2) illumination and exceed 3 millimeters under weak light for both electrons and holes. The internal quantum efficiencies approach 100% in 3-millimeter-thick single-crystal perovskite solar cells under weak light. These long diffusion lengths result from greater carrier mobility, longer lifetime, and much smallermore » trap densities in the single crystals than in polycrystalline thin films. As a result, the long carrier diffusion lengths enabled the use of CH 3NH 3PbI 3 in radiation sensing and energy harvesting through the gammavoltaic effect, with an efficiency of 3.9% measured with an intense cesium-137 source.« less

Electron-hole diffusion lengths >175 μm in solution-grown CH 3NH 3PbI 3 single crystals

DOE PAGES

Dong, Qingfeng; Fang, Yanjun; Shao, Yuchuan; ...

2015-02-27

Long, balanced electron and hole diffusion lengths greater than 100 nanometers in the polycrystalline organolead trihalide compound CH 3NH 3PbI 3 are critical for highly efficient perovskite solar cells. We found that the diffusion lengths in CH 3NH 3PbI 3 single crystals grown by a solution-growth method can exceed 175 micrometers under 1 sun (100 mW cm –2) illumination and exceed 3 millimeters under weak light for both electrons and holes. The internal quantum efficiencies approach 100% in 3-millimeter-thick single-crystal perovskite solar cells under weak light. These long diffusion lengths result from greater carrier mobility, longer lifetime, and much smallermore » trap densities in the single crystals than in polycrystalline thin films. As a result, the long carrier diffusion lengths enabled the use of CH 3NH 3PbI 3 in radiation sensing and energy harvesting through the gammavoltaic effect, with an efficiency of 3.9% measured with an intense cesium-137 source.« less

An Investigation of Convergent-Divergent Diffusers at Mach Number 1.85

NASA Technical Reports Server (NTRS)

Wyatt, Demarquis D; Hunczak, Henry R

1947-01-01

An investigation has been conducted in the Cleveland 18- by 18-inch supersonic tunnel at a Mach number of 1.85 and angles of attack from 0 deg to 5 deg to determine optimum design configurations for a convergent-divergent type of supersonic diffuser with a subsonic diffuser of 5 deg included divergence angle. Total pressure recoveries in excess of theoretical recovery across a normal shock at a free-stream Mach number of 1.85 wore obtained with several configurations. The highest recovery for configurations without a cylindrical throat section was obtained with an inlet having an included convergence angle of 20 deg. Insertion of a 2-inch throat section between a 10 deg included angle inlet and the subsonic diffuser stabilized the shock inside the diffuser and resulted in recoveries as high as 0.838 free-stream total pressure at an angle of attack of 0 deg, corresponding to recovery of 92.4 percent of the kinetic energy of the free air stream. Use of the throat section also lessened the reduction in recovery of all configurations due to angle of attack.

The improvement of the method of equivalent cross section in HTR

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

Guo, J.; Li, F.

The Method of Equivalence Cross-Sections (MECS) is a combined transport-diffusion method. By appropriately adjusting the diffusion coefficient of homogenized absorber region, the diffusion theory could yield satisfactory results for the full core model with strong neutron absorber material, for example the control rod in High temperature gas cooled reactor (HTR). Original implementation of MECS based on 1-D cell transport model has some limitation on accuracy and applicability, a new implementation of MECS based on 2-D transport model are proposed and tested in this paper. This improvement can extend the MECS to the calculation of twin small absorber ball system whichmore » have a non-circular boring in graphite reflector and different radial position. A least-square algorithm for the calculation of equivalent diffusion coefficient is adopted, and special treatment for diffusion coefficient for higher energy group is proposed in the case that absorber is absent. Numerical results to adopt MECS into control rod calculation in HTR are encouraging. However, there are some problems left. (authors)« less

Nitrogen diffusion in hafnia and the impact of nitridation on oxygen and hydrogen diffusion: A first-principles study

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

Sathiyanarayanan, Rajesh, E-mail: rajessat@in.ibm.com, E-mail: rajesh.sathiyanarayanan@gmail.com; Pandey, R. K.; Murali, K. V. R. M.

2015-01-21

Using first-principles simulations, we have computed incorporation energies and diffusion barriers of ammonia, the nitrogen molecule and atomic nitrogen in monoclinic hafnia (m-HfO{sub 2}). Our calculations show that ammonia is likely to dissociate into an NH{sub 2} molecular unit, whereas the nitrogen molecule remains as a molecule either in the interstitial space or at an oxygen lattice site. The lowest energy pathway for the diffusion of atomic nitrogen interstitials consists of the hopping of the nitrogen interstitial between neighboring three-coordinated lattice oxygen atoms that share a single Hf atom, and the barrier for such hops is determined by a switchingmore » mechanism. The substitutional nitrogen atom shows a preference for diffusion through the doubly positive oxygen vacancy-mediated mechanism. Furthermore, we have investigated the impact of nitrogen atoms on the diffusion barriers of oxygen and hydrogen interstitials in m-HfO{sub 2}. Our results show that nitrogen incorporation has a significant impact on the barriers for oxygen and hydrogen diffusion: nitrogen atoms attract oxygen and hydrogen interstitials diffusing in the vicinity, thereby slowing down (reducing) their diffusion (diffusion length)« less

Understanding the anisotropic strain effects on lithium diffusion in graphite anodes: A first-principles study

NASA Astrophysics Data System (ADS)

Ji, Xiang; Wang, Yang; Zhang, Junqian

2018-06-01

The lithium diffusion in graphite anode, which is the most widely used commercial electrode material today, affects the charge/discharge performance of lithium-ion batteries. In this study, the anisotropic strain effects on lithium diffusion in graphite anodes are systematically investigated using first-principles calculations based on density functional theory (DFT) with van der Waals corrections. It is found that the effects of external applied strains along various directions of LixC6 (i.e., perpendicular or parallel to the basal planes of the graphite host) on lithium diffusivity are different. Along the direction perpendicular to the graphite planes, the tensile strain facilitates in-plane Li diffusion by reducing the energy barrier, and the compressive strain hinders in-plane Li diffusion by raising the energy barrier. In contrast, the in-plane biaxial tensile strain (parallel to the graphite planes) hinders in-plane Li diffusion, and the in-plane biaxial compressive strain facilitates in-plane Li diffusion. Furthermore, both in-plane and transverse shear strains slightly influence Li diffusion in graphite anodes. A discussion is presented to explain the anisotropic strain dependence of lithium diffusion. This research provides data for the continuum modelling of the electrodes in the lithium-ion batteries.

Stochastic annealing simulations of defect interactions among subcascades

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

Heinisch, H.L.; Singh, B.N.

1997-04-01

The effects of the subcascade structure of high energy cascades on the temperature dependencies of annihilation, clustering and free defect production are investigated. The subcascade structure is simulated by closely spaced groups of lower energy MD cascades. The simulation results illustrate the strong influence of the defect configuration existing in the primary damage state on subsequent intracascade evolution. Other significant factors affecting the evolution of the defect distribution are the large differences in mobility and stability of vacancy and interstitial defects and the rapid one-dimensional diffusion of small, glissile interstitial loops produced directly in cascades. Annealing simulations are also performedmore » on high-energy, subcascade-producing cascades generated with the binary collision approximation and calibrated to MD results.« less

HESS observations of the galactic center region and their possible dark matter interpretation.

PubMed

Aharonian, F; Akhperjanian, A G; Bazer-Bachi, A R; Beilicke, M; Benbow, W; Berge, D; Bernlöhr, K; Boisson, C; Bolz, O; Borrel, V; Braun, I; Breitling, F; Brown, A M; Bühler, R; Büsching, I; Carrigan, S; Chadwick, P M; Chounet, L-M; Cornils, R; Costamante, L; Degrange, B; Dickinson, H J; Djannati-Ataï, A; Drury, L O'C; Dubus, G; Egberts, K; Emmanoulopoulos, D; Espigat, P; Feinstein, F; Ferrero, E; Fiasson, A; Fontaine, G; Funk, Seb; Funk, S; Gallant, Y A; Giebels, B; Glicenstein, J F; Goret, P; Hadjichristidis, C; Hauser, D; Hauser, M; Heinzelmann, G; Henri, G; Hermann, G; Hinton, J A; Hofmann, W; Holleran, M; Horns, D; Jacholkowska, A; de Jager, O C; Khélifi, B; Komin, Nu; Konopelko, A; Kosack, K; Latham, I J; Le Gallou, R; Lemière, A; Lemoine-Goumard, M; Lohse, T; Martin, J M; Martineau-Huynh, O; Marcowith, A; Masterson, C; McComb, T J L; de Naurois, M; Nedbal, D; Nolan, S J; Noutsos, A; Orford, K J; Osborne, J L; Ouchrif, M; Panter, M; Pelletier, G; Pita, S; Pühlhofer, G; Punch, M; Raubenheimer, B C; Raue, M; Rayner, S M; Reimer, A; Reimer, O; Ripken, J; Rob, L; Rolland, L; Rowell, G; Sahakian, V; Saugé, L; Schlenker, S; Schlickeiser, R; Schwanke, U; Sol, H; Spangler, D; Spanier, F; Steenkamp, R; Stegmann, C; Superina, G; Tavernet, J-P; Terrier, R; Théoret, C G; Tluczykont, M; van Eldik, C; Vasileiadis, G; Venter, C; Vincent, P; Völk, H J; Wagner, S J; Ward, M

2006-12-01

The detection of gamma rays from the source HESS J1745-290 in the Galactic Center (GC) region with the High Energy Spectroscopic System (HESS) array of Cherenkov telescopes in 2004 is presented. After subtraction of the diffuse gamma-ray emission from the GC ridge, the source is compatible with a point source with spatial extent less than 1.2;{'}(stat) (95% C.L.). The measured energy spectrum above 160 GeV is compatible with a power law with photon index of 2.25+/-0.04(stat)+/-0.10(syst) and no significant flux variation is detected. It is finally found that the bulk of the very high energy emission must have non-dark-matter origin.