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At least 1,315 records · Page 73
All sourcesNASA NTRSDOE OSTI
DOE OSTI2011

The Advanced Gamma-Ray Imaging System (AGIS): Science Highlights

The Advanced Gamma-ray Imaging System (AGIS), a future gamma-ray telescope consisting of an array of {approx}50 atmospheric Cherenkov telescopes distributed over an area of {approx}1 km{sup 2}, will provide a powerful new tool for exploring the high-energy universe. The order-of-magnitude increase in sensitivity and improved angular resolution could provide the first detailed images of {gamma}-ray emission from other nearby galaxies or galaxy clusters. The large effective area will provide unprecedented sensitivity to short transients (such as flares from AGNs and GRBs) probing both intrinsic spectral variability (revealing the details of the acceleration mechanism and geometry) as well as constraining the high-energy dispersion in the velocity of light (probing the structure of spacetime and Lorentz invariance). A wide field of view ({approx}4 times that of current instruments) and excellent angular resolution (several times better than current instruments) will allow for an unprecedented survey of the Galactic plane, providing a deep unobscured survey of SNRs, X-ray binaries, pulsar-wind nebulae, molecular cloud complexes and other sources. The differential flux sensitivity of {approx}10{sup -13} erg cm{sup -2} sec{sup -1} will rival the most sensitive X-ray instruments for these extended Galactic sources. The excellent capabilities of AGIS at energies below 100 GeV will provide sensitivity to AGN and GRBs out to cosmological redshifts, increasing the number of AGNs detected at high energies from about 20 to more than 100, permitting population studies that will provide valuable insights into both a unified model for AGN and a detailed measurement of the effects of intergalactic absorption from the diffuse extragalactic background light. A new instrument with fast-slewing wide-field telescopes could provide detections of a number of long-duration GRBs providing important physical constraints from this new spectral component. The new array will also have excellent background rejection and very large effective area, providing the very high sensitivity needed to detect emission from dark matter annihilation in Galactic substructure or nearby Dwarf spheroidal galaxies.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

2D Reconstruction of Magnetotail Electron Diffusion Region Measured by MMS

Models for collisionless magnetic reconnection in near-Earth space are distinctly characterized as 2D or 3D. In 2D kinetic models, the frozen-in law for the electron fluid is usually broken by laminar dynamics involving structures set by the electron orbit size, while in 3D models the width of the electron diffusion region is broadened by turbulent effects. We present an analysis of in situ spacecraft observations from the Earth's magnetotail of a fortuitous encounter with an active reconnection region, mapping the observations onto a 2D spatial domain. While the event likely was perturbed by low-frequency 3D dynamics, the structure of the electron diffusion region remains consistent with results from a 2D kinetic simulation. As such, the event represents a unique validation of 2D kinetic, and laminar reconnection models.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2016

A FLEXIBLE NONLINEAR DIFFUSION ACCELERATION METHOD FOR THE FIRST ORDER EIGENVALUE SN EQUATIONS DISCRETIZED WITH DISCONTINUOUS FEM

This work describes a Nonlinear Diffusion Acceleration (NDA) method for the first order SN equations that discretizes both the transport equation and the associated diffusion system using discontinuous finite elements; the diffusion system is solved on a potentially coarser mesh and with a coarser energy group structure than the SN equations. The developed method differs from current methods by allowing the SN and diffusion system to be discretized with arbitrary FEM bases and by using an additive update of the SN system. The benefit of this capability is extension of the stability region to optically thicker mesh cells and stability without the necessity to underrelax the iterative algorithm. The presented method introduces the notion of consistency of the SN and diffusion solutions and derives suitable definitions of the cross sections, drift vectors, and element face closures. The NDA equations are solved using a Picard iteration scheme. Numerical results are presented for the C5G7 benchmark problem highlighting the effectiveness of the methods when deployed with the diffusion system discretized on the same mesh as the SN system. Additional results are presented for cases where the diffusion system features a coarser mesh, coarser energy group structure, or both, demonstrating its stability and effectiveness in these cases. It is observed that the effectiveness of the NDA method reduces when reducing the resolution of the associated diffusion system.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2018

Co-aromatization of methane with olefins: The role of inner pore and external surface catalytic sites

The co-aromatization of methane with olefins is investigated using Ag-Ga/HZSM-5 as the catalyst at 400 degrees C. The presence of methane has a pronounced effect on the product distribution in terms of increased average carbon number and substitution index and decreased aromatic carbon fraction compared with its N2 environment counterpart. The participation of methane during the co-aromatization over the Ag-Ga/HZSM-5 catalyst diminishes as the co-fed olefin feedstock molecule becomes larger, from 1-hexene to 1-octene and 1-decene, in diameter. The effect of suppressed methane participation with larger olefinic molecules is not as significant when Ag-Ga/HY is employed as the catalyst, which might be attributed to the larger pore size of HY that gives more room to hold olefin and methane molecules within the inner pores and reduces the diffusion limitation of olefin molecules. The effect of olefin feedstock on the methane participation during the co-aromatization over Ag-Ga/HZSM-5 is experimentally evidenced by 13C and 2D NMR. The incorporation of the methane carbon atoms into the phenyl ring of product molecules is reduced significantly with larger co-fed olefins, whereas its incorporation into the substitution groups of the formed aromatic molecules is not notably affected, suggesting that the methane participation in the phenyl ring formation might preferably occur within inner pores, while its incorporation into substitution groups may mainly take place on external catalytic sites. This hypothesis is well supported by the product selectivity obtained over Ag-Ga/HZSM-5 catalysts prepared using conventional ZSM-5, ZSM-5 with the external catalytic sites deactivated, nanosize ZSM-5, ZSM-5 with a micro/meso pore structure and ZSM-5 with the inner pores blocked, and further confirmed by the isotopic labeling studies.

09 BIOMASS FUELS↗
DOE OSTI2015

Rate turnover in mechano-catalytic coupling: A model and its microscopic origin

A novel aspect in the area of mechano-chemistry concerns the effect of external forces on enzyme activity, i.e., the existence of mechano-catalytic coupling. Recent experiments on enzyme-catalyzed disulphide bond reduction in proteins under the effect of a force applied on the termini of the protein substrate reveal an unexpected biphasic force dependence for the bond cleavage rate. Here, using atomistic molecular dynamics simulations combined with Smoluchowski theory, we propose a model for this behavior. For a broad range of forces and systems, the model reproduces the experimentally observed rates by solving a reaction-diffusion equation for a “protein coordinate” diffusing in a force-dependent effective potential. The atomistic simulations are used to compute, from first principles, the parameters of the model via a quasiharmonic analysis. Additionally, the simulations are also used to provide details about the microscopic degrees of freedom that are important for the underlying mechano-catalysis.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Shell Model for Atomistic Simulation of Lithium Diffusion in Mixed Mn/Ti Oxides

Mixed Mn/Ti oxides present attractive physicochemical properties such as their ability to accommodate Li for application in Li-ion batteries. In this work, atomic parameters for Mn were developed to extend an existing shell model of the Li-Ti-O system and allow simulations of pure and lithiated Mn and mixed Mn/Ti oxide polymorphs. The shell model yielded good agreement with experimentally-derived structures (i.e. lattice parameters and inter-atomic distances) and represented an improvement over existing potential models. The shell model was employed in molecular dynamics (MD) simulations of Li diffusion in the 1×1 c direction channels of LixMn1 yTiyO2 with the rutile structure, where 0 ≤ x ≤ 0.25 and 0 ≤ y ≤ 1. In the infinite dilution limit, the arrangement of Mn and Ti ions in the lattice was found to have a significant effect on the activation energy for Li diffusion in the c channels due to the destabilization of half of the interstitial octahedral sites. Anomalous diffusion was demonstrated for Li concentrations as low as x = 0.125, with a single Li ion positioned in every other c channel. Further increase in Li concentration showed not only the substantial effect of Li-Li repulsive interactions on Li mobility but also their influence on the time dependence of Li diffusion. The results of the MD simulations can inform intrinsic structure-property relationships for the rational design of improved electrode materials for Li-ion batteries.

Environmental Molecular Sciences Laboratory↗
DOE OSTI2014

Chemomechanical oscillations in a responsive gel induced by an autocatalytic reaction

In this article, we investigate dynamic behaviors of a gel layer attached to a rigid substrate and submerged in a continuous stirred tank reactor. With a continuous feed of fresh reactants in the reactor, the concentrations of reactants stay constant on the surface of the gel layer. However, the concentrations of reactants inside the gel are inhomogeneous and vary with time, which are determined by the diffusion and chemical reactions of the reactants. Additionally, both monotonic and oscillatory swelling-shrinking dynamics are predicted in the gel if the swelling capability of the gel depends on the concentration of a reactant. Based on autocatalytic reaction, kinetic model, and nonequilibrium thermodynamic theory of gels, in this article, we investigate the effect of the thickness of the gel layer, lateral prestretches in the gel and the initial concentrations of reactants in the gel on its dynamic behaviors. We have also calculated the evolution of the swelling force that the gel layer exerts on its constrained substrate. The results of this article may find potential applications in using responsive gels to make chemo-mechanical sensors, actuators, biomimetic devices, and even drug delivery systems.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Density-Equalizing Maps for Simply Connected Open Surfaces

Here in this paper, we are concerned with the problem of creating flattening maps of simply connected open surfaces in $\mathbb{R}^3$. Using a natural principle of density diffusion in physics, we propose an effective algorithm for computing density-equalizing maps with any prescribed density distribution. By varying the initial density distribution, a large variety of flattening maps with different properties can be achieved. For instance, area-preserving parameterizations of simply connected open surfaces can be easily computed. Experimental results are presented to demonstrate the effectiveness of our proposed method. Applications to data visualization and surface remeshing are explored.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Parametric Study of the Vacuum Permeator for the Tritium Extraction eXperiment

Tritium breeding is a critical component of any self-sustaining future fusion reactor. The liquid metal eutectic, PbLi, is of particular interest as a tritium breeder material due to its favorable thermophysical and neutronic properties. One of the several remaining challenges facing PbLi breeder blankets is the need to design and validate a highly efficient tritium extraction system. The vacuum permeator is a promising extraction concept that utilizes tritium permeation through a highly permeable metal membrane. The Tritium Extraction eXperiment (TEX) is a forced-convection PbLi loop constructed to investigate tritium extraction from PbLi with vacuum permeators. Accurate thermal-hydraulic and tritium transport models are required to establish appropriate test matrices, predict experiment outcomes, and analyze data. However, the hydrogen transport properties of PbLi and permeator materials have large uncertainties. A database is collected, and a parametric analysis is conducted on the effect of hydrogen transport material properties: diffusivity of H in PbLi and permeator, solubility of H in PbLi and permeator, and permeator surface recombination constant on the expected tritium extraction efficiency for a vacuum permeator installed in TEX. As a result, we observe solubility of H in PbLi and the permeator and the recombination constant of the permeator have the largest effect on the extraction efficiency.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2013

Observation of two-dimensional p-type dopant diffusion across a p{sup +}-InP/n{sup -}-InGaAs interface using scanning electron microscopy

Scanning electron microscopy (SEM) with potential calculations has been shown to be effective for the detection of p-type dopant diffusion, even across a Zn doped p{sup +}-InP/non-doped n{sup -}-InGaAs/n{sup +}-InP heterojunction. Heterojunction samples were observed using SEM and the electrostatic potential was calculated from Zn concentration profiles obtained by secondary ion mass spectrometry. The sensitivity of SEM for the potential was derived from the SEM observations and potential calculation results. The results were then used to investigate the dependence of the SEM contrast on the Zn diffusion length across the p{sup +}-InP/non-doped n{sup -}-InGaAs interface. Accurate dopant mapping was difficult when the Zn diffusion length was shorter than 30 nm, because the heterojunction affects the potential at the interface. However, accurate dopant mapping was possible when the Zn diffusion length was longer than 30 nm, because the factor dominating the potential variation was not the heterojunction, but rather Zn diffusion 30 nm distant from the interface. Thus, Zn diffusion further than 30 nm from a Zn-doped p{sup +}-InP/non-doped n{sup -}-InGaAs interface can be effectively detected by secondary electron (SE) imaging. SE imaging with potential calculations can be widely used for accurate dopant mapping, even at heterojunctions, and is, therefore, expected to be of significant assistance to the compound semiconductor industry.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Accretion of Gas Giants Constrained by the Tidal Barrier

After protoplanets have acquired sufficient mass to open partial gaps in their natal protostellar disks, residual gas continues to diffuse onto horseshoe streamlines under the effect of viscous dissipation, and to meander in and out of the planets' Hill sphere. Within the Hill sphere, the horseshoe streamlines intercept gas flow in circumplanetary disks. The host star's tidal perturbation induces a barrier across the converging streamlines' interface. Viscous transfer of angular momentum across this tidal barrier determines the rate of mass diffusion from the horseshoe streamlines onto the circumplanetary disks, and eventually the accretion rate onto the protoplanets. Here, we carry out a series of numerical simulations to test the influence of this tidal barrier on superthermal planets. In weakly viscous disks, the protoplanets' accretion rate steeply decreases with their masses above the thermal limit. As their growth timescale exceeds the gas depletion timescale, their masses reach asymptotic values comparable to that of Jupiter. In relatively thick and strongly viscous disks, protoplanets' asymptotic masses exceed several times that of Jupiter. Two-dimensional numerical simulations show that such massive protoplanets strongly excite the eccentricity of nearby horseshoe streamlines, destabilize orderly flow, substantially enhance the diffusion rate across the tidal barrier, and elevate their growth rate until their natal disk is severely depleted. In contrast, eccentric streamlines remain stable in three-dimensional simulations. Based on the upper falloff in the observed mass distribution of known exoplanets, we suggest that their natal disks had relatively low viscosity (α ~ 10 –3 ) and modest thickness (H/R ~ 0.03–0.05).

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2016

Link between microstructure and tritiated water diffusivity in mortars: Impact of aggregates

The present study aims to investigate the influence of microstructure, particularly the effect of aggregates content and interfacial transition zone (ITZ), on tritiated water (HTO) diffusivity in mortars. To this end, three different series of mortars were prepared and HTO diffusion tests were conducted. Variables are water-to-cement ratio, sand volume fractions, and particle size distribution. In parallel, the microstructure of these materials was characterized by water porosimetry, mercury porosimetry, and by backscattered electron microscopy associated to images analysis. It was observed that at low sand content (0%–50%), diffusion properties of mortars are dominated by aggregates dilution effect. Beyond 50% of standard sand, other effects related to the large number of sand grains appear, such as air voids and porous areas mainly due to the difficulty of obtaining well-compacted materials.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Experimental verification of effects of barrier dopings on the internal electric fields and the band structure in InGaN/GaN light emitting diodes

We experimentally clarify the effects of barrier dopings on the polarization induced electric fields and the band structure in InGaN/GaN blue light emitting diodes. Both effects were independently verified by using electric field modulated reflectance and capacitance-voltage measurement. It is shown that the Si barrier doping does reduce the polarization induced electric field in the quantum wells. But the benefit of Si-doping is nullified by modification of the band structure and depletion process. With increased number of doped barriers, smaller number of quantum wells remains in the depletion region at the onset of the diffusion process, which can reduce the effective active volume and enhance the electron overflow.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Finite-difference schemes for anisotropic diffusion

In fusion plasmas diffusion tensors are extremely anisotropic due to the high temperature and large magnetic field strength. This causes diffusion, heat conduction, and viscous momentum loss, to effectively be aligned with the magnetic field lines. This alignment leads to different values for the respective diffusive coefficients in the magnetic field direction and in the perpendicular direction, to the extent that heat diffusion coefficients can be up to 10{sup 12} times larger in the parallel direction than in the perpendicular direction. This anisotropy puts stringent requirements on the numerical methods used to approximate the MHD-equations since any misalignment of the grid may cause the perpendicular diffusion to be polluted by the numerical error in approximating the parallel diffusion. Currently the common approach is to apply magnetic field-aligned coordinates, an approach that automatically takes care of the directionality of the diffusive coefficients. This approach runs into problems at x-points and at points where there is magnetic re-connection, since this causes local non-alignment. It is therefore useful to consider numerical schemes that are tolerant to the misalignment of the grid with the magnetic field lines, both to improve existing methods and to help open the possibility of applying regular non-aligned grids. To investigate this, in this paper several discretization schemes are developed and applied to the anisotropic heat diffusion equation on a non-aligned grid.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2026

Hydration and transport properties of cesium hydroxide and mixed cesium hydroxide–sodium nitrite aqueous solutions

Here, this study explores the hydration and transport properties of aqueous cesium hydroxide (CsOH) solution, with or without 1 molar (M) sodium nitrite (NaNO 2 ). Historic studies of electrolyte solutions indicate that Cs + ions decrease viscosity and increase diffusion rates, whereas OH − ions have the opposite effect. Here, the influence of OH − was dominant in CsOH solutions, leading to increased viscosity and reduced diffusion rates. There was a linear relationship between diffusion coefficients and water activity, emphasizing the significant role of ion–water interactions in determining transport properties. This may be because the interaction between Cs + and the anions is weak even when they are in direct contact with each other. The weakness of the ion-pairing was established through thermodynamic analysis. The findings suggest that ion-pairing is not the only important interaction controlling transport properties when ion-pairing is weak. Nonetheless, ion-pairing or obstructions did result in more sluggish transport properties as electrolyte concentrations increased. Overall, the research enhances the understanding of the complexities underlying ion interactions in multicomponent solutions.

Reynolds, Jacob G. [Hanford Site (HNF), Richland, ↗
DOE OSTI2021

Drying model of a high salt content cementitious waste form: Effect of capillary forces and salt solution

Highlights: • Drying model for a high salt content cementitious waste form is developed. • Water vapor diffusion and capillary liquid flow are distinguished. • Capillary and salt solution effects are considered in vapor-liquid equilibrium. A water transport model coupling capillary liquid flow with vapor diffusion is developed to describe the drying process for a cementitious waste form with high salinity porewater. Vapor-liquid equilibrium is formulated as the driving force for vapor diffusion and the model accounts for pore capillary and high salinity effects on water thermodynamic activity. Pore filling and porewater surface tension as a function of pore size distribution and water saturation have been quantified for the material. Geochemical speciation modeling is used to simulate porewater activity as a function of composition over the range of saturation. The theoretical relationship between relative humidity and water saturation generally agrees with experimental measurement, and the developed model is capable of predicting drying rates under various external relative humidity conditions. The model was developed to be incorporated into reactive transport models considering the effects of drying such as salt redistribution and efflorescence.

36 MATERIALS SCIENCE↗
DOE OSTI2014

First-principles investigation of the electronic and Li-ion diffusion properties of LiFePO{sub 4} by sulfur surface modification

We present a first-principles calculation for the electronic and Li-ion diffusion properties of the LiFePO{sub 4} (010) surface modified by sulfur. The calculated formation energy indicates that the sulfur adsorption on the (010) surface of the LiFePO{sub 4} is energetically favored. Sulfur is found to form Fe-S bond with iron. A much narrower band gap (0.67 eV) of the sulfur surface-modified LiFePO{sub 4} [S-LiFePO{sub 4} (010)] is obtained, indicating the better electronic conductive properties. By the nudged elastic band method, our calculations show that the activation energy of Li ions diffusion along the one-dimensional channel on the surface can be effectively reduced by sulfur surface modification. In addition, the surface diffusion coefficient of S-LiFePO{sub 4} (010) is estimated to be about 10{sup −11} (cm{sup 2}/s) at room temperature, which implies that sulfur modification will give rise to a higher Li ion carrier mobility and enhanced electrochemical performance.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Giant interfacial spin Hall angle from Rashba-Edelstein effect revealed by the spin Hall Hanle process

The Rashba-Edelstein effect (REE), which generates interfacial spin polarization and subsequent spin current, is a compelling spin-charge conversion mechanism for spintronic applications, since it’s not limited by the elemental spin-orbit couplings. In this work we demonstrate REE at Pt/ferroelectric interfaces by showing a positive correlation between polarization and effective spin Hall angle in the recently elucidated spin Hall Hanle effects (SHHE), in which a Larmor precession of spin polarization in a diffusion process from the interface manifest as magnetoresistance and Hall effect. We show that REE leads to a large enhancement of the effective spin Hall angle of ferroelectric interface Pt/h-LuFeO 3 compared with that of Pt/Al 2 O 3 , without obvious differences in the spin relaxation time. Modeling using SHHEs involving REE as an additional source of interfacial polarization suggests that REE can lead to an interfacial spin Hall angle (0.4 ± 0.1) in Pt/h-LuFeO 3 that is one order of magnitude larger than the bulk value of Pt. Our results demonstrate that a ferroelectric interface can produce large spin-charge conversion and that SHHEs are a sensitive tool for characterizing interfacial spin-transport properties.

36 MATERIALS SCIENCE↗