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All sourcesNASA NTRSDOE OSTI
NASA NTRS1993

Modifications to the three-component classification algorithm for SAR data

Previously, a scattering model was used to classify SAR data as due to three mechanisms: surface or odd-bounce scattering; double-bounce scattering; and volume scattering. A Bragg rough-surface model was used for odd-bounce scattering, and two reflecting surfaces, as in a dihedral corner reflector, represented the double-bounce scattering mechanism. A random collection of infinitely thin cylinders was used to model the volume scattering contribution. It was assumed that the cylinders are uniformly oriented in all directions. In this work, modifications are made to the above model, which include specifying a preferred orientation for the cylinders representing branches and using thin cylinders of finite thickness as opposed to infinitely thin ones. In the first case, the preferred orientation is represented by a probability density function in the form of a dirac delta function. For the second case, small argument asymptotic expansions of Bessel functions are used to express the volume scattering contributions in terms of quantities containing the average radius of the cylinders. Since in each case the number of unknowns exceeds that of equations, simplifying assumptions are made. The solutions are applied to multifrequency polarimetric SAR data to obtain the new unknowns in addition to the relative contributions of each scattering mechanism. Several results are presented. It is found that the calculated percentage of each mechanism does not change significantly compared to the original model; however, additional information is gained about the scatterers.

Moghaddam, M.↗
NASA NTRS2004

History of Thermally Processed Solids in the Protoplanetary Disk: Reconciling Theoretical Models and Meteoritical Evidence

In this talk we assess theoretical models of the radial, temporal, and thermal evolution of nebula solids, and their ultimate accretion into planetesimals such as we see today, using meteorite evidence as a guide. Each class of chondrites contains a characteristic suite of chondrules and CAIs that may have formed over a period of several Myr during which planetesimals were accreting in the disk. Details of the various models for transient melting of chondrules and igneous CAIs will be left to others. However, high-temperature processes of different kinds evaporation, alteration, etc did affect these constituents and their environment over this time span. Here we describe evolutionary scenarios consistent with a large time gap between CAI and chondrule formation and the presence of distinctive suites of chondrules and CAIs in each chondrite class. Particle-gas dynamical processes transport particles of all relevant sizes (microns to many meters) within the nebula and affect their evolution in a variety of important ways. Turbulent radial diffusion spreads particles radially down their concentration gradients - as one example, it can prevent CAIs from being lost into the sun on several Myr timescales [1]. Vertical diffusion spreads the dense midplane particle layer, determining its volume density, which in turn affects the particle growth rate and even the dominant growth process [2-4]. Turbulent concentration selects aerodynamically sorted particles for orders-of-magnitude density enhancement, and is applicable to porous, fluffy particles of appropriate size as well as to solid chondrules [5]. Inward radial drift under gas drag brings a surprisingly large amount of material to regions where it evaporates; these evaporation fronts cause significant chemical modification of the nebula gas over a wide range of radii [6]. Radial transport by stellar winds can be important for small particles [7].

Cuzzi, J. N.↗
DOE OSTI2021

An improved oxygen reduction reaction activity and CO 2 -tolerance of La 0.6 Sr 0.4 Co 0.2 Fe 0.8 O 3-δ achieved by a surface modification with barium cobaltite coatings

Solid oxide fuel cells (SOFCs) cathode often suffers from the poisoning effect of the contaminants commonly encountered in air such as CO 2 . Here we report an effective approach to enhancing the activity and CO 2 tolerance of the state-of-the-art La 0.6 Sr 0.4 Co 0.2 Fe 0.8 O 3-δ (LSCF) cathode enabled by a coating of BaCoO 3-δ (BCO), as verified by the electrochemical testings, Raman analyses, and density functional theory calculations. When surface modified with a thin-film BCO coating, LSCF displays a much enhanced ORR activity and an improved durability against CO 2 . For example, anode supported SOFCs with the LSCF cathode coated with BCO coatings show a remarkable peak power density (Pmax) of 0.41 Wcm -2 and a significantly reduced degradation rate in current density of ~0.08% h -1 at 0.8 V and 700 °C for a period of 300 hs when humidified H2 (with 3 vol%H2O) was used as fuel and air with 8 vol% CO 2 as oxidant. The demonstrated performance is improved when compared with those of the cells with a blank LSCF electrode (a Pmax of ~0.36 Wcm -2 and a degradation rate of ~0.15% h -1 ) under the same conditions. Furthermore, the adsorption energy calculations suggests that BCO coating makes CO 2 adsorption much weaker than LSCF (-0.54 eV versus -1.07 eV).

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2026

Study of Nuclear Structure Functions at Jefferson Lab

This thesis presents a study of nuclear modification of quark distributions (the EMC effect) using inclusive electron-scattering data from Jefferson Lab Hall C, with emphasis on experiment E12-10-008 (XEM2). The analysis spans nuclei from light to heavy targets and combines measurements at multiple spectrometer settings to constrain EMC ratios over a broad range in Bjorken-x and Q2. A complete analysis framework was developed to extract charge-normalized and efficiency-corrected yields, including detector calibrations, beam-current calibration, density-loss corrections for cryogenic targets, background subtraction, radiative and Coulomb corrections, and systematic studies. Instrumental cross-checks, including HMS–SHMS comparisons and reconstruction studies, show that residual spectrometer differences are predominantly multiplicative in the kinematic region relevant to the EMC analysis. The extracted EMC ratios are broadly consistent with previous measurements while extending coverage across many nuclei. The EMC slope increases from light to heavy nuclei and shows signs of saturation at large A. After accounting for the dominant A dependence, the results are consistent with no isospin dependence, but also consistent with the predicted modification from the isovector model.

Sharda, Abhyuday [Univ. of Tennessee, Knoxville, T↗
DOE OSTI2025

Bayesian SegNet for Semantic Segmentation with Improved Interpretation of Microstructural Evolution During Irradiation of Materials

Understanding the relationship between the evolution of microstructures of irradiated LiAlO2pellets and tritium diffusion, retention and release could improve predictions of tritium performance. Given expert-labeled segmented images of irradiated and unirradiated pellets, we trained Deep Convolutional Neural Networks to segment images into defect, grain, and boundary classes. Qualitative microstructural information was calculated from these segmented images to facilitate the comparison of unirradiated and irradiated pellets. We tested modifications to improve the sensitivity of the model, including incorporating meta-data into the model and utilizing uncertainty quantification. The predicted segmentation was similar to the expert-labeled segmentation for most methods of microstructural qualification, including pixel proportion, defect area, and defect density. Overall, the high performance metrics for the best models for both irradiated and unirradiated images shows that utilizing neural network models is a viable alternative to expert-labeled images.

Oostrom, Marjolein T.↗
DOE OSTI2021

Reassembly and Test of High-Field Nb3Sn Dipole Demonstrator MDPCT1

In the framework of the U.S. Magnet Development Program (MDP), Fermilab has developed and tested a high-field Nb$_3$Sn dipole demonstrator MDPCT1 for a post-LHC Hadron Collider. The magnet was first assembled with a lower coil pre-load to minimize the risk of coil damage during assembly and test. In the first test the magnet reached its test goal producing a world record field of 14.1 T at 4.5 K. Next the magnet was reassembled with nominal pre-load to achieve its design field limit of 15 T. This paper describes the details of MDPCT1 inspection, design modifications and reassembly. The magnet quench performance, including training, ramp rate and temperature dependences in the temperature range of 1.9-4.5 K, is presented and discussed.

43 PARTICLE ACCELERATORS↗
DOE OSTI2021

Dual Function Solid State Battery with Self-Forming Self-Healing Electrolyte and Separator (Final Scientific/Technical Report)

Over the course of this program, we have demonstrated an improved rechargeable Li/I2 battery with reduced impedance, improved cyclability, improved Coulombic Efficiency, and the ability to “self-heal” during shorting events. Multi-year efforts have led to the development and improvements in the composition, fabrication, and preparation of the solid state electrolyte, the role of the interface, and design of appropriate test conditions. These investigations have led to significant improvements in Coulombic efficiency. By systematic development of a composite solid state electrolyte, this system is able to self-form upon charge, thus lending itself to long shelf life before use. The initial project objective was to demonstrate a solid-state rechargeable battery based on a Li-metal anode and iodine cathode with a self-forming, self-healing electrolyte and separator with high gravimetric and volumetric energy density. The final deliverables of this project build on a multi-year effort beginning with materials development and design to generate a suitable solid state electrolyte composite with demonstrated higher ionic conductivity compared to the baseline (LiI). Development in cell design and interface modification leading to the generation of rechargeable solid electrolyte cells with Coulombic efficiency improvements of ~3X over initial tests, as well as demonstration of self-healing behavior, where the cells retained their ability to continue extended cycling after shorting events. The hypothesis put forward as part of the initial concept for the project was that the cell chemistry would be self-healing. For example, if a lithium dendrite formed during charge of the cell and reached the iodine cathode, the reaction of the lithium dendrite with the iodine would consume the tip of the dendrite to form lithium iodide, more of the solid electrolyte. The formation of the solid electrolyte would allow the cell to recover and continue to function. This type of self-healing during cycling has been demonstrated and has the potential to improve on safety considerations that stem from shorting events in other Li- containing systems.

25 ENERGY STORAGE↗
NASA NTRS1981

Modulational instability in a plasma with suprathermal electrons

The consequences of the presence of suprathermal electrons on the linear stage of modulational instabilities are investigated for a range of parameters appropriate to both laboratory and astrophysical plasmas. Substantial modification to the growth rate and secondary spectrum are found to occur for instabilities driven by large amplitude Langmuir waves in the dipole limit due to the kinetic effects of the suprathermal electrons. In particular, for reasonable choices of pump amplitude and suprathermal energy density, additional modes become unstable.

Freund, H. P.↗
NASA NTRS1983

Theoretical study of the freezing of polystyrene sphere suspensions

A theoretical study of melting in aqueous suspensions of polystyrene spheres is presented. The Helmholtz free energies of the liquid and solid phase of the suspensions are calculated as functions of sphere number density and electrolyte concentrations. The results tend to show that the freezing curve of such suspensions is that of a conventional classical liquid with repulsive short-range interactions. The interactions can be treated satisfactorily within a slightly modified Debye-Hueckel approximation. The modifications include size correction and a correction for nonlinear screening. The results are confirmed by analogous calculations for the solid phase, and for the line along which liquid and solid free energies are equal.

Shih, W.-H.↗
NASA NTRS1998

Simulation of Ultra-Small MOSFETs Using a 2-D Quantum-Corrected Drift-Diffusion Model

We describe an electronic transport model and an implementation approach that respond to the challenges of device modeling for gigascale integration. We use the density-gradient (DG) transport model, which adds tunneling and quantum smoothing of carrier density profiles to the drift-diffusion model. We present the current implementation of the DG model in PROPHET, a partial differential equation solver developed by Lucent Technologies. This implementation approach permits rapid development and enhancement of models, as well as run-time modifications and model switching. We show that even in typical bulk transport devices such as P-N diodes and BJTs, DG quantum effects can significantly modify the I-V characteristics. Quantum effects are shown to be even more significant in small, surface transport devices, such as sub-0.1 micron MOSFETs. In thin-oxide MOS capacitors, we find that quantum effects may reduce gate capacitance by 25% or more. The inclusion of quantum effects in simulations dramatically improves the match between C-V simulations and measurements. Significant quantum corrections also occur in the I-V characteristics of short-channel MOSFETs due to the gate capacitance correction.

Biegel, Bryan A.↗
NASA NTRS1978

Modification of a very large thermal-vacuum test chamber for ionosphere and plasmasphere simulation

No large-volume chamber existed which could simulate the ion and electron environment of near-earth space. A very large thermal-vacuum chamber was modified to provide for the manipulation of the test volume magnetic field and for the generation and monitoring of plasma. Plasma densities of 1 million particles per cu cm were generated in the chamber where a variable magnetic flux density of up to 0.00015 T (1.5 gauss) was produced. Plasma temperature, density, composition, and visual effects were monitored, and plasma containment and control were investigated. Initial operation of the modified chamber demonstrated a capability satisfactory for a wide variety of experiments and hardware tests which require an interaction with the plasma environment. Potential for improving the quality of the simulation exists.

Pearson, O. L.↗
NASA NTRS1977

Wind enhanced planetary escape - Collisional modifications

Effects of collisions and finite winds characteristic of a highly perturbed atmosphere on the thermal escape of terrestrial hydrogen and helium are investigated using a Monte Carlo approach. The limiting cases of vertical and horizontal winds are considered, and the relaxation layer between the collisionless exosphere and the collision-dominated thermosphere is modeled as a plane-parallel slab of given column density, depth, and atmospheric density. For both gases, the upwardly injected flux at the base of the relaxation layer is compared with the returning downward flux distribution at the same location; the technique is also applied to the atmosphere of Titan. The results show that inclusion of collisions in the escape model for terrestrial hydrogen with winds effectively throttles the escape process, that collisional throttling is negligible for helium when the exobase temperature is at least 5000 K, and that the escape of a planetary-atmosphere constituent depends on the ratio of its gravitational and kinetic energies as well as on the ratio of its mass to that of the background gas.

Curtis, S. A.↗
DOE OSTI2024

Understanding the effect of density functional choice and van der Waals treatment on predicting the binding configuration, loading, and stability of amine-grafted metal organic frameworks

Metal organic frameworks (MOFs) are crystalline, three-dimensional structures with high surface areas and tunable porosities. Made from metal nodes connected by organic linkers, the exact properties of a given MOF are determined by node and linker choice. MOFs hold promise for numerous applications, including gas capture and storage. M2(4,4′-dioxidobiphenyl-3,3′-dicarboxylate)—henceforth simply M2(dobpdc), with M = Mg, Mn, Fe, Co, Ni, Cu, or Zn—is regarded as one of the most promising structures for CO2 capture applications. Further modification of the MOF with diamines or tetramines can significantly boost gas species selectivity, a necessity for the ultra-dilute CO2 concentrations in the direct-air capture of CO2. There are countless potential diamines and tetramines, paving the way for a vast number of potential sorbents to be probed for CO2 adsorption properties. The number of amines and their configuration in the MOF pore are key drivers of CO2 adsorption capacity and kinetics, and so a validation of computational prediction of these quantities is required to suitably use computational methods in the discovery and screening of amine-functionalized sorbents. In this work, we study the predictive accuracy of density functional theory and related calculations on amine loading and configuration for one diamine and two tetramines. In particular, we explore the Perdew–Burke–Ernzerhof (PBE) functional and its formulation for solids (PBEsol) with and without the Grimme-D2 and Grimme-D3 pairwise corrections (PBE+D2/3 and PBEsol+D2/3), two revised PBE functionals with the Grimme-D2 and Grimme-D3 pairwise corrections (RPBE+D2/3 and revPBE+D2/3), and the nonlocal van der Waals correlation (vdW-DF2) functional. We also investigate a universal graph deep learning interatomic potential’s (M3GNet) predictive accuracy for loading and configuration. These results allow us to identify a useful screening procedure for configuration prediction that has a coarse component for quick evaluation and a higher accuracy component for detailed analysis. Our general observation is that the neural network-based potential can be used as a high-level and rapid screening tool, whereas PBEsol+D3 gives a completely qualitatively predictive picture across all systems studied, and can thus be used for high accuracy motif predictions. We close by briefly exploring the predictions of relative thermal stability for the different functionals and dispersion corrections.

Chemistry↗
DOE OSTI2022

Understanding the Reactivity, Selectivity, and Deactivation of Frustrated Lewis Pairs for Semihydrogenation of Acetylene

A good catalyst for semihydrogenation of alkynes must preclude both over-hydrogenation of alkene to alkane and isomerization to the other alkene isomer. In addition, it should balance the trade-off between selectivity and activity. In 2013, the Repo and Pápai groups reported a frustrated Lewis pair (FLP) (1-NMe 2 -2-B(C 6 F 5 ) 2 -C 6 H 4 ), 1, which is a metal-free catalyst and for the first time shows excellent reactivity for the hydrogenation of internal alkynes. However, it is unreactive for terminal alkynes. In this work, we have designed 13 FLPs, a–m, based on 1 by varying the Lewis base site with N and P and the Lewis acid site with B, Al, Ga, and In and replacing pentafluorophenyl with 1,3,5-trifluorophenyl, phenyl, or trifluoromethyl. We apply density functional theory to study the activity, selectivity, and deactivation of FLP 1-m for acetylene semihydrogenation. The catalytic cycle consists of three steps: (1) alkyne insertion, (2) H 2 heterolysis, and (3) intramolecular protonation. We found the activity does not change much by the modification of bulky ligands, while it decreases with the direct replacement of LA and LB sites. The overall activity depends on steps 1 and 3, which are, respectively, positively and negatively linear correlated with the charge of the Lewis acid site. Most of the FLPs in this work show comparable or better selectivity for semihydrogenation of acetylene than 1. FLP deactivation is due to the strong binding of acetylene and the elimination of electron-withdrawing bulky ligands at the preactivated catalyst rather than at activated catalysts. Furthermore, taking the selectivity and stability of FLPs into account, we predict d and k are potentially active for terminal alkynes.

02 PETROLEUM↗
DOE OSTI2023

APC Nb 3 Sn superconductors based on internal oxidation of Nb–Ta–Hf alloys

In the last few years, a new type of Nb 3 Sn superconducting composite, containing a high density of artificial pinning centers (APC) generated via an internal oxidation approach, has demonstrated a significantly superior performance relative to present, state-of-the-art commercial Nb3Sn conductors. This was achieved via the internal oxidation of Nb-4at.%Ta-1at.%Zr alloy. On the other hand, our recent studies have shown that internal oxidation of Nb–Ta–Hf alloys can also lead to dramatic improvements in Nb 3 Sn performance. Here in this work we follow up on this latter approach, fabricating a 61-stack APC wire based on the internal oxidation of Nb-4at.%Ta-1at.%Hf alloy, and compare its critical current density (J c ) and irreversibility field with APC wires made using Nb-4at.%Ta-1at.%Zr. A second goal of this work was to improve the filamentary design of APC wires in order to improve their wire quality and electromagnetic stability. Our new modifications have led to significantly improved residual resistivity ratio and stability in the conductors, while still keeping non-Cu J c at or above the conductor J c specification required by the proposed Future Circular Collider. Further improvement via optimization of the wire recipe and design is ongoing. Finally, additional work needed to make APC conductors ready for applications in magnets is discussed.

43 PARTICLE ACCELERATORS↗
DOE OSTI2022

Global perspectives of the bulk electronic structure of URu 2 Si 2 from angle-resolved photoemission

Previous high-resolution angle-resolved photoemission (ARPES) studies of URu 2 Si 2 have characterized the temperature-dependent behavior of narrow-band states close to the Fermi level ( E F ) at low photon energies near the zone center, with an emphasis on electronic reconstruction due to Brillouin zone folding. A substantial challenge to a proper description is that these states interact with other hole-band states that are generally absent from bulk-sensitive soft x-ray ARPES measurements. Here we provide a more global k -space context for the presence of such states and their relation to the bulk Fermi surface (FS) topology using synchrotron-based wide-angle and photon energy-dependent ARPES mapping of the electronic structure using photon energies intermediate between the low-energy regime and the high-energy soft x-ray regime. Small-spot spatial dependence, f -resonant photoemission, Si 2 p core-levels, x-ray polarization, surface-dosing modification, and theoretical surface slab calculations are employed to assist identification of bulk versus surface state character of the E F -crossing bands and their relation to specific U- or Si-terminations of the cleaved surface. The bulk FS topology is critically compared to density functional theory (DFT) and to dynamical mean field theory calculations. In addition to clarifying some aspects of the previously measured high symmetry Γ, Z and X points, incommensurate 0.6 a * nested Fermi-edge states located along Z – N – Z are found to be distinctly different from the DFT FS prediction. The temperature evolution of these states above T HO , combined with a more detailed theoretical investigation of this region, suggests a key role of the N -point in the hidden order transition.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Scalability of OpenFOAM Density-Based Solver with Runge–Kutta Temporal Discretization Scheme

Compressible density-based solvers are widely used in OpenFOAM, and the parallel scalability of these solvers is crucial for large-scale simulations. In this paper, we report our experiences with the scalability of OpenFOAM’s native rhoCentralFoam solver, and by making a small number of modifications to it, we show the degree to which the scalability of the solver can be improved. The main modification made is to replace the first-order accurate Euler scheme in rhoCentralFoam with a third-order accurate, four-stage Runge-Kutta or RK4 scheme for the time integration. The scaling test we used is the transonic flow over the ONERA M6 wing. This is a common validation test for compressible flows solvers in aerospace and other engineering applications. Numerical experiments show that our modified solver, referred to as rhoCentralRK4Foam, for the same spatial discretization, achieves as much as a 123.2% improvement in scalability over the rhoCentralFoam solver. As expected, the better time resolution of the Runge–Kutta scheme makes it more suitable for unsteady problems such as the Taylor–Green vortex decay where the new solver showed a 50% decrease in the overall time-to-solution compared to rhoCentralFoam to get to the final solution with the same numerical accuracy. Finally, the improved scalability can be traced to the improvement of the computation to communication ratio obtained by substituting the RK4 scheme in place of the Euler scheme. All numerical tests were conducted on a Cray XC40 parallel system, Theta, at Argonne National Laboratory.

Li, Sibo↗
DOE OSTI2021

Multifunctional, Self-Healing Polyelectrolyte Gels for Long-Cycle-Life, High-Capacity Sulfur Cathodes in Li-S Batteries (FY2020 Final Report)

The project aims to develop polyelectrolyte gels consisting of partially crosslinked ionomer, interpenetrated with self-healing/polysulfide-trapping chains and swelled with a mixture of room temperature ionic liquid (RTIL) and lithium salt. To our knowledge, no other sulfur-based cathode design has combined self-healing behavior, polysulfide containment, and lithium dendrite suppression into a single design. We have demonstrated the benefits of multifunctional ionomer gel polyelectrolytes / gel cathodes with self-healing properties, as well as chemical modification of mesoporous carbons for S/C composite cathodes. Success of the proposed program of study would have wide ranging impact on the electric vehicle industry and society as a whole. A Li-S battery system with the capability of doubling lithium-ion energy density would enable the production of lighter, longer range electric vehicles at a cost that is affordable to the average U.S. household. The availability of such vehicles should lead to wide-ranging adoption over the coming years which, in combination with increased renewable electricity generation, will drastically decrease carbon emissions across the country and reduce U.S. dependency on fossil fuel sources.

25 ENERGY STORAGE↗