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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 1,603 records · Page 89
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Nitride or Oxynitride? Elucidating the Composition–Activity Relationships in Molybdenum Nitride Electrocatalysts for the Oxygen Reduction Reaction

Molybdenum nitride (Mo–N) catalysts have shown promising activity and stability for the oxygen reduction reaction (ORR) in acid. However, the effect of oxygen (O) incorporation (from synthesis, catalysis, or exposure to air) on their activity remains elusive. Here, we use reactive sputtering to synthesize three compositions of thin-film catalysts and use extensive materials characterization to investigate the depth-dependent structure and incorporated O. We show that the as-deposited Mo–N films are highly oxidized both at the surface (>30% O) and in the bulk (3–21% O) and that the ORR performance is strongly correlated with the bulk structure and composition. Activity for 4e– ORR is highest for compositions with the highest N/O and N/Mo ratio. Furthermore, H 2 O 2 production for the films with moderate O content is comparable to or higher than the most H 2 O 2 -selective nonprecious metal catalysts in acidic electrolyte, on a moles per mass or surface area of catalyst basis. Density functional theory provides insight into the energetics of O incorporation and vacancy formation, and we hypothesize that activity trends with O/N ratios can be traced to the varying crystallite phases and their interactions with ORR adsorbates. This work demonstrates the prevalence and significance of O in metal nitride electrocatalysts and motivates further investigation into the role of O in other nonprecious metal materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

High Temperature Acclimation of Leaf Gas Exchange, Photochemistry, and Metabolomic Profiles in Populus trichocarpa

High temperatures alter the thermal sensitivities of numerous physiological and biochemical processes that impact tree growth and productivity. Foliar and root applications of methanol have been implicated in plant acclimation to high temperature via the C 1 pathway. Here, we characterized temperature acclimation at 35°C of leaf gas exchange, chlorophyll fluorescence and extractable metabolites of potted Populus trichocarpa saplings and examined potential influences of mM concentrations of methanol added during soil watering over a two-month period. Relative to plants grown under the low growth temperature (LGT), high growth temperature (HGT) plants showed a suppression of leaf water use and carbon cycling including transpiration (E), net photosynthesis (P n ), an estimate of photorespiration (R p ), and dark respiration (R d ), attributed to reductions in stomatal conductance and direct negative effects on gas exchange and photosynthetic machinery. In contrast, HGT plants showed an upregulation of non-photochemical quenching (NPQ t ), the optimum temperature for ETR, and leaf isoprene emissions at 40°C. A large number of metabolites (867) were induced under HGT, many implicated in flavonoid biosynthesis highlighting a potentially protective role for these compounds. Methanol application did not significantly alter leaf gas exchange but slightly reduced the suppression of R d and R p by the high growth temperature while slightly impairing ETR, Fv’/Fm’, and q p . However, we were unable to determine if soil methanol was sufficiently taken up by the plant to have a direct effect on foliar processes. A small number of extracted leaf tissue metabolites (55 out of 10,015) showed significantly altered abundances under LGT and methanol treatments relative to water controls, and this increased in compound number (222) at the HGT. The results demonstrate the large physiological and biochemical impacts of high growth temperature on poplar seedlings and highlights the enhancement of the optimum temperature of ETR as a rapid thermal acclimation mechanism. Finally, although no large effect on leaf physiology was observed, the results are consistent with methanol both impairing photochemistry of the light reactions via formaldehyde toxicity, and stimulating photosynthesis and dark respiration through formate oxidation to CO 2 .

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2025

Radical Treatment of Haloacetonitriles in Aqueous Systems: A Kinetic Study

Haloacetonitriles (HANs) are important drinking water disinfection byproducts formed through the chlorination and chloramination of amino acids. Although HAN concentrations in treated water are usually lower than trihalomethanes, they are still of major concern due to their higher cyto- and genotoxicity. HANs undergo chemical transformations by hydrolysis on the hour to week time scales; however, for possible direct water reuse situations, their active removal using advanced oxidation/reduction processes (AO/RPs) may be required. We report here our systematic kinetic study of the four major AO/RP radiolysis species, oxidizing hydroxyl (·OH) and sulfate (SO 4 −· ) radicals and reducing hydrated electron (e aq − ) and hydrogen atoms (H · ) with five HANs (mono-, di-, and trichloroacetonitriles and mono- and dibromoacetonitriles) in water measured using electron pulse radiolysis techniques. At ambient temperatures and pH 1−7, significant reactivity was found for e aq − ( k = (1−5) × 10 10 M −1 s −1 ) and H · atoms ( k = (1 − 40 × 10 7 M −1 s −1 ), but only minimal oxidation by ·OH ( k = (0.6−10) × 10 7 M −1 s −1 ) and SO 4 −· ( k = (0.2−4) × 10 6 M −1 s −1 ) occurred. These data suggest that the large-scale AO/RP treatment of these contaminants will be effective for deaerated reducing systems, where the reductive electron-induced degradation of HANs will occur.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Isotope-Engineering the Thermal Conductivity of Two-Dimensional MoS 2

Isotopes represent a degree of freedom that might be exploited to tune the physical properties of materials while preserving their chemical behaviors. In this work, we demonstrate that the thermal properties of two-dimensional (2D) transition-metal dichalcogenides can be tailored through isotope engineering. Monolayer crystals of MoS 2 were synthesized with isotopically pure 100 Mo and 92 Mo by chemical vapor deposition employing isotopically enriched molybdenum oxide precursors. The in-plane thermal conductivity of the 100 MoS 2 monolayers, measured using a non-destructive, optothermal Raman technique, is found to be enhanced by ~50% compared with the MoS 2 synthesized using mixed Mo isotopes from naturally occurring molybdenum oxide. The boost of thermal conductivity in isotopically pure MoS 2 monolayers is attributed to the combined effects of reduced isotopic disorder and a reduction in defect-related scattering, consistent with observed stronger photoluminescence and longer exciton lifetime. Finally, these results shed light on the fundamentals of 2D nanoscale thermal transport important for the optimization of 2D electronic devices.

2D materials↗
DOE OSTI2024

Technological evolution of large-scale blue hydrogen production toward the U.S. Hydrogen Energy Earthshot

Hydrogen potentially has a crucial role in the U.S. transition to a net-zero emissions economy. Learning from large-scale hydrogen projects will boost technological evolution and innovation toward the U.S. Hydrogen Energy Earthshot. We apply experience curves to estimate the evolving costs of blue hydrogen production and to further examine the economic effect on technological evolution of the Inflation Reduction Act’s tax credits for carbon sequestration and clean hydrogen. Learning-by-doing alone can decrease the production cost of blue hydrogen. Without tax incentives, however, it is hard for blue hydrogen production to reach the cost target of $\$1$/kg H 2 . Here we show that the breakeven cumulative production capacity required for gas-based blue hydrogen to reach the $\$1$/kg H 2 target highly depends on tax credit, natural gas price, inflation rate, and learning rates. We make recommendations for hydrogen hub development and for accelerating technological progress toward the Hydrogen Energy Earthshot.

08 HYDROGEN↗
DOE OSTI2018

Zonal structure effect on the nonlinear saturation of reverse shear Alfven eigenmodes

A gyrokinetic ion/fluid electron hybrid model is used to study the nonlinear evolution of reverse shear Alfven eigenmodes (RSAE) driven by energetic particles. When only the energetic particle nonlinear effects are included, the saturation amplitude of a single-n RSAE follows the trapping scaling, δB/B~(γ/ω) 2 . When the nonlinear effects of thermal ions and electrons are included, zonal structures are force generated but do not affect the saturation amplitude for γ/ω≤0.03. No spontaneous generation of zonal structures is observed, in contrast to ion-temperature-gradient-driven modes. At larger energetic particle drive, the effects of zonal structures cause a significant reduction in the RSAE saturation amplitude. The reduction is not caused by the zonal flow shearing of the RSAE, but by the force-generated n = 0 component in the thermal ion distribution function and the electron density. Finally, these n = 0 perturbations lead to nonlinear evolution of the RSAE mode structure and enhance damping.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

Accuracy of the explicit energy-conserving particle-in-cell method for under-resolved simulations of capacitively coupled plasma discharges

The traditional explicit electrostatic momentum-conserving particle-in-cell algorithm requires strict resolution of the electron Debye length to deliver numerical stability and accuracy. The explicit electrostatic energy-conserving particle-in-cell algorithm alleviates this constraint with minimal modification to the traditional algorithm, retaining its simplicity, ease of parallelization, and acceleration on modern supercomputing architectures. In this article, we apply the algorithm to model a one-dimensional radio frequency capacitively coupled plasma discharge relevant to industrial applications. The energy-conserving approach closely matches the results from the momentum-conserving algorithm and retains accuracy even for cell sizes up to 8 times the electron Debye length. For even larger cells, the algorithm loses accuracy due to poor resolution of steep gradients within the radio frequency sheath. Accuracy can be recovered by adopting a non-uniform grid, which resolves the sheath and allows for cell sizes up to 32 times the electron Debye length in the quasi-neutral bulk of the discharge. The effect is an up to 8 times reduction in the number of required simulation cells, an improvement that can compound in higher-dimensional simulations. We therefore consider the explicit energy-conserving algorithm as a promising approach to significantly reduce the computational cost of full-scale device simulations and a pathway to delivering kinetic simulation capabilities of use to industry.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

Isotope dependence of transport in ST40 hot ion mode plasmas

The ST40 compact, high-field spherical tokamak, operating at 2.1 T and with 1.8 MW of neutral beam heating, achieved central carbon impurity ion temperatures in excess of 10 keV, surpassing their business milestone of 100 M °C (8.6 keV). The high temperature discharges were in the hot ion mode, with $T_i \gg T_e$, and they were achieved in both hydrogen and deuterium plasmas with deuterium neutral beam injection. In order to achieve the high temperature scenarios, careful wall conditioning and scenario optimization was carried out in $H^0 \rightarrow H^+$, $D^0 \rightarrow H^+$, and finally in $D^0 \rightarrow D^+$ plasmas. The TRANSP transport code was employed to study the dependence of confinement and transport on isotopic mass, and the conditions that led to the high measured central ion temperatures in the $D^0 \rightarrow H^+$ and $D^0 \rightarrow D^+$ plasmas. The kinetic profiles input into TRANSP were inferred from line-of-sight and limited radial measurements as well as consistency with a number of other experimental constraints. The TRANSP results first showed that the main species central ion temperature was only 0.5–1 keV lower than the measured carbon impurity temperature, and thus in the high performance plasmas also surpassed the 100 M °C level. TRANSP also showed that while the electron thermal conduction loss was dominant, reductions in central ion transport, and an effective decoupling of the ions from the electrons, led to an increase in central ion temperatures with increasing plasma mass. In fact, the associated confinement times exhibited a strong dependence on the isotopic mass of the thermal plasma. These preliminary results are foundations for dedicated experiments with full kinetic profile measurements on ST40 in the next run campaign.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

Electronic structure and topology across T c in the magnetic Weyl semimetal Co 3 Sn 2 S 2

Co 3 Sn 2 S 2 is a magnetic Weyl semimetal, in which ferromagnetic ordering at 177 K is predicted to stabilize Weyl points. We perform temperature and spatial dependent angle--resolved photoemission spectroscopy measurements through the Curie temperature (T c ), which show large band shifts and renormalization concomitant with the onset of magnetism. We argue that Co 3 Sn 2 S 2 evolves from a Mott ferromagnet below T c to a correlated metallic state above T c . To understand the magnetism, we derive a tight-binding model of Co-3d x 2 -y 2 orbitals on the kagome lattice. At the filling obtained by first-principles calculations, this model reproduces the ferromagnetic ground state, and results in the reduction of Coulomb interactions due to cluster effects. Using a disordered local moment simulation, we show how this reduced Hubbard U leads to a collapse of the bands across the magnetic transition, resulting in a correlated state which carries associated characteristic photoemission signatures that are distinct from those of a simple lifting of exchange splitting. Finally, the behavior of topology across T c is discussed in the context of this description of the magnetism.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

Static and dynamic properties of multi-ionic plasma mixtures

Complex plasma mixtures with three or more components are often encountered in astrophysics or in inertial confinement fusion (ICF) experiments. For mixtures containing species with large differences in atomic number Z, the modeling needs to consider at the same time the kinetic theory for low-Z elements combined with the theory of strongly coupled plasma for high-Z elements, as well as all the intermediate situations that can appear in multi-component systems. For such cases, we study the pair distribution functions, self-diffusions, mutual diffusion and viscosity for ternary mixtures at extreme conditions. These quantities can be produced from first principles using orbital free molecular dynamics at the computational expense of very intensive simulations to reach good statistics. Utilizing the first-principles results as reference data, we assess the merit of a global analytic model for transport coefficients, "Pseudo-Ions in Jellium" (PIJ), based on an iso-electronic assumption (iso-n e ). With a multi-component hypernetted-chain integral equation, we verify the quality of the iso-n e prescription for describing the static structure of the mixtures. This semi-analytical modeling compares well with the simulation results and allows one to consider plasma mixtures not accessible to simulations. Further, applications are given for the mix of materials in ICF experiments. A reduction of a multicomponent mixture to an effective binary mixture is also established in the hydrodynamic limit and compared with PIJ estimations for ICF relevant mixtures.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2026

Band-gap reduction and band alignments of dilute bismide III–V alloys

Adding a few atomic percent of Bi to III–V semiconductors leads to significant changes in their electronic structure and optical properties. Bismuth substitution on the pnictogen site leads to a large increase in spin-orbit splitting Δ SO at the top of the valence band (Γ 8⁢𝑣 −Γ 7⁢𝑣 ) and a large reduction in the band gap, creating unique opportunities in semiconductor device applications. Quantifying these changes is key to the design and simulation of electronic and optoelectronic devices. Using hybrid functional calculations, we predict the band gap of III–Vs (III = Al, Ga, In and V = As, Sb) with low concentrations of Bi (3.125% and 6.25%), the effects of adding Bi on the valence- and conduction-band edges, and the band offset between these dilute alloys and their III–V parent compounds. As expected, adding Bi raises the valence-band maximum (VBM). However, contrary to previous assumptions, the conduction-band minimum (CBM) is also significantly lowered, and both effects contribute to the sizable band-gap reduction. Changes in band gap and Δ SO are notably larger in the arsenides than in the antimonides. In conclusion, we also predict cases of band-gap inversion (Γ 6⁢𝑐 below Γ 8⁢𝑣 ), and Δ SO larger than the band gap, which are key parameters for designing topological materials and for minimizing losses due to Auger recombination in infrared lasers.

Saboor, Abdul [Univ. of Delaware, Newark, DE (Unit↗
DOE OSTI2019

Substrate damage and incorporation of sapphire into barium hexaferrite films deposited by aerosol deposition

Barium Hexaferrite (BaM) grown on sapphire substrate by aerosol deposition is investigated in a subtractive wedge series to determine the extent of energetic substrate damage and indentation. Energy dispersive x-ray spectroscopy (EDS) mapping reveals Al 2 O 3 particulates ejected from the substrate surface during growth. The concentration of particles is higher at the substrate-film interface but persists throughout the 6 mu m thick film. An estimate of the indentation depth (similar to 600 nm) was agreed upon using two EDS techniques (line scan analysis and substrate surface reconstruction by areal integration). X-ray diffraction patterns show peak polycrystalline Al 2 O 3 intensity in 1.5 mu m thick wedges and a decrease at higher thicknesses, confirming that Al 2 O 3 particulate density decreases further from the substrate. Here, magnetic characterization showed decreased magnetic moment compared to bulk and thickness dependence consistent with the fractional increase of Al 2 O 3 content in the films. X-ray absorption at the Fe L 3 edge suggests a reduction of material close to the surface, but this reduction appears secondary in magnitude to the effect of damage from deposition.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Field Emission Mitigation in CEBAF SRF Cavities Using Deep Learning

The Continuous Electron Beam Accelerator Facility (CEBAF) operates hundreds of superconducting radio frequency (SRF) cavities in its two main linear accelerators. Field emission can occur when the cavities are set to high operating RF gradients and is an ongoing operational challenge. This is especially true in newer, higher gradient SRF cavities. Field emission results in damage to accelerator hardware, generates high levels of neutron and gamma radiation, and has deleterious effects on CEBAF operations. So, field emission reduction is imperative for the reliable, high gradient operation of CEBAF that is required by experimenters. Here we explore the use of deep learning architectures via multilayer perceptron to simultaneously model radiation measurements at multiple detectors in response to arbitrary gradient distributions. These models are trained on collected data and could be used to minimize the radiation production through gradient redistribution. This work builds on previous efforts in developing machine learning (ML) models, and is able to produce similar model performance as our previous ML model without requiring knowledge of the field emission onset for each cavity.

Ahammed, K.↗
DOE OSTI2018

Bench Scale Study of Coating Formulations for Abatement of Mercury Vapor and Recovery of Mercury Spills

A sealant formulation has been developed that effectively mitigates human exposure to elemental mercury vapor evolving from spilled mercury. The sealant may be dispensed using a fogging methodology (for industrial settings) or a common spray bottle (for home or school settings). In parallel, the potential for Hg recovery using strippable coatings was evaluated. Four liquid coatings were evaluated: one fogging fixative (FX2) developed at INL for the containment of surface and airborne contamination and three commercially available strippable decontamination gels (Carboset 441, Encor 449, and Stripcoat TLC Free). Bench scale mercury vapor abatement tests were conducted in an enclosure using FX2 with the addition of a mercury absorbent and a mercury reactant. Testing with FX2 showed the reactant contributed significantly to reducing the rate of mercury evaporation. The reactant had a minimal impact on the mercury evaporation rate for the strippable coatings. The potential of strippable coatings to remove/recover mercury was inferred from the adhesive and cohesive performance of sprayable dilutions of the coatings applied to porous and non-porous surfaces. Testing provided the following results: • Mercury vapor concentration was reduced by a factor of 40 using the reactant enhanced FX2 solution, as well as with dilutions of Carboset and Encor. Dilute Stripcoat was less effective at reducing Hg evaporation. • A 100× reduction in Hg evaporation rate was achieved using a coating of FX + the Hg reactant (a.k.a. FX Hg), compared to uncoated Hg. • A 2× reduction in the Hg vapor accumulation rate was achieved using FX Hg, compared to the strippable coatings. • Strippability and adhesion tests show that dilutions of Carboset and Stripcoat can be stripped from a variety of indoor surfaces. Dilute Encor was not strippable. Results suggest FX Hg and dilute Carboset will likely reduce Hg vapor concentrations, in an indoor setting, to a level at or below the Occupational Safety and Health Administration 8-hour human exposure limit (0.1 mg/m3). FX Hg dispensed via fogging would increase worker safety during remediation and demolition of industrial facilities with high levels of elemental mercury contamination. When applied via spray bottle, FX Hg may provide a safe and convenient method for the mitigation of Hg vapor in residential or commercial settings (e.g., offices, homes, schools). This approach would be most beneficial where recovery of the spilled Hg is impractical. A sprayed then stripped application of dilute Carboset may provide a safe and convenient method for recovery of small Hg spills in residential and commercial settings. Further testing is required to determine if liquid Hg sufficiently adheres to the strippable coating to be recovered in this way. If it can be dispensed as a fog, dilute Carboset could be employed to recover Hg contamination in industrial settings. Testing of the foggability of dilute Carboset is required to assess this potential.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2022

Electrohydrodynamic Enabled Electrochemical Membrane Dehumidifier for Separate Sensible and Latent Cooling

In hot and humid parts of the world, air conditioning is a necessity for an adequate standard of living. Cooling and heating represent one-third of building energy consumption. When cooling humid air, a substantial amount of the cooling energy is absorbed by water vapor condensation. The dehumidification cooling load is referred to as the latent cooling load and the dry bulb cooling load is referred to as the sensible cooling load. In most residential applications, the total cooling load is processed by a vapor compression cycle. Processing the latent load separately would not only reduce energy consumption. It would also reduce the required refrigeration capacity. Refrigerants often have adverse ecological impacts, contributing to the greenhouse effect and depletion of the ozone layer. Reduction of the cooling capacity in a system could reduce the amount of refrigerant charge required.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2021

Best practices for building energy codes compliance

Building energy codes are a proven policy mechanism to achieve economy-wide energy savings in buildings. In 2021, the International Energy Agency Energy in Buildings and Communities Programme (IEA EBC) Building Energy Codes Working Group (BECWG) set out to survey the diverse codes compliance practices across BECWG member countries. While codes vary in format and approach, attaining the energy reduction potential of building energy codes requires effective implementation and compliance. This is a large undertaking for countries, as effective compliance checking requires adequate resources, technical knowledge, capacity, and strong institutions. Many nations face the same compliance issues, such as requiring faster and easier methods to verify codes and coordinating among numerous stakeholders and levels of government. This paper explores the need for stronger institutional approaches to enforce building energy codes that will lead to code compliance. Specifically, this report sets out to address the question of what practices result in effective building energy code compliance in selected BECWG member countries.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2022

Field Emission Mitigation in CEBAF SRF Cavities Using Deep Learning

The Continuous Electron Beam Accelerator Facility (CEBAF) operates hundreds of superconducting radio frequency (SRF) cavities in its two main linear accelerators. Field emission can occur when the cavities are set to high operating RF gradients and is an ongoing operational challenge. This is especially true in newer, higher gradient SRF cavities. Field emission results in damage to accelerator hardware, generates high levels of neutron and gamma radiation, and has deleterious effects on CEBAF operations. So, field emission reduction is imperative for the reliable, high gradient operation of CEBAF that is required by experimenters. Here we explore the use of deep learning architectures via multilayer perceptron to simultaneously model radiation measurements at multiple detectors in response to arbitrary gradient distributions. These models are trained on collected data and could be used to minimize the radiation production through gradient redistribution. This work builds on previous efforts in developing machine learning (ML) models, and is able to produce similar model performance as our previous ML model without requiring knowledge of the field emission onset for each cavity.

Ahammed, K.↗