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DOE OSTI2025

Importance of enforcing Hund’s rules in density functional theory calculations of rare earth magnetocrystalline anisotropy

Density functional theory (DFT) and its extensions, such as DFT+U and DFT+dynamical mean-field theory, are invaluable for studying magnetic properties in solids. However, rare-earth (R) materials remain challenging due to self-interaction errors and the lack of proper orbital polarization. We show how the orbital dependence of self-interaction error contradicts Hund’s rules and plagues magnetocrystalline anisotropy (MA) calculations, and how analyzing DFT states that respect Hund’s rules can mitigate this issue. We benchmark MA in RCo 5 , R 2 Fe 14 B, and RFe 12 , extending prior work on RMn 6 Sn 6 , achieving excellent agreement with experiments. Additionally, we illustrate a semi-analytical perturbation approach that treats crystal fields as a perturbation in the large spin-orbit coupling limit. Using Gd-4f crystal-field splitting, this method provides a microscopic understanding of MA and enables rapid screening of high-MA materials.

36 MATERIALS SCIENCE↗

DOE OSTI2019

Electrocatalytic cleavage of lignin model dimers using ruthenium supported on activated carbon cloth

Biomass lignin is the largest natural source of renewable aromatic compounds, creating an opportunity for its use as a feedstock provided that deconstruction and upgrading methods become available. Valorization of lignin is challenging because its complex structure is naturally recalcitrant to biological degradation. Deconstruction of this amorphous cross-linked polymer requires cleavage of aryl ether bonds, which account for more than half of the linkages between lignin's phenylpropanoid building blocks. High temperature cracking of lignin is possible via pyrolysis, but linkages such as 4-O-5 bonds are resistant to thermal degradation. Electrocatalytic hydrogenation offers a mild alternative; operated at low temperature and atmospheric pressure, it cleaves ether bonds while saturating aromatic rings with in situ generated hydrogen. To investigate the use of catalytic ruthenium supported on activated carbon cloth to cleave 4-O-5 bonds, model compounds that exhibit this linkage were selected, including 3-phenoxyphenol, 4-phenoxyphenol, 3-phenoxyanisole, and 3-phenoxytoluene. The two phenols, 3-phenoxyphenol and 4-phenoxyphenol, were cleaved and hydrogenated to form cyclohexanol. 3-Phenoxyanisole and 3-phenoxytoluene were also cleaved but with lower conversion rates and cyclohexanol yields. Alkaline electrolyte solutions showed the highest cyclohexanol yields for both substrates. Increasing substrate concentrations from 10 mM to 40 mM increased faradaic efficiency to 25%, while decreasing current density from 100 mA (33.33 mA cm -2 ) to 20 mA (6.67 mA cm -2 ) greatly improved the faradaic efficiency to 96%.

09 BIOMASS FUELS↗

DOE OSTI2020

Engineering efficient bifunctional electrocatalysts for rechargeable zinc–air batteries by confining Fe–Co–Ni nanoalloys in nitrogen-doped carbon nanotube@nanosheet frameworks

Developing precious-metal-free bifunctional oxygen reduction and evolution reaction (ORR/OER) electrocatalysts is of great significance for several key energy conversion and storage systems, yet remains a formidable challenge. In this work, we systematically designed Fe–Co–Ni trimetallic nanoalloys encapsulated in nitrogen-doped carbon nanotube@nanosheet frameworks (FeCoNi-NC) for application as effective bifunctional ORR/OER electrocatalysts. The rational structural design of FeCoNi-NC provides hierarchical porosity coupled with greatly increased effective electrochemical specific area for exposing abundant active sites and enhanced mass-transfer capability toward the ORR/OER. Experimental observations and theoretical calculations confirmed that Fe–Co–Ni nanoalloys interacting with pyridinic nitrogen-rich carbon synergistically optimized the adsorption/desorption free energies of oxygen intermediates, thus significantly enhancing the intrinsic ORR/OER activity. Consequently, FeCoNi-NC exhibits remarkable bifunctionality for the ORR (half-wave potential of 0.89 V) and OER (1.54 V at 10 mA cm –2 ) with ΔE = 0.65 V, and even outperforms Pt/C–RuO 2 benchmarks. Moreover, the corresponding zinc–air battery shows large power density (315.2 mW cm –2 ), high capacity (803.78 mA h g –1 at 100 mA cm –2 ) and excellent cycling durability (over 100 hours at 50 mA cm –2 ), further testifying its practical applications. This work demonstrates an effective pathway to highly active non-precious-metal bifunctional catalysts toward sustainable energy technologies.

25 ENERGY STORAGE↗

DOE OSTI2022

Design of a multi-functional gel polymer electrolyte with a 3D compact stacked polymer micro-sphere matrix for high-performance lithium metal batteries

We report lithium metal batteries (LMBs) are considered as promising high energy density batteries. However, they still suffer from poor cyclability due to the instability of solid electrolyte interphases (SEIs) and Li dendrite issues. Herein, a novel 3D densely packed multifunctional crosslinked gel polymer electrolyte (PHGPE) has been synthesized by in situ copolymerization of pentaerythritol tetraacrylate and 2-hydroxyethyl acrylate in a liquid electrolyte via a thermal initiation method. Due to intermolecular hydrogen bonding in the frameworks, the PHGPE exhibits a 3D compact-stacked and crosslinked micro-sphere structure, which benefits the construction of homogeneous Li + flux, enabling uniform Li plating/stripping and formation of robust SEIs onto the lithium electrode. Benefiting from the above advantages, symmetric Li cells in the PHGPE deliver excellent cyclabilities of 6000 h at a current density of 1 mA cm -2 (1 mA h cm -2 ) and 7700 h at 0.5 mA cm -2 (2 mA h cm -2 ). Moreover, the PHGPE has such a wide electrochemical window that it is compatible with both high-voltage LiNi 0.8 Co 0.1 Mn 0.1 O 2 and sulfur cathodes to realize long cycle life. Additionally, a LiFePO 4 based pouch size LMB also presents promising performance. Therefore, this study of the PHGPE has opened a new avenue for high-performance LMBs with excellent versatility and practicality.

25 ENERGY STORAGE↗

DOE OSTI2026

A high power, low temperature molten sodium battery

Low temperature molten sodium batteries promise low-cost, grid-scale energy storage using earth-abundant materials. To be economically viable, they must demonstrate high current (power) at relevant discharge times. Here a low temperature (135 °C) molten sodium battery with a NaI–AlCl 3 molten salt catholyte and NaSICON separator is explored, minimizing cell ohmic resistances and avoiding precipitation reactions in the molten salt catholyte. Operating currents were increased by as much as 100× compared to the energy-dense baseline design (197 Wh kg −1 and 248 mAh cm −2 ). Cells were cycled 100 times at 50 mA cm −2 (150 mW cm −2 ), averaging 99.8% coulombic efficiency and 79.7% energy efficiency for 30% of the theoretical capacity. Charging currents up to 250 mA cm −2 (1070 mW cm −2 ) are demonstrated for 10% of the theoretical capacity. Toward extending the accessible capacity in these high current systems, the volume ratio of catholyte molten salt to a graphite felt current collector was varied, altering (1) the local current density in the graphite felt and (2) the discharge time at a fixed current density. Optimizing the catholyte : felt ratio dramatically increased capacity utilization to 60% (102 mAh cm −2 ) at 50 mA cm −2 (150 mW cm −2 ) charge and 10 mA cm −2 discharge. This catholyte : felt ratio of 1.4 significantly decreased the cell impedance, minimizing electrode blocking effects seen previously in NaI–AlCl 3 catholytes. Together, these high areal loadings and impressive power outputs demonstrate how low temperature molten sodium batteries can compete with commercialized sodium systems operating at more than twice the temperature.

NaSICON↗

DOE OSTI2023

Time dependent model for non-inductive ECH X-I current ramp-up for SHPD tokamak facility

Non-inductive (NI) plasma current start-up and ramp-up is an important research topic for spherical tokamak (ST) based reactors and fusion pilot plant (FPP). For a compact FPP, the OH flux availability is highly restricted due to its compact geometry. Efficient fundamental extraordinary mode (X-I) electron cyclotron heating (ECH) current start-up and ramp-up regime was identified for a reactor-like high toroidal magnetic field range which has more than a hundred times higher current drive efficiency compared to more conventional ECH methods for the relevant start-up temperature range. High current drive efficiency is possible due to the strong X-I fundamental ECH interaction only with unidirectional passing electrons constrained by the wave accessibility conditions. Here, we extend the X-I electron cyclotron current drive (ECCD) investigation to a time dependent model to simulate the non-inductive current ramp-up to 10 MA for the Sustained High-Power Density (SHPD) facility. As the X-I ECCD driven current I EC rises, due to the back EMF driven negative current, the net plasma current Ip rises more slowly with the current resistive time scale. For tokamak confinement time (both L-mode and H-Mode) which tends to rise with I p , a positive feedback results and even with constant applied ECH power, T e0 , I EC , and I p can continue to rise to very high values. However, in a realistic situation, the T e0 rise should saturate due to a number of factors such as enhanced core radiation and increased power loss at high temperature. To simulate this effect, we adopt a maximum T e0 model which would limit the temperature rise to certain T e0 . With this model, we investigated the current ramp-up for various ECH power levels and the maximum T e0 of 15, 20, and 25 keV. We find that while the power required is reduced with increasing T e0 limit due to increased current drive efficiency, the time to reach 10 MA tends to go up due to the reduced plasma resistivity for the higher T e0 limit. We also find for a given Te0 limit, the time to reach 10 MA tends to be reduced by increasing the applied ECH power by over driving the current ramp-up where I EC is driven at significantly higher level than 10 MA. While the current ramp-up time may not be an issue for the steady-state reactor systems, if it is desirable to minimize the current ramp-up time, it is prudent to have a sufficient ECH power for current over-drive and have some T e0 limiting tools such as impurity seeding for enhanced radiation. In conclusion, a well-controlled NI ECH start-up also has a potential of improving the tokamak start-up reliability and avoid run-away electrons while the NI off-axis current drive could enhance MHD stability and plasma performance improvements.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2023

Fluorescent and Bioluminescent Reporter Mouse-Adapted Ebola Viruses Maintain Pathogenicity and Can Be Visualized in Vivo

Abstract Ebola virus (EBOV) causes lethal disease in humans but not in mice. Here, we generated recombinant mouse-adapted (MA) EBOVs, including 1 based on the previously reported serially adapted strain (rMA-EBOV), along with single-reporter rMA-EBOVs expressing either fluorescent (ZsGreen1 [ZsG]) or bioluminescent (nano-luciferase [nLuc]) reporters, and dual-reporter rMA-EBOVs expressing both ZsG and nLuc. No detriment to viral growth in vitro was seen with inclusion of MA-associated mutations or reporter proteins. In CD-1 mice, infection with MA-EBOV, rMA-EBOV, and single-reporter rMA-EBOVs conferred 100% lethality; infection with dual-reporter rMA-EBOV resulted in 73% lethality. Bioluminescent signal from rMA-EBOV expressing nLuc was detected in vivo and ex vivo using the IVIS Spectrum CT. Fluorescent signal from rMA-EBOV expressing ZsG was detected in situ using handheld blue-light transillumination and ex vivo through epi-illumination with the IVIS Spectrum CT. These data support the use of reporter MA-EBOV for studies of Ebola virus in animal disease models.

Immunology↗

DOE OSTI2026

Data for Selective Oxidation of 3-Hydroxypropionic Acid to Malonic Acid over Pd/C: Mechanistic and Kinetic Study

Malonic acid (MA) is a high-value dicarboxylic acid with strong industrial demand, yet its current production heavily relies on petrochemical feedstocks. Here, we report the first systematic study for the sustainable production of MA via oxidation of 3-hydroxypropionic acid (3-HP) with a Pd/Carbon catalyst. The effects of oxidant type (O2 and H2O2), pH, and temperature on the reaction chemistry were comprehensively evaluated. Guided by experimental observation and DFT-calculated thermochemical energetics, reaction networks for 3-HP oxidation with both oxidants are proposed and validated through kinetic modeling. MA was identified as the primary oxidation product, while further oxidation yields acetic acid and oxalic acid. The kinetic model validated the network, displaying excellent agreement (R2 > 0.95). Kinetic observations also enabled a direct comparison between O2 and H2O2 and revealed their distinct behaviors. The model was further developed into a temperature-time map, providing insight into conditions that maximize MA production. Malonic acid selectivity of 56.9 % and yield of 50.5 % were achieved at 3 bar oxygen, equimolar NaOH:3-HP ratio, and 50 °C.

Bioproducts↗

DOE OSTI2022

Directed Evolution of Methanomethylophilus alvus Pyrrolysyl-tRNA Synthetase Generates a Hyperactive and Highly Selective Variant

Pyrrolysyl-tRNA synthetase (PylRS) is frequently used for site-specific incorporation of noncanonical amino acids (ncAAs) into proteins. Recently, the active site of Methanomethylophilus alvus PylRS ( Ma PylRS) has been rationally engineered to expand its substrate compatibility, enabling the incorporation of difficult ncAAs. However, mutations beyond the active site that enhance the enzymatic properties of Ma PylRS have not been reported. We utilized phage-assisted non-continuous evolution (PANCE) to evolve Ma PylRS to efficiently incorporate N ε -Boc- l -lysine (BocK). Directed evolution yielded several mutations outside of the active site that greatly improve the activity of the enzyme. We combined the most effective mutations to generate a new PylRS variant (PylRS opt ) that is highly active and selective towards several lysine and phenylalanine derivatives. The mutations in PylRS opt can be used to enhance previously engineered PylRS constructs such as Ma PylRS N166S , and PylRS opt is compatible in applications requiring dual ncAA incorporation and substantially improves the yield of these target proteins.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2022

Prospects for Heavy Neutral SUSY HIGGS Scalars in the hMSSM and Natural SUSY at LHC Upgrades

We examine production and decay of heavy neutral SUSY Higgs bosons pp→H,A→ττ¯ within the hMSSM and compare against a perhaps more plausible natural supersymmetry scenario dubbed mh125(nat) which allows for a natural explanation for mweak≃mW,Z,h∼100 GeV while maintaining mh≃125 GeV. We evaluate signal against various Standard Model backgrounds from γ,Z→ττ¯, tt¯ and vector boson pair production VV. We combine the transverse mass method for back-to-back (BtB) taus along with the ditau mass peak mττ method for acollinear taus as our signal channels. This technique ultimately gives a boost to the signal significance over the standard technique of using just the BtB signal channel. We evaluate both the 95% CL exclusion and 5σ discovery reach in the mA vs. tanβ plane for present LHC with 139 fb−1, Run 3 with 300 fb−1 and high luminosity LHC (HL-LHC) with 3000 fb−1 of integrated luminosity. For tanβ=10, the exclusion limits range up to mA∼1, 1.1 and 1.4 TeV, respectively. These may be compared to the range of mA values gleaned from a statistical analysis of the string landscape wherein mA can range up to ∼8 TeV.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2026

An Updated Picture of Presolar History from Short-lived Radioactive Isotopes and Inferences on the Birth of the Sun

We examine the origin of the short-lived radionuclides (SLRs; defined as having half-lives between 0.1 and 100 Ma) present in the early solar system (ESS) by investigating how predictions of their abundances in the interstellar medium (ISM) from steady-state equilibrium relate to their ESS values. For this, we take into account the non-negligible time t iso elapsed between the isolation of the presolar molecular cloud and the formation of the ESS, during which the SLRs decayed freely. We also consider the alternative scenario in which the presolar molecular cloud remained partially mixed with the ISM, with a mixing timescale t mix . We find that the ESS abundances of 107 Pd and 182 Hf produced by slow neutron captures (s-process) and of 53 Mn and 60 Fe produced by explosive nucleosynthesis can be consistently explained within these scenarios. Their required tiso is 9–12 Ma and their required tmix is 11–14 Ma (with one potential exception of t mix = 38 Ma), depending on galactic uncertainties, such as the galactic star formation history and efficiency and the star-to-gas mass ratio. Another s -process SLR, 205 Pb, has a more uncertain ESS value and falls within only some of these time values. The same applies to the SLRs produced by the p -process ( 92 Nb and 146 Sm), depending on the latter’s half-life. In agreement with previous studies, we find that the ESS abundances of the rapid neutron-capture isotopes ( 129 I, 244 Pu, and 247 Cm) and of the most short-lived radionuclides ( 26 Al, 36 Cl, and 41 Ca) cannot be explained by assuming steady-state equilibrium in the ISM.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2026

Data and code from: Selective oxidation of 3-hydroxypropionic acid to malonic acid over Pd/C: Mechanistic and kinetic study

3-Hydroxypropionic Acid↗

NASA NTRS1979

Transverse and longitudinal tensile properties at 760 C of several oxide dispersion strenghened nickel-base alloys

The transverse and longitudinal tensile properties of the oxide dispersion strengthened nickel base alloys MA-793, MA-754, MA-755E, and MA-6000E were determined at 760 C. Transverse tensile strengths were comparable to longitudinal strengths. Transverse ductility levels generally were less than two percent elongation. Both tensile and yield strengths increased with increasing strain rate over the range 0.001 to 0.05 per second. Ductility was not strain rate sensitive, but related to grain size and grain aspect ratio. The fracture mode of most alloys changed from transgranular for longitudinally oriented specimens to intergranular for transverse specimens. Transverse properties of DM MAR M-200 + Hf were also determined for comparison.

Anglin, A. E., Jr.↗

NASA NTRS1981

Creep and residual mechanical properties of cast superalloys and oxide dispersion strengthened alloys

Tensile, stress-rupture, creep, and residual tensile properties after creep testing were determined for two typical cast superalloys and four advanced oxide dispersion strengthened (ODS) alloys. The superalloys examined included the nickel-base alloy B-1900 and the cobalt-base alloy MAR-M509. The nickel-base ODS MA-757 (Ni-16CR-4Al-0.6Y2O3 and the iron-base ODS alloy MA-956 (Fe-20Cr-5Al-0.8Y2O3) were extensively studied, while limited testing was conducted on the ODS nickel-base alloys STCA (Ni-16Cr-4.5Al-2Y2O3) with a without Ta and YD-NiCrAl (Ni-16Cr-5Al-2Y2O3). Elevated temperature testing was conducted from 114 to 1477 K except for STCA and YD-NiCrAl alloys, which were only tested at 1366 K. The residual tensile properties of B-1900 and MAR-M509 are not reduced by prior creep testing (strains at least up to 1 percent), while the room temperature tensile properties of ODS nickel-base alloys can be reduced by small amounts of prior creep strain (less than 0.5 percent). The iron-base ODS alloy MA-956 does not appear to be susceptible to creep degradation at least up to strains of about 0.25 percent. However, MA-956 exhibits unusual creep behavior which apparently involves crack nucleation and growth.

Whittenberger, J. D.↗

NASA NTRS1979

Development program on a cold cathode electron gun

A prototype electron gun with a field emitter cathode capable of producing 95 mA in a 1/4 mm diameter beam at 12 kV was produced. Achievement of this goal required supporting studies in cathode fabrication, cathode performance, gun design, cathode mounting and gun fabrication. A series of empirical investigations advanced fabrication technology: More stable emitters were produced and multiple cone failure caused by chain reaction discharges were reduced. The cathode is capable of producing well over 95 mA, but a substantial collector development effort was required to demonstrate emission levels in the 100 mA region. Space charge problems made these levels difficult to achieve. Recommendations are made for future process and materials investigation. Electron gun designs were modeled and tested. A pair of two-electrode gun structures were fabricated and tested; one gun was delivered to NASA. Cathodes were pretested up to 100 mA at SRI and delivered to NASA for test in the gun structure.

Spindt, C. A.↗

NASA NTRS1981

Advanced oxide dispersion strengthened sheet alloys for improved combustor durability

Burner design modifications that will take advantage of the improved creep and cyclic oxidation resistance of oxide dispersion strengthened (ODS) alloys while accommodating the reduced fatigue properties of these materials were evaluated based on preliminary analysis and life predictions, on construction and repair feasibility, and on maintenance and direct operating costs. Two designs - the film cooled, segmented louver and the transpiration cooled, segmented twin Wall - were selected for low cycle fatigue (LCF) component testing. Detailed thermal and structural analysis of these designs established the strain range and temprature at critical locations resulting in predicted lives of 10,000 cycles for MA 956 alloy. The ODs alloys, MA 956 and HDA 8077, demonstrated a 167 C (300 F) temperature advantage over Hastelloy X alloy in creep strength and oxidation resistance. The MA 956 alloy was selected for mechanical property and component test evaluations. The MA 956 alloy was superior to Hastelloy X in LCF component testing of the film cooled, segmented louver design.

Henricks, R. J.↗

NASA NTRS1982

Development of powder metallurgy Al alloys for high temperature aircraft structural applications, phase 2

In this continuing study, the development of mechanically alloyed heat resistant aluminum alloys for aircraft were studied to develop higher strength targets and higher service temperatures. The use of higher alloy additions to MA Al-Fe-Co alloys, employment of prealloyed starting materials, and higher extrusion temperatures were investigated. While the MA Al-Fe-Co alloys exhibited good retention of strength and ductility properties at elevated temperatures and excellent stability of properties after 1000 hour exposure at elevated temperatures, a sensitivity of this system to low extrusion strain rates adversely affected the level of strength achieved. MA alloys in the Al-Li family showed excellent notched toughness and property stability after long time exposures at elevated temperatures. A loss of Li during processing and the higher extrusion temperature 482 K (900 F) resulted in low mechanical strengths. Subsequent hot and cold working of the MA Al-Li had only a mild influence on properties.

Chellman, D. J.↗

NASA NTRS1984

Fabrication development for ODS-superalloy, air-cooled turbine blades

MA-600 is a gamma prime and oxide dispersion strengthened superalloy made by mechanical alloying. At the initiation of this program, MA-6000 was available as an experimental alloy only and did not go into production until late in the program. The objective of this program was to develop a thermal-mechanical-processing approach which would yield the necessary elongated grain structure and desirable mechanical properties after conventional press forging. Forging evaluations were performed to select optimum thermal-mechanical-processing conditions. These forging evaluations indicated that MA-6000 was extremely sensitive to die chilling. In order to conventionally hot forge the alloy, an adherent cladding, either the original extrusion can or a thick plating, was required to prevent cracking of the workpiece. Die design must reflect the requirement of cladding. MA-6000 was found to be sensitive to the forging temperature. The correct temperature required to obtain the proper grain structure after recrystallization was found to be between 1010-1065 C (1850-1950 F). The deformation level did not affect subsequent crystallization; however, sharp transition areas in tooling designs should be avoided in forming a blade shape because of the potential for grain structure discontinuities. Starting material to be used for forging should be processed so that it is capable of being zone annealed to a coarse elongated grain structure as bar stock. This conclusion means that standard processed bar materials can be used.

Moracz, D. J.↗