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All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Lipid production from non-sugar compounds in pretreated lignocellulose hydrolysates by Rhodococcus jostii RHA1

Valorization of all carbon sources from biorefinery wastes to biofuels and bioproducts is an attractive but challenging strategy to improve the carbon efficiency of the entire biorefinery process for economic competitiveness. Rhodococcus jostii RHA1 is considered as a promising candidate for conversion of non-sugar compounds in pretreated lignocellulose hydrolysate, which contain aromatic monomers, furans and acids derived from biomass. However, the insufficient understanding of the strain’s complex metabolism network limits its application. In this study, furans (furfural, 5-hydroxymethylfurfural), phenols (vanillin, vanillate), and organic acids (acetic acid), which mimic the complex components of the non-sugar compounds in pretreated biomass hydrolysate, were mixed with benzoate or used individually as carbon sources to investigate the growth and lipid accumulation of R. jostii RHA1. Fermentation kinetics, specific growth rates (h-1) and lipid yield (g(g) -1, g(mmol)-1), for each selected biomass-derived compound were compared for lipid production. The order of the specific growth rates (h-1) was benzoate > acetic acid > vanillate > vanillin. Higher consumption rate of benzoate than that of vanillate, as well as different lipid yield from them, suggested the preference of strain employing two branches of ß-ketoadipate pathway and plausibly distinct carbon routing to lipid biosynthesis. And acetic acid showed the lowest lipid yield (g(mmol)-1) indicating less carbon contributed to lipid production. The highest lipid content (0.46 g lipid/g CDW) was achieved using benzoate as a main carbon source in the presence of 5-hydroxymethylfurfural (5-HMF). The generated lipids predominantly contained C16:0 and C17:0 fatty acids. The concentration of furfural and 5-HMF in fermentation broth decreased individually or simultaneously with benzoate catabolism. NMR results revealed the oxidation of furfural and 5-HMF by R. jostii RHA1. This study provides new insights into the catabolism and metabolism of non-sugar compounds derived from biomass by Rhodococcus in terms of growth and lipid production, facilitating its application to 2nd generation biofuel production.

Li, Xiaolu↗
DOE OSTI2023

Progress Report of Alloy 709 Performance in Liquid Sodium

With improved high-temperature properties, Alloy 709 shows great potential for advanced reactor applications. To understand the effects of sodium on A709, small tensile specimens were machined from two commercial heats and subject to sodium exposure in two forced convection loops operated by Argonne. Thermal aging experiments were also conducted in parallel to isolate any sodium-specific effects. An increasing trend in yield strength and a decrease trend in ultimate tensile strength can be seen with the increasing exposure time, suggesting microstructural changes at these temperatures. Nonetheless, the thermally aged and sodium exposed samples behaved similarly, implying no sodium-specific effect at these temperatures. In contrast, 316H SS exposed to sodium at 650°C showed a strong sodium effect. The different responses of A709 and 316H SS to sodium exposure is of interest and requires additional effort to understand. The cold traps of the sodium loop were replaced early in FY23. During a maintenance operation, an unexpected sodium leak incident occurred at one of the sodium loops, triggering an emergency response. An investigation into the incident revealed that the leak happened at a VCR fitting on the recently replaced cold trap. The metal gasket of the leaked VCR fitting was not compressed sufficiently. A dimensional mismatch between the new component and old piping configuration was responsible for a significant misalignment. A new cold trap with improved design is in production. The new design provides additional flexibility and an access point for post-installation helium leak check and for venting of trapped gas. These design features will make the system more error-tolerant and the installation quality verifiable. A thermodynamic analysis was performed to understand the carburization-decarburization behavior of A709 in sodium environment. The equilibrium carbon activity in the alloy was evaluated with M 23 C 6 , TiC, and NbC. The carburization-decarburization boundary was calculated with different methods developed previously. The results suggests that A709 will be carburized in SMT-1 and SMT-2, and can be decarburized in low-carbon-activity environments such as EBR-II at temperatures above 620-650°C. Nonetheless, A709 should be less likely to be decarburized than 316H SS when exposed to the same low-carbon-activity environment.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2020

Are scenario projections overly optimistic about future yield progress?

Historical increases in agricultural production were achieved predominantly by large increases in agricultural productivity. Intensification of crop and livestock production also plays a key role in future projections of agricultural land use. Here, we assess and discuss projections of crop yields by global agricultural land-use and integrated assessment models. To evaluate these crop yield projections, we compare them to empirical data on attainable yields by employing a linear and plateauing continuation of observed attainable yield trends. While keeping in mind the uncertainties of attainable yields projections and future climate change impacts, we find that, on average for all cereals on the global level, global projected yields by 2050 remain below the attainable yields. Additionally, this is also true for future pathways with high technological progress and mitigation efforts, indicating that projected yield increases are not overly optimistic, even under systemic transformations. Furthermore, on a regional scale, we find that for developing regions, specifically for sub-Saharan Africa, projected yields stay well below attainable yields, indicating that the large yield gaps which could be closed through improved crop management, may also persist in the future. In OECD countries, in contrast, current yields are already close to attainable yields, and the projections approach or, for some models, even exceed attainable yields by 2050. This observation parallels research suggesting that future progress in attainable yields in developed regions will mainly have to be achieved through new crop varieties or genetic improvements. The models included in this study vary widely in their implementation of yield progress, which are often split into endogenous (crop management) improvements and exogenous (technological) trends. More detail and transparency are needed in these important elements of global yields and land use projections, and this paper discusses possibilities of better aligning agronomic understanding of yield gaps and yield potentials with modelling approaches.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Genetic correlations between switchgrass performance in sward conditions and surrogate measures

Switchgrass (Panicum virgatum L.) breeders use spaced-seedling plots for evaluations of biomass yield, but prior studies are ambiguous about the relationship between performance in spaced plots and commercial seeded sward performance. This study used a split-plot incomplete block design to evaluate 52 half-sib switchgrass families across two years to determine the correlations among four different plot types (including seeded swards) and four individual plant traits. Plots (1.62 m 2 ) that contained 3, 6, and 18 plants had mean yields of 5.92, 8.04, and 11.06 Mg ha –1 , respectively, while seeded-sward plots had a mean of 5.37 Mg ha –1 . In a mixed-model analysis including family-, year-, and plot-type interactions with a spatial-spline correction, the largest proportion of family variance was accounted for by the main family effect (48%), while the plot type-by-family effect was only 17% of family variance. These results indicate that spaced-plant plots are reasonable surrogates for biomass performance in sward conditions. Yield reliability was 0.50 across all plot types with a mean of 0.46 for individual plot types. Surrogates for sward yield varied due to genetic background of the families. Yield of families derived from the Liberty cultivar (n = 32) had genetic correlations with winter survivorship scores (0.66). Diverse lowland ecotype families (n = 20) had genetic correlations with plant height and heading date. This study highlighted a major difference in performance among the plot types, specifically that seeded swards have depressed yield due to high plant density. This should encourage further research for the mechanism behind this difference in performance.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2026

The ionomer as an oxygen evolution reaction promoter: piperidinium’s impact on mechanistic pathways on NiO, IrO 2 , and Fe–NiO

The commercial viability of anion exchange membrane (AEM) electrolysis requires optimization of various stack components, with specific catalyst-ionomer combinations often yielding higher current densities, lowered Tafel slopes, and improved mass activity. In this joint theoretical-experimental study, theoretical calculations detail the impact of Versogen’s piperidinium functional group on the complex, kinetically limiting oxygen evolution reaction, finding that the functional group can act as a promoter of specific steps (O*/O 2 * formation; H 2 O/O 2 desorption with reaction enthalpies ranging between 0.2–0.6 eV at higher coverages of O x H y intermediates) on NiO and NiFeO x catalysts. In particular, Fe sites on the NiFeO x catalyst facilitate concerted mechanisms of O*/O 2 * formation and H 2 O desorption with a low enthalpy of 0.5 eV; O 2 desorption alone requires only 0.3 eV. In contrast, Versogen-IrO 2 results in stronger Ir–O bonds, where the enthalpies for bond breaking (Ir–OH 2 and Ir–O 2 ) are considerably higher (1.4 eV and 1.6 eV, respectively). Rotating disk electrode studies utilized commercially available NiO and IrO 2 and synthesized 7.5 wt % Fe in NiFeO x catalysts in combination with Versogen, a common AEM ionomer, and Nafion, an alternative binder. Electrochemical testing validated the impact of these mechanistic changes on ionomer-catalyst combinations, finding that Versogen particularly activates NiO and NiFeO x compared to IrO 2 . Following a 13.5 h hold at 1.8 V, mass activities and Tafel slopes improved to 34 ± 13 A g −1 and 79 ± 2 mV dec −1 (NiO) and 82 ± 4.9 A g −1 and 72 ± 2 mV dec −1 (NiFeO x ). In contrast, Versogen-IrO 2 only reached 17 ± 2.9 A g −1 and 81 ± 3 mV dec −1 . Optimization of the ionomer-catalyst can yield significant increases in performance from initial activity and after an electrochemical conditioning procedure: this enhancement to the mass activity resulted in a 200.9 ± 106.1% improvement for Versogen-NiFeO x and 1284.2 ± 260.5% for Versogen-NiO. In contrast, Nafion-NiFeO x and -NiO offered moderate improvements of 39.1 ± 30.5% and 120.9 ± 59.1%, respectively.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

In Situ Studies of Copper-Zirconia-Zinc Oxide Model Catalysts for CO 2 Hydrogenation

A combination of in situ X-ray photoelectron spectroscopy (XPS) and infrared reflection absorption spectroscopy (IRAS) was used to investigate the formation of surface intermediates from CO 2 hydrogenation on copper-zirconia-zinc oxide model catalysts under reaction conditions. Copper clusters with different numbers of atoms (n = 1, 4, 13) were deposited onto bare and ZrO 2 -modified ZnO powder supports to systematically examine the effects of Cu cluster size and the synergy between metal and metal-oxide components. Under low pressure CO 2 hydrogenation conditions (CO 2 :H 2 = 1:9, 0.4 mbar, 300–600 K), XPS and IRAS identify the most prominent intermediates as carbonate (CO 3 *), formate (HCOO*) and methoxy (CH 3 O*), which is the final surface-bound intermediate leading to methanol. The temperature profiles are consistent with a mechanism in which CO 2 is adsorbed as carbonate species (HCO 3 *, CO 3 *) followed by hydrogenation reactions to formate (HCOO*) and methoxy (CH 3 O*), but the relative yields strongly depend on surface composition. Specifically, the presence of ZrO 2 promotes CO 2 adsorption and activation and improves the thermal stability of the Cu clusters against loss of surface area. Moreover, the ternary Cu 4 /ZrO 2 /ZnO surface is significantly more active than Cu 4 /ZnO and ZrO 2 /ZnO surfaces for the formation of methoxy (CH 3 O*), indicating that Cu–ZrO 2 interfaces promote the formation of key intermediates leading to methanol. Finally, the yields of intermediates are similar for all Cu cluster sizes (Cu 1 , Cu 4 and Cu 13 ), indicating that the primary role of Cu is to provide H atoms via H 2 dissociation and spillover. In conclusion, these molecular-level insights provide a fundamental understanding of the enhanced efficiency of ternary Cu–ZrO 2 –ZnO catalysts and establish design principles for developing improved catalysts for CO 2 conversion.

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

Specific absorbed fractions for a revised series of the UF/NCI pediatric reference phantoms: internal photon sources

Assessment of radiation absorbed dose to internal organs of the body from the intake of radionuclides, or in the medical setting through the injection of radiopharmaceuticals, is generally performed based upon reference biokinetic models or patient imaging data, respectively. Biokinetic models estimate the time course of activity localized to source organs. The time-integration of these organ activity profiles are then scaled by the radionuclide S-value, which defines the absorbed dose to a target tissue per nuclear transformation in various source tissues. S-values are computed using established nuclear decay information (particle energies and yields), and a parameter termed the specific absorbed fraction (SAF). The SAF is the ratio of the absorbed fraction—fraction of particle energy emitted in the source tissue that is deposited in the target tissue—and the target organ mass. While values of the SAF may be computed using patient-specific or individual-specific anatomic models, they have been more widely available through the use of computational reference phantoms. In this study, we report on an extensive series of photon SAFs computed in a revised series of the University of Florida and the National Cancer Institute pediatric reference phantoms which have been modified to conform to the specifications embodied in the ICRP reference adult phantoms of Publication 110 (e.g. organs modeled, organ ID numbers, blood contribution to elemental compositions). Following phantom anatomical revisions, photon radiation transport simulations were performed using MCNPX v2.7 in each of the ten phantoms of the series—male and female newborn, 1 year old, 5 year old, 10 year old, and 15 year old—for 60 different tissues serving as source and/or target regions. A total of 25 photon energies were considered from 10 keV to 10 MeV along a logarithm energy grid. Detailed analyses were conducted of the relative statistical errors in the Monte Carlo target tissue energy deposition tallies at low photon energies and over all energies for source–target combinations at large intra-organ separation distances. Based on these analyses, various data smoothing algorithms were employed, including multi-point weighted data smoothing, and log–log interpolation at low energies (1 keV and 5 keV) using limiting SAF values based upon target organ mass to bound the interpolation interval. The final dataset is provided in a series of ten electronic supplemental files in MS Excel format. Finally, the results of this study were further used as the basis for assessing the radiative component of internal electron source SAFs as described in our companion paper (Schwarz et al 2021) for this same pediatric phantom series.

61 RADIATION PROTECTION AND DOSIMETRY↗
DOE OSTI2021

Specific absorbed fractions for a revised series of the UF/NCI pediatric reference phantoms: internal electron sources

Assessment of radiation absorbed dose to internal organs of the body from the intake of radionuclides, or in the medical setting through the injection of radiopharmaceuticals, is generally performed based upon reference biokinetic models or patient imaging data, respectively. Biokinetic models estimate the time course of activity localized to source organs. The time-integration of these organ activity profiles are then scaled by the radionuclide S-value, which defines the absorbed dose to a target tissue per nuclear transformation in various source tissues. S-values are computed using established nuclear decay information (particle energies and yields), and a parameter termed the specific absorbed fraction (SAF). The SAF is the ratio of the absorbed fraction—fraction of particle energy emitted in the source tissue that is deposited in the target tissue—and the target organ mass. While values of the SAF may be computed using patient-specific or individual-specific anatomic models, they have been more widely available through the use of computational reference phantoms. In this study, we report on an extensive series of photon SAFs computed in a revised series of the University of Florida and the National Cancer Institute pediatric reference phantoms which have been modified to conform to the specifications embodied in the ICRP reference adult phantoms of Publication 110 (e.g. organs modeled, organ ID numbers, blood contribution to elemental compositions). Following phantom anatomical revisions, photon radiation transport simulations were performed using MCNPX v2.7 in each of the ten phantoms of the series—male and female newborn, 1 year old, 5 year old, 10 year old, and 15 year old—for 60 different tissues serving as source and/or target regions. A total of 25 photon energies were considered from 10 keV to 10 MeV along a logarithm energy grid. Detailed analyses were conducted of the relative statistical errors in the Monte Carlo target tissue energy deposition tallies at low photon energies and over all energies for source–target combinations at large intra-organ separation distances. Based on these analyses, various data smoothing algorithms were employed, including multi-point weighted data smoothing, and log–log interpolation at low energies (1 keV and 5 keV) using limiting SAF values based upon target organ mass to bound the interpolation interval. The final dataset is provided in a series of ten electronic supplemental files in MS Excel format. Finally, the results of this study were further used as the basis for assessing the radiative component of internal electron source SAFs as described in our companion paper (Schwarz et al 2021) for this same pediatric phantom series.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2024

Integrated Steady-State System Package for Nuclear Thermal Propulsion Analysis Using Multi-Dimensional Thermal Hydraulics and Dimensionless Turbopump Treatment

Nuclear thermal propulsion is an evolving technology that can be utilized for long-distance space travel. This technology yields the advantage of a high thrust and specific impulse, but requires an examination of the potential design adjustments necessary to enhance its feasibility. The development of nuclear thermal propulsion requires a comprehensive understanding of the system-level behavior during transient and steady-state operation. This paper extends our previous research by including the proper handling of turbomachinery with multi-channel thermal hydraulic simulations only for steady-state solutions. The system-level approach presented here enables the treatment of the turbopump components through non-dimensional analysis that eliminates the assumption of constant efficiencies. All the other components within the system (e.g., reflector and core) can be discretized to multiple channels and layers, in which the full thermal hydraulic solution is established. The approach chosen here enables the realistic modeling of the propellant flow within the expander cycle by capturing the pressure losses, mass flow rate splits, and enthalpy gain for various operational conditions. The verification of the package is completed through point comparisons of previous investigations into similar system designs. Furthermore, sensitivity studies are used to benchmark the capabilities of the package and investigate solution variations due to the perturbation of operational conditions and regimes. The sensitivity studies performed here are important to capture variation in flow characteristics (e.g., temperature, pressure, mass flow rates) for different design objectives such as the thrust and specific impulse. This work demonstrates that system-level simulations lacking multi-channel capability and proper turbomachinery treatment may yield higher uncertainties in understanding the engine’s response and characteristics to changing various requirements. This is extremely important when screening the design space of such propulsion systems and when transient simulations are required.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2021

Surfactant-Free Synthesis of Three-Dimensional Perovskite Titania-Based Micron-Scale Motifs Used as Catalytic Supports for the Methanol Oxidation Reaction

We synthesized and subsequently rationalized the formation of a series of 3D hierarchical metal oxide spherical motifs. Specifically, we varied the chemical composition within a family of ATiO 3 (wherein “A” = Ca, Sr, and Ba) perovskites, using a two-step, surfactant-free synthesis procedure to generate structures with average diameters of ~3 microns. In terms of demonstrating the practicality of these perovskite materials, we have explored their use as supports for the methanol oxidation reaction (MOR) as a function of their size, morphology, and chemical composition. The MOR activity of our target systems was found to increase with decreasing ionic radius of the “A” site cation, in order of Pt/CaTiO 3 (CTO) > Pt/SrTiO 3 (STO) > Pt/BaTiO 3 (BTO). With respect to morphology, we observed an MOR enhancement of our 3D spherical motifs, as compared with either ultra-small or cubic control samples. Moreover, the Pt/CTO sample yielded not only improved mass and specific activity values but also a greater stability and durability, as compared with both commercial TiO 2 nanoparticle standards and precursor TiO 2 templates.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

The Evolution of Population III and Extremely Metal-poor Binary Stars

Numerical simulations have now shown that Population III (Pop III) stars can form in binaries and small clusters and that these stars can be in close proximity to each other. If so, they could be subject to binary interactions such as mass exchange that could profoundly alter their evolution, ionizing UV and Lyman–Werner photon emission and explosion yields, with important consequences for early cosmological reionization and chemical enrichment. Here we investigate the evolution of Pop III and extremely metal-poor binary stars with the MESA code. We find that interactions ranging from stable mass transfer to common envelope evolution can occur in these binaries for a wide range of mass ratios and initial separations. Mass transfer can nearly double UV photon yields in some of these binaries with respect to their individual stars by extending the life of the companion star, which in turn can enhance early cosmological reionization but also suppress the formation of later generations of primordial stars. Binary interactions can also have large effects on the nucleosynthetic yields of the stars by promoting or removing them into or out of mass ranges for specific SN types. We provide fits to total photon yields for the binaries in our study for use in cosmological simulations.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Performance of Oak Ridge National Laboratory spallation neutron source proton power upgrade cavities and cryomodule production

The Proton Power Upgrade initiative at Oak Ridge National Lab’s Spallation Neutron Source aims to greatly boost the capability of proton beam power. This upgrade involves the integration of seven additional cryomodules, each housing four six-cell high-beta ( β = 0.81 ) superconducting radio frequency cavities. These cavities, manufactured and processed by Research Instruments in Germany, underwent meticulous treatment, including electropolishing as the bulk and final vital step. Upon delivery to Jefferson Lab, a total of 28 cavities for seven cryomodules, along with an additional four cavities for a spare cryomodule, underwent thorough vertical qualification tests, meeting the required specifications. Following cavity tanking and subsequent rf testing, the assembly of eight cryomodules was successfully executed, with all 32 cavities demonstrating compliance with acceptance criteria. The transportation of the cryomodule to SNS for high-power testing in the tunnel yielded exceptional results. Notably, the performance surpassed specifications, in terms of quality factor and accelerating gradient. Published by the American Physical Society 2024

43 PARTICLE ACCELERATORS↗
DOE OSTI2024

High–Performance NiCo 2 O 4 /Graphene Quantum Dots for Asymmetric and Symmetric Supercapacitors with Enhanced Energy Efficiency

For the sustainable growth of future generations, energy storage technologies like supercapacitors and batteries are becoming more and more common. However, reliable and high-performance materials’ design and development is the key for the widespread adoption of batteries and supercapacitors. Quantum dots with fascinating and unusual properties are expected to revolutionize future technologies. However, while the recent discovery of quantum dots honored with a Nobel prize in Chemistry, their benefits for the tenacious problem of energy are not realized yet. In this context, herein, chemical-composition tuning enabled exceptional performance of NiCo 2 O 4 (NCO)/graphene quantum dots (GQDs) is reported, which outperform the existing similar materials, in supercapacitors. A comprehensive study is performed on the synthesis, characterization, and electrochemical performance evaluation of highly functional NCO/GQDs in supercapacitors delivering enhanced energy efficiency. The high-performance, functional NCO/GQDs electrode materials are synthesized by the incorporation of GQDs into NCO. The effect of variable amount of GQDs on the energy performance characteristics of NCO/GQDs in supercapacitors is studied systematically. In-depth structural and chemical bonding analyses using X-ray diffraction (XRD) and Raman spectroscopic studies indicate that all the NCO/GQDs composites crystallize in the spinel cubic phase of NiCo 2 O 4 while graphene integration evident in all the NCO/GQDs. The scanning electron microscopy imaging analysis reveals homogeneously distributed spherical particles with a size distribution of 5–9 nm validating the formation of QDs. The high-resolution transmission electron microscopy analyses reveal that the NCOQDs are anchored on graphene sheets, which provide a high surface area of 42.27 m 2 g –1 and high mesoporosity for the composition of NCO/GQDs-10%. In addition to establishing reliable electrical connection to graphene sheets, the NCOQDs provide reliable 3D-conductive channels for rapid transport throughout the electrode as well as synergistic effects. Chemical-composition tuning, and optimization yields NCO/GQDs-10% to deliver the best specific capacitance of 3940 Fg –1 at 0.5 Ag –1 , where the electrodes retain ≈98% capacitance after 5000 cycles. The NCO/GQD-10%//AC asymmetric supercapacitor device demonstrates outstanding energy density and power density values of 118.04 Wh kg –1 and 798.76 W kg –1 , respectively. The NCO/GQDs-10%//NCO/GQDs-10% symmetric supercapacitor device delivers excellent energy and power density of 24.30 Wh kg –1 and 500 W kg –1 , respectively. These results demonstrate and conclude that NCO/GQDs are exceptional and prospective candidates for developing next-generation high-performance and sustainable energy storage devices.

25 ENERGY STORAGE↗
DOE OSTI2023

Construction of the Bioconjugate Py‐Macrodipa‐PSMA and Its In Vivo Investigations with Large 132/135 La 3+ and Small 47 Sc 3+ Radiometal Ions

To harness radiometals in clinical settings, a chelator forming a stable complex with the metal of interest and targets the desired pathological site is needed. Toward this goal, we previously reported a unique set of chelators that can stably bind to both large and small metal ions, via a conformational switch. Within this chelator class, py-macrodipa is particularly promising based on its ability to stably bind several medicinally valuable radiometals including large 132/135 La 3+ , 213 Bi 3+ , and small 44 Sc 3+ . Here, in this study, we report a 10-step organic synthesis of its bifunctional analogue py-macrodipa-NCS, which contains an amine-reactive −NCS group that is amenable for bioconjugation reactions to targeting vectors. The hydrolytic stability of py-macordipa-NCS was assessed, revealing a half-life of 6.0 d in pH 9.0 aqueous buffer. This bifunctional chelator was then conjugated to a prostate-specific membrane antigen (PSMA)-binding moiety, yielding the bioconjugate py-macrodipa-PSMA, which was subsequently radiolabeled with large 132/135 La 3+ and small 47 Sc 3+ , revealing efficient and quantitative complex formation. The resulting radiocomplexes were injected into mice bearing both PSMA-expressing and PSMA-non-expressing tumor xenografts to determine their biodistribution patterns, revealing delivery of both 132/135 La 3+ and 47 Sc 3+ to PSMA+ tumor sites. However, partial radiometal dissociation was observed, suggesting that py-macrodipa-PSMA needs further structural optimization.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Design optimization of integrated cooling inserts in modular Fischer-Tropsch reactors

Sustainable production of liquid fuels and feedstocks from atmospheric CO 2 through carbon recycling technologies is necessary to broaden decarbonization efforts and further reduce global emissions. Fischer–Tropsch (FT) reactors can address this challenge by providing storable, high-value liquid hydrocarbon fuels and feedstocks from syngas generated through reductive CO 2 utilization. FT technology, however, is most cost effective at large-scale, fixed-site plants and does not effectively address the smaller, globally distributed CO 2 point sources. Alternatively, smaller, modular reactors can be composed together to the specific scale of the emission source, yielding a flexible solution that enables more widespread deployment. In these modular reactors, thermal management using a finned cooling insert embedded within the catalyst matrix is critical to maintaining the performance and viability. Thus, in this work, topology optimization is used to determine the cooling insert geometry that maximizes reactor productivity while preventing auto-thermal runaway. Optimal designs are generated for varying number of constituent fins and over a range of maximum operating temperatures. Constraints including minimum feature length-scales and prescribed cooling insert material are imposed on the designs to enhance manufacturability. The impact of design features such as insert tapering and increased length scale hierarchy is automatically revealed by the systematic design framework employed. Here, this approach thus generates novel optimal geometries while automating, accelerating, and enhancing the design process compared to traditional heuristic approaches for cooling insert design in modular FT reactors.

30 DIRECT ENERGY CONVERSION↗
DOE OSTI2020

Production of mechanically-generated 316L stainless steel feedstock and its performance in directed energy deposition processing as compared to gas-atomized powder

The objective of this work is to study the feasibility of mechanically-generated feedstock for use in directed energy deposition (DED) processing. Mechanically-generated powder was created by machining 316L stainless steel bar stock followed by comminution of the resulting chips through oscillation ball milling. This methodology's production yield and processing time for the specifications of a commercially available DED system are presented along with resulting powder morphology. Performance of the mechanically-generated feedstock was compared to gas-atomized powder and evaluated based on the following figures of merit: flowability, printed part height, printed part density, and chemical compositional stability throughout processing. Mechanically-generated feedstock was created to meet deposition system requirements. Compared with gas-atomized powder, mechanically-generated powder did not flow as well through the powder-delivery system. Parts printed from mechanically-generated feedstock were generally taller than their counterparts from gas-atomized feedstock, but their densities were less predictable. As a result, chemical composition of prints using both feedstocks was within standard nominal compositions for 316L stainless steel.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Estimating the impact of tariff-driven behind-the-meter storage operation on distribution grid investments

Increasing growth of distributed solar photovoltaics (PV) and electric vehicles (EV) can strain local distribution networks and require costly upgrades. Distributed battery storage, often deployed alongside PV, can be used to mitigate those costs, depending on how batteries are operated. This study evaluates the potential deferral value of distributed battery storage across a range of tariff structures, focusing on the rate structures most commonly available to residential customers today and related variants. Deferrals are evaluated with a least-cost distribution grid expansion optimization model to identify requirements on line reconductoring, transformer upgrades, and voltage regulator installations under each tariff. Results show that TOU rates and net billing tariffs can yield meaningful deferral value, depending on specific tariff structure features. Under the best performing tariff structure tested, storage produced a median annualized deferral value of $7.18 per kW of storage capacity ( kW S ) across all feeders in the sample, though deferral values were considerably larger for feeders with peak loads that coincide with utility system peak, i.e., timing of TOU peak period. In contrast, under an unrestricted TOU design with no restrictions on grid charging or discharging, the median deferral value was $0/ kW S illustrating the critical importance of tariff structure details.

Rodriguez-Garcia, Luis↗