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DOE OSTI2024

Navigating phase diagram complexity to guide robotic inorganic materials synthesis

Abstract Efficient synthesis recipes are needed to streamline the manufacturing of complex materials and to accelerate the realization of theoretically predicted materials. Often, the solid-state synthesis of multicomponent oxides is impeded by undesired by-product phases, which can kinetically trap reactions in an incomplete non-equilibrium state. Here we report a thermodynamic strategy to navigate high-dimensional phase diagrams in search of precursors that circumvent low-energy, competing by-products, while maximizing the reaction energy to drive fast phase transformation kinetics. Using a robotic inorganic materials synthesis laboratory, we perform a large-scale experimental validation of our precursor selection principles. For a set of 35 target quaternary oxides, with chemistries representative of intercalation battery cathodes and solid-state electrolytes, our robot performs 224 reactions spanning 27 elements with 28 unique precursors, operated by 1 human experimentalist. Our predicted precursors frequently yield target materials with higher phase purity than traditional precursors. Robotic laboratories offer an exciting platform for data-driven experimental synthesis science, from which we can develop fundamental insights to guide both human and robotic chemists.

Chen, Jiadong (ORCID:0009000476038838)↗

DOE OSTI2025

Treatment of antibiotic-manufacturing wastewater enriches for Aeromonas veronii, a zoonotic antibiotic-resistant emerging pathogen

Antibiotic-manufacturing wastewater treatment plants primarily target chemical pollutants, but their processes may select for antibiotic-resistant pathogens and antibiotic resistance genes. Leveraging the combined strengths of deep metagenomic sequencing, 16S rRNA gene sequencing, quantitative polymerase chain reaction, and bacterial culturing, we investigated bacterial communities and antibiotic resistomes across eleven treatment units in a full-scale antibiotic-manufacturing wastewater treatment plant processing wastewater from a β-lactam manufacturing facility. Both bacterial communities and antibiotic resistance gene compositions varied across the treatment units, but were associated. Certain antibiotic resistance gene persisted through treatment, either carried by identical bacterial species, or linked to mobile genetic elements in different species. Despite the satisfactory performance in chemical removal, this plant continuously enriched zoonotic antibiotic-resistant Aeromonas veronii (an emerging pathogen responsible for substantial economic losses in aquaculture and human health) from influent to effluent, probably due to prolonged β-lactam selection pressure and aquatic nature of A. veronii. This enrichment resulted in a significantly higher abundance of A. veronii than other aquatic samples worldwide. Furthermore, the closest evolutionary relative to the retrieved A. veronii was an isolate obtained from the stool of a local diarrhea patient. These findings highlighted a substantial public health risk posed by antibiotic-manufacturing wastewater treatment, underlining its potential role in enriching and disseminating zoonotic antibiotic-resistant pathogens. Beyond chemical monitoring, enhanced surveillance of antibiotic-resistant pathogens and antibiotic resistance genes is needed in effluent discharge standard for antibiotic-manufacturing wastewater treatment plants.

Wang, Xingshuo↗

DOE OSTI2024

Controlling topology through targeted composite symmetry manipulation in magnetic systems

The possibility of selecting magnetic space groups by orienting the magnetization direction or tuning magnetic orders offers a vast playground for engineering symmetry-protected topological phases in magnetic materials. In this work, we study how selective tuning of symmetry and magnetism can influence and control the resulting topology in a two-dimensional magnetic system, and we illustrate such a procedure in the ferromagnetic monolayer MnPSe 3 . Density functional theory calculations reveal a symmetry-protected accidental semimetallic (SM) phase for out-of-plane magnetization, which becomes an insulator when the magnetization is tilted in-plane, reaching band-gap values close to 100 meV. We identify an order-2 composite antiunitary symmetry and threefold rotational symmetry that induce the band crossing, and we classify the possible topological phases using symmetry analysis, which we support with tight-binding and k · p models. Breaking of inversion symmetry opens a gap in the SM phase, giving rise to a Chern insulator. We demonstrate this explicitly in the isostructural Janus compound Mn 2 ⁢P 2 ⁢S 3 ⁢Se 3 , which naturally exhibits Rashba spin-orbit coupling that breaks inversion symmetry. Our results map out the phase space of topological properties of ferromagnetic transition-metal phosphorus trichalcogenides, and they demonstrate the potential of the magnetization-dependent metal-to-insulator transition as a spin switch in integrated two-dimensional electronics.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2022

Connecting Material Properties and Redox Flow Cell Cycling Performance through Zero-Dimensional Models

Improvements in redox flow battery (RFB) performance and durability can be achieved through the development of new active materials, electrolytes, and membranes. While a rich design space exists for emerging materials, complex tradeoffs challenge the articulation of unambiguous target criteria, as the relationships between component selection and cycling performance are multifaceted. Here, we derive zero-dimensional, analytical expressions for mass balances and cell voltages under galvanostatic cycling, enabling direct connections between material/electrolyte properties, cell operating conditions, and resulting performance metrics (e.g., energy efficiency, capacity fade). To demonstrate the utility of this modeling framework, we highlight several considerations for RFB design, including upper bound estimation, active species decay, and membrane/separator conductivity-selectivity tradeoffs. Furthermore, we also discuss modalities for extending this framework to incorporate kinetic losses, distributed ohmic losses, and multiple spatial domains. Importantly, because the mass balances are solved analytically, hundreds of cycles can be simulated in seconds, potentially facilitating detailed parametric sweeps, system optimization, and parameter estimation from cycling experiments. More broadly, this approach provides a means for assessing the impact of cell components that simultaneously influence multiple performance-defining processes, aiding in the elucidation of key descriptors and the identification of favorable materials combinations for specific applications.

25 ENERGY STORAGE↗

DOE OSTI2021

A combined biological and chemical flue gas utilization system towards carbon dioxide capture from coal-fired power plants (Final Report)

Photosynthetic algal cultivation has been intensively studied for CO 2 capture and utilization for several decades. The footprint for using algae to capture CO 2 emitted from carbon-intensive industrial processes (power plants, cement plants, and fermentation processes) is extremely large, which creates serious technical and economic hurdles that must be cleared if algal technologies are to be commercially implemented. Fortunately, algal biomass is rich in proteins, carbohydrates, and lipids, providing a good chemical source for organic absorbents and other value-added chemical feedstocks. In particular, amino acids from algal protein can be used to generate amino acid salt solutions that have been proven to be effective for capturing CO 2 . In order to take advantage of both algal cultivation and biomass utilization, the goal of the proposed project is to develop a combined biological and chemical system for coal-fired power plants for sequestering CO 2 in biological absorbents and generating value-added products. This approach significantly reduces the land and energy footprint of CO 2 capture, and minimizes capital and operational expenses. Three specific objectives are targeted: 1) optimizing the growth of the selected algal strain to maximize biomass accumulation from the coal-fired flue gas; 2) developing a cascade biomass utilization to produce amino acid absorbents, polyurethanes, biodiesel, and methane; and 3) conducting techno-economic analysis (TEA) and life cycle assessment (LCA) of the proposed process. Three key technical outcomes were achieved: (1) With the selected robust algal strain and unique photobioreactor design, long-term culture stability can be extended, and algal biomass productivity reached 0.5 g dry biomass/L/day year-round at a biomass concentration of 1.2 g/L in the pilot photobioreactor; (2) The biomass utilization process led to complete utilization of the algal biomass to produce amino acid salt absorbent, polyurethanes, and methane; and (3) The combined biological and chemical flue gas utilization process concluded a technically and economically feasible commercial-scale system that completely captures CO 2 in coal-fired flue gas with greatly reduced energy consumption.

01 COAL, LIGNITE, AND PEAT↗

DOE OSTI2024

MxRAM (Final Report)

Sandia National Labs will provide Technical Assistance and consulting to Requester on a series of Requester’s test structures and devices to characterize and aid in the determination of optimal fabrication parameters via fabrication of functional test structures and cells. Working with previously established processes and test die modules, Sandia will construct a series of test chips with varying materials properties to allow the electrical characterization and component testing of Requester’s test structures and devices. Material variations will be selected for optimization of yield and desired target operation parameters. A deliverable in the form of a report will be written. Sandia intends to deliver testable die to the Requester.

36 MATERIALS SCIENCE↗

DOE OSTI2026

First Search for Dark Sector e+e- Explanations of the MiniBooNE Anomaly at MicroBooNE

The MiniBooNE anomaly has puzzled the neutrino physics community for over two decades. MicroBooNE has previously searched for anomalous electron and photon excesses as potential explanations but the mystery persists. In this poster, we present the first direct test of dark sector models in which dark neutrinos scatter, then decay into e+e− pairs and missing energy, mimicking the MiniBooNE signal. These models have recently emerged as compelling candidates that evade existing constraints. Using 6.87×1020 protons-on-target in the Booster Neutrino Beam, we select forward-going, coherently produced e+e− events in the MicroBooNE detector. We observe 95 events against a constrained background prediction of 69.7±17.3. We set the world's first direct limits on this class of dark sector models, excluding at 95% CL the majority of parameter space viable as a solution to the MiniBooNE anomaly.

Basque, Vincent Marc [Edinburgh U.] (ORCID:0000000↗

DOE OSTI2021

Pathways and Mechanism of Caffeine Binding to Human Adenosine A 2A Receptor

Caffeine (CFF) is a common antagonist to the four subtypes of adenosine G-protein-coupled receptors (GPCRs), which are critical drug targets for treating heart failure, cancer, and neurological diseases. However, the pathways and mechanism of CFF binding to the target receptors remain unclear. In this study, we have performed all-atom-enhanced sampling simulations using a robust Gaussian-accelerated molecular dynamics (GaMD) method to elucidate the binding mechanism of CFF to human adenosine A 2A receptor (A 2A AR). Multiple 500–1,000 ns GaMD simulations captured both binding and dissociation of CFF in the A 2A AR. The GaMD-predicted binding poses of CFF were highly consistent with the x-ray crystal conformations with a characteristic hydrogen bond formed between CFF and residue N6.55 in the receptor. In addition, a low-energy intermediate binding conformation was revealed for CFF at the receptor extracellular mouth between ECL2 and TM1. While the ligand-binding pathways of the A 2A AR were found similar to those of other class A GPCRs identified from previous studies, the ECL2 with high sequence divergence serves as an attractive target site for designing allosteric modulators as selective drugs of the A 2A AR.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2026

Measurement of the $\bar ν_μ-$Hydrogen Charged-Current Quasi-Elastic Cross Section using the NOvA Near Detector

We report a measurement of the total cross section for muon antineutrino charged-current quasi-elastic scattering on hydrogen, $\bar ν_μ{\rm H} \to μ^+ n$, in the NOvA near detector using a $1.2\times10^{21}$ proton-on-target exposure in the NuMI beam. A selection based on topological and kinematic constraints yields 35,509 signal events in the hydrogen-rich ($10.8\%$) detector, providing the highest statistics of (anti)neutrino--hydrogen interactions measured to date. Backgrounds from (anti)neutrino interactions on heavier nuclei are constrained using dedicated data control samples, significantly reducing the related systematic uncertainties. We obtain a value $σ(\bar ν_μ{\rm H} \to μ^+ n) = 0.538 \pm 0.009 ({\rm stat}) \pm 0.010 ({\rm syst}) \pm0.055 ({\rm flux}) \times 10^{-38}$ cm$^2$ for the total cross section at an average energy of 1.9 GeV, the most precise total cross-section measurement of this process to date. The combined statistical and non-flux systematic uncertainty is more than four times smaller than the flux uncertainty, allowing a future use of this measurement to constrain the absolute $\bar ν_μ$ flux.

Abubakar, S. [Erciyes U.]↗

DOE OSTI2026

Measurement of the $\bar ν_μ-$Hydrogen Charged-Current Quasi-Elastic Cross Section using the NOvA Near Detector

Abubakar, S. [Erciyes U.]↗

DOE OSTI2022

EXPANSE: A time-of-flight EXPanded Angle Neutron Spin Echo spectrometer at the Second Target Station of the Spallation Neutron Source

EXPANSE, an EXPanded Angle Neutron Spin Echo instrument, has been proposed and selected as one of the first suite of instruments to be built at the Second Target Station of the Spallation Neutron Source at the Oak Ridge National Laboratory. This instrument is designed to address scientific problems that involve high-energy resolution (neV– μeV) of dynamic processes in a wide range of materials. The wide-angle detector banks of EXPANSE provide coverage of nearly two orders of magnitude in scattering wavenumbers, and the wide wavelength band affords approximately four orders of magnitude in Fourier times. This instrument will offer unique capabilities that are not available in the currently existing neutron scattering instruments in the United States. Specifically, EXPANSE will enable direct measurements of slow dynamics in the time domain over wide Q-ranges simultaneously and will also enable time-resolved spectroscopic studies. The instrument is expected to contribute to a diverse range of science areas, including soft matter, polymers, biological materials, liquids and glasses, energy materials, unconventional magnets, and quantum materials.

47 OTHER INSTRUMENTATION↗

DOE OSTI2021

Using continuous directed evolution to improve enzymes for plant applications

Continuous directed evolution of enzymes and other proteins in microbial hosts is capable of outperforming classical directed evolution by executing hypermutation and selection concurrently in vivo, at scale, with minimal manual input. Provided that a target enzyme’s activity can be coupled to growth of the host cells, the activity can be improved simply by selecting for growth. Like all directed evolution, the continuous version requires no prior mechanistic knowledge of the target. Continuous directed evolution is thus a powerful way to modify plant or non-plant enzymes for use in plant metabolic research and engineering. Here, we first describe the basic features of the yeast (Saccharomyces cerevisiae) OrthoRep system for continuous directed evolution and compare it briefly with other systems. We then give a step-by-step account of three ways in which OrthoRep can be deployed to evolve primary metabolic enzymes, using a THI4 thiazole synthase as an example and illustrating the mutational outcomes obtained. We close by outlining applications of OrthoRep that serve growing demands (i) to change the characteristics of plant enzymes destined for return to plants, and (ii) to adapt (“plantize”) enzymes from prokaryotes—especially exotic prokaryotes—to function well in mild, plant-like conditions.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2022

A New Infrared Criterion for Selecting Active Galactic Nuclei to Lower Luminosities

We present a spectroscopic and photometric analysis of a sample of 416,288 galaxies from the Sloan Digital Sky Survey (SDSS) matched to mid-infrared (mid-IR) data from the Wide-field Infrared Survey Explorer (WISE). By using a new spectroscopic fitting package, GELATO (Galaxy/AGN Emission Line Analysis TOol), we are able to retrieve emission line fluxes and uncertainties for SDSS spectra and robustly determine the presence of broad lines and outflowing components, enabling us to investigate WISE color space as a function of optical spectroscopic properties. In addition, we pursue spectral energy distribution template fitting to assess the relative active galactic nucleus (AGN) contribution and nuclear obscuration to compare to existing mid-IR selection criteria with WISE. We present a selection criterion in mid-IR color space to select AGNs with an ~80% accuracy and a completeness of ~16%. This is the first mid-IR color selection defined by solely using the distribution of Type I and Type II optical spectroscopic AGNs in WISE mid-IR color space. Our selection is an improvement of ~50% in the completeness of targeting spectroscopic AGNs with WISE down to an SDSS r < 17.77 mag. In addition, our new criterion targets a less-luminous population of AGNs, with on average lower [O ιιι] luminosities by~30% ( > 0.1 dex) compared to typical WISE color–color selections. With upcoming large photometric surveys without corresponding spectroscopy, our method presents a way to select larger populations of AGNs at lower AGN luminosities and higher nuclear obscuration levels than traditional mid-IR color selections.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2021

Rapid Cis–Trans Coevolution Driven by a Novel Gene Retroposed from a Eukaryotic Conserved CCR4–NOT Component in Drosophila

Young, or newly evolved, genes arise ubiquitously across the tree of life, and they can rapidly acquire novel functions that influence a diverse array of biological processes. Previous work identified a young regulatory duplicate gene in Drosophila, Zeus that unexpectedly diverged rapidly from its parent, Caf40, an extremely conserved component in the CCR4–NOT machinery in post-transcriptional and post-translational regulation of eukaryotic cells, and took on roles in the male reproductive system. This neofunctionalization was accompanied by differential binding of the Zeus protein to loci throughout the Drosophila melanogaster genome. However, the way in which new DNA-binding proteins acquire and coevolve with their targets in the genome is not understood. Here, by comparing Zeus ChIP-Seq data from D. melanogaster and D. simulans to the ancestral Caf40 binding events from D. yakuba, a species that diverged before the duplication event, we found a dynamic pattern in which Zeus binding rapidly coevolved with a previously unknown DNA motif, which we term Caf40 and Zeus-Associated Motif (CAZAM), under the influence of positive selection. Interestingly, while both copies of Zeus acquired targets at male-biased and testis-specific genes, D. melanogaster and D. simulans proteins have specialized binding on different chromosomes, a pattern echoed in the evolution of the associated motif. Using CRISPR-Cas9-mediated gene knockout of Zeus and RNA-Seq, we found that Zeus regulated the expression of 661 differentially expressed genes (DEGs). Our results suggest that the evolution of young regulatory genes can be coupled to substantial rewiring of the transcriptional networks into which they integrate, even over short evolutionary timescales. Our results thus uncover dynamic genome-wide evolutionary processes associated with new genes.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2025

Site-specific surface reactivity on SnO 2 : Evaluating selective atomic layer deposition processes

Area selective atomic layer deposition (AS-ALD) is a bottom-up synthesis approach with potential for deposition with molecular level precision. Here, the site-specific hydration of metal oxide substrates, combined with surface H 2 O-selective ALD processes, provides a potentially powerful path to targeted synthesis. Density functional theory (DFT) calculations are used to predict the thermodynamics of ALD precursor reactivity and hydration for (001), (101), (110), and (100) rutile SnO 2 facets as a function of temperature. Trimethylaluminum (TMA) and dimethyl aluminum isopropoxide (DMAI) dimers are predicted to react with both dehydrated and hydrated SnO 2 (001), (101), and (110) facets at ALD-relevant temperatures, while the SnO 2 (100) facet is predicted to be uniquely unreactive with TMA and DMAI monomers as well as dehydrate near 177 °C making this facet more amenable to targeted ALD. In situ ellipsometric studies of Al 2 O 3 ALD on polycrystalline SnO 2 at 150 °C are consistent with the computational predictions of rapid and unselective nucleation, in stark contrast to inhibited and selective ALD on isostructural rutile TiO 2 .

Atomic Layer Deposition↗

DOE OSTI2026

Discovery of BBO-11818, a Potent and Selective Noncovalent Inhibitor of (ON) and (OFF) KRAS with Activity against Multiple Oncogenic Mutants

Although KRAS G12C -specific inhibitors have been introduced, no approved targeted therapies exist for other clinically significant KRAS mutants, including KRAS G12D and KRAS G12V . We discovered BBO-11818, a potent, selective, orally bioavailable noncovalent pan-KRAS inhibitor capable of targeting multiple KRAS mutants in both the inactive GDP-bound (OFF) and active GTP-bound (ON) states. BBO-11818 binds in the Switch-II/Helix 3 pocket, inducing conformational changes incompatible with effector binding, and demonstrates high-affinity binding to mutant KRAS with strong selectivity over NRAS and HRAS. BBO-11818 potently inhibited MAPK signaling and cellular viability specifically in KRAS-driven lines and produced tumor regressions in KRAS-mutant xenograft models. Combination studies with anti–PD-1, anti-EGFR antibodies, and a RAS:PI3Kα breaker compound showed enhanced efficacy. BBO-11818 has entered phase I clinical trials for patients with various KRAS mutations in colorectal, pancreatic, and lung cancers (NCT06917079).

Stahlhut, Carlos [BridgeBio Oncology Therapeutics,↗

DOE OSTI2023

Baseline Hypothetical Facility for the Production of 131 I, 99 Mo, and 133 Xe from HALEU Fission Targets

The report describes the development of a hypothetical facility to produce the pharmaceutical radioisotope 131 I at an amount of 60 curies per week via the fission of a High Assay Low Enriched Uranium (HALEU) target, along with the chemical and physical processes and equipment needed to separate the 131 I and co-produced 99 Mo and 133 Xe. The hypothetical design was carried out using a 10 MWt research reactor. The irradiation calculation determined that three HALEU targets with aluminum cladding can be used to produce 60 Ci/week of 131 I, 750 Ci/week of 99 Mo and 560 Ci/week of 133 Xe. The process selected for the baseline design uses caustic dissolution of the target material with ion exchange processes to separate and purify the iodine and molybdenum. The xenon is processed using a cryogenic carbon bed separation process. Target processing occurs in seven shielded hot cells with a total footprint of 16m 2 and waste management occurs in an eight hot cell with a 2.5 m 2 footprint. Waste generated from the processing of the three targets per week would generate less than 4 shielded drums of waste annually. These hot cells would need varying levels of shielding due to the amount of fission products being handled in the unit. Hot cell facilities also require support services including QA/QC, health physics, administrative staff, operator changing room, radiological buffer areas, and waste storage. The overall facility would require a footprint of 1050 m 2 with 20.25 m 2 of shielded hot cells.

62 RADIOLOGY AND NUCLEAR MEDICINE↗

DOE OSTI2021

An Optical Overview of Blazars with LAMOST. I. Hunting Changing-look Blazars and New Redshift Estimates

The extragalactic γ-rays sky observed by the Fermi Large Area Telescope (LAT) is dominated by blazars. In the fourth release of the Fermi LAT Point Source Catalog (4FGL) are sources showing a multifrequency behavior similar to that of blazars but lacking an optical spectroscopic confirmation of their nature, known as blazar candidates of uncertain type (BCUs). We aim at confirming the blazar nature of BCUs and test if new optical spectroscopic observations can reveal spectral features, allowing us to get a redshift estimate for known BL Lac objects. We also aim to search for and discover changing-look blazars (i.e., blazars that show a different classification at different epochs). We carry out an extensive search for optical spectra available in the Large Sky Area Multi-object Fibre Spectroscopic Telescope (LAMOST) Data Release 5 (DR5) archive. We select sources out of the 4FGL catalog, the list of targets from our follow-up spectroscopic campaign of unidentified or unassociated γ-ray sources, and the multifrequency catalog of blazars: the Roma-BZCAT. We select a total of 392 spectra. We also compare some of the LAMOST spectra with those available in the literature. We classify 20 BCUs confirming their blazar-like nature. Then we obtain 15 new redshift estimates for known blazars. We discover 26 transitional (i.e., changing-look) blazars that changed their classification. Finally, we are able to confirm the blazar-like nature of six BL Lac candidates. All remaining sources analyzed agree with previous classifications. BL Lac objects are certainly the most elusive type of blazars in the γ-ray extragalactic sky.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗