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At least 433 records · Page 24

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DOE OSTI2021

Study of detached plasma profile in the divertor simulation experimental module of tandem mirror GAMMA 10/PDX

A divertor simulation experimental module (D-module) in the tandem mirror GAMMA 10/PDX was used for the study of plasma detachment. In previous studies, it was difficult to measure far-upstream plasma parameters in the D-module, and only electrostatic probes on the target plate were used to perform electron temperature and density measurements. Furthermore, to study the detached plasma structure, a Thomson scattering (TS) system and a microwave interferometer system have been installed to measure the inside plasma parameters of the D-module, and a movable electrostatic probe has been placed at the inlet of the D-module to measure the inlet plasma density and temperature. The TS system in the central cell observed the electron temperature and density of the core plasma simultaneously. These measurements revealed the entire density and temperature structure from the core plasma to the divertor plate. The line average electron density measured by the microwave interferometer showed a rollover behavior during detachment. The results indicated that the ionization region was located around the center of the D-module, and it appears to move upstream along the axis.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2023

A bromodomain-independent mechanism of gene regulation by the BET inhibitor JQ1: direct activation of nuclear receptor PXR

Abstract Bromodomain and extraterminal (BET) proteins are extensively studied in multiple pathologies, including cancer. BET proteins modulate transcription of various genes, including those synonymous with cancer, such as MYC. Thus, BET inhibitors are a major area of drug development efforts. (+)-JQ1 (JQ1) is the prototype inhibitor and is a common tool to probe BET functions. While showing therapeutic promise, JQ1 is not clinically usable, partly due to metabolic instability. Here, we show that JQ1 and the BET-inactive (−)-JQ1 are agonists of pregnane X receptor (PXR), a nuclear receptor that transcriptionally regulates genes encoding drug-metabolizing enzymes such as CYP3A4, which was previously shown to oxidize JQ1. A PXR-JQ1 co-crystal structure identified JQ1′s tert-butyl moiety as a PXR anchor and explains binding by (−)-JQ1. Analogs differing at the tert-butyl lost PXR binding, validating our structural findings. Evaluation in liver cell models revealed both PXR-dependent and PXR-independent modulation of CYP3A4 expression by BET inhibitors. We have characterized a non-BET JQ1 target, a mechanism of physiological JQ1 instability, a biological function of (−)-JQ1, and BET-dependent transcriptional regulation of drug metabolism genes.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2021

Breast-Specific Molecular Clocks Comprised of ELF5 Expression and Promoter Methylation Identify Individuals Susceptible to Cancer Initiation

A robust breast cancer prevention strategy requires risk assessment biomarkers for early detection. We show that expression of ELF5, a transcription factor critical for normal mammary development, is downregulated in mammary luminal epithelia with age. DNA methylation of the ELF5 promoter is negatively correlated with expression in an age-dependent manner. Both ELF5 methylation and gene expression were used to build biological clocks to estimate chronological ages of mammary epithelia. ELF5 clock-based estimates of biological age in luminal epithelia from average-risk women were within three years of chronological age. Biological ages of breast epithelia from BRCA1 or BRCA2 mutation carriers, who were high risk for developing breast cancer, suggested they were accelerated by two decades relative to chronological age. The ELF5 DNA methylation clock had better performance at predicting biological age in luminal epithelial cells as compared with two other epigenetic clocks based on whole tissues. We propose that the changes in ELF5 expression or ELF5-proximal DNA methylation in luminal epithelia are emergent properties of at-risk breast tissue and constitute breast-specific biological clocks.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2026

Solvent–Diluent Engineering of Normal-Concentration Organosulfur Electrolytes for High-Voltage Lithium-Ion Batteries

Enabling high‑voltage batteries depends critically on rational electrolyte design. Conventional carbonate electrolytes with LiPF 6 suffer from insufficient oxidative stability, motivating the use of lithium bis(fluorosulfonyl)imide (LiFSI) for its superior high‑temperature and high‑voltage performance. However, LiFSI is relatively costly, and its electrolytes often require high concentrations to suppress aluminum current collector corrosion in cathode architectures and to adequately passivate electrode interfaces. Here, a low‑concentration LiFSI electrolyte is realized by combining a high‑voltage organosulfur solvent, ethyl methyl sulfone (EMS), with a non‑solvating fluorinated diluent, fluorobenzene (FB). Extended cycling of LiNi 0.8 Mn 0.1 Co 0.1 O 2 (NMC811) full cells to 4.5 V reveals substantial long‑term performance advantages over conventional carbonate electrolytes. Comparison with a popular cyclic sulfone, tetramethylene sulfone (TMS), shows that ring‑containing structures such as TMS strongly influence passivation behavior, ultimately limiting performance and narrowing the viable operating window. Overall, EMS is identified as a uniquely stable solvent for LiFSI‑based electrolytes operating at moderately high voltages.

Dato, Michael A. [Argonne National Laboratory (ANL↗

DOE OSTI2026

HydroGEN Consortium: Advancements in Hydrogen Production

HydroGEN Energy Materials Network (EMN) is an U.S. Department of Energy (DOE) EERE Hydrogen and Fuel Cell Technologies Office (HFTO)-funded consortium that aims to accelerate the discovery and development of advanced water splitting materials (AWSM) for clean, low-cost hydrogen production. Materials innovations are key to enhancing performance, durability, and cost of hydrogen generation technologies. HydroGEN is focused on low technology readiness level AWS technologies, including low- (alkaline exchanged membrane electrolysis) and high-temperature electrolysis (proton-conducting solid oxide electrolysis), photoelectrochecmical (PEC) and thermochemical (TCH) water splitting. The AWS technologies in this consortium study proton conduction in solid oxide electrolysis and hydroxide conduction in polymer electrolysis, and proton transport in photoelectrochemical water splitting. This presentation will provide an overview of the HydroGEN EMN and technical highlights of a few lab-led and DOE-awarded "seedling" R&D projects. HydroGEN continues to grow its community of industry, university, and national laboratories, forming a national innovation ecosystem focused on renewable hydrogen production.

08 HYDROGEN↗

DOE OSTI2026

HydroGEN Consortium

08 HYDROGEN↗

DOE OSTI2020

In vitro prototyping and rapid optimization of biosynthetic enzymes for cell design

The design and optimization of biosynthetic pathways for industrially relevant, non-model organisms is challenging due to transformation idiosyncrasies, reduced numbers of validated genetic parts and a lack of high-throughput workflows. Here we describe a platform for in vitro prototyping and rapid optimization of biosynthetic enzymes (iPROBE) to accelerate this process. In iPROBE, cell lysates are enriched with biosynthetic enzymes by cell-free protein synthesis and then metabolic pathways are assembled in a mix-and-match fashion to assess pathway performance. We demonstrate iPROBE by screening 54 different cell-free pathways for 3-hydroxybutyrate production and optimizing a six-step butanol pathway across 205 permutations using data-driven design. Observing a strong correlation (r = 0.79) between cell-free and cellular performance, we then scaled up our highest-performing pathway, which improved in vivo 3-HB production in Clostridium by 20-fold to 14.63 ± 0.48 g l -1 . Finally, we expect iPROBE to accelerate design–build–test cycles for industrial biotechnology.

36 MATERIALS SCIENCE↗

DOE OSTI2026

Photophysical Properties and Phase Behavior of Ultrawide Photovoltaic Bandgap Cesium–Lead-Based Triple Halide Perovskites

Metal halide perovskite films in the top cell of triple-junction tandems require bandgaps around 2.0 eV to achieve current matching, assuming that the middle absorbing layer is the commonly used FAPbI 3 composition and the bottom cell has a bandgap around 1.1 eV. Unfortunately, mixed organic/inorganic metal halide perovskites that have the necessary Br content to reach a bandgap of 2.0 eV segregate into iodine-rich and bromine-rich phases under illumination, limiting their obtainable voltage. Previous reports have shown improved photostability using either Cs-based inorganic compositions or Cl incorporation on the X-site. Here, we investigate the inorganic triple halide compositional space CsPb(I 1–x–y Br y Cl x ) 3 where bandgaps near 2.0 eV are expected based on the knowledge that CsPbI2Br has a bandgap of 1.90 eV. Incorporation of Cl occurs readily for x ≤ 0.07–0.10 within perovskites with a Br content of 0.3 ≤ y ≤ 0.42. When x >0.1, X-ray diffraction and photoluminescence (PL) measurements indicate that multiple compositional phases form. We hypothesize that the variable sizes of the three halide ions are not supported within the rigid Cs lattice, resulting in the formation of multiple compositional phases. The photoluminescence quantum yield of the single-phase compositional space–CsPb(I 1–x–y Br y Cl x ) 3 where x ≤ 0.07was typically 0.001–0.004%, most likely as a result of a high defect density, including mobile iodine species. PL light-soaking measurements of many perovskite compositions with bandgaps in the range of 1.89–2.05 eV demonstrate that phase segregation occurs when initial bandgaps are above 1.95 eV regardless of halide content: indicating further iodide oxidation and corresponding migration under illumination. The conclusion is that further compositional or additive engineering is necessary for the development of inorganic triple halide compositions that accomplish the elusive goal of fabricating high-quality and photostable 2.0 eV films for use in multijunction tandems.

Electrical conductivity↗

DOE OSTI2022

Coupled Monte Carlo and thermal-fluid modeling of high temperature gas reactors using Cardinal

Cardinal is an open-source application that couples OpenMC Monte Carlo transport and NekRS computa-tional fluid dynamics to the Multiphysics Object-Oriented Simulation Environment (MOOSE), closing neutronics and thermal-fluid gaps in conducting high-resolution multiscale and multiphysics analyses of nuclear systems. Here, we provide an introduction to Cardinal's software design, data mapping, and multi -physics coupling strategy to highlight our approach to overcoming common challenges in multiphysics simulation. We then describe an application of Cardinal to prismatic High Temperature Gas Reactors (HTGRs) with various combinations of NekRS, OpenMC, BISON, and THM. A high-resolution coupling of NekRS, OpenMC, and BISON provides a reference solution at the unit cell level and shows excellent agree-ment with a lower-resolution coupling of THM, OpenMC, and BISON. A full core coupling of THM, OpenMC, and BISON resolving the three-dimensional conjugate heat transfer and sub-pin power distri-bution then provides detailed predictions of HTGR temperatures and the fission distribution.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

DOE OSTI2020

Tuning the structural and antiferromagnetic phase transitions in UCr 2 Si 2 : Hydrostatic pressure and chemical substitution

Structural phase transitions in $\textit{f}$-electron materials have attracted sustained attention both for practical and basic science reasons, including the fact that they offer an environment to directly investigate relationships between structure and the $\textit{f}$-state. Here we present results for UCr 2 Si 2 , where structural (tetragonal → monoclinic) and antiferromagnetic phase transitions are seen at $T_S$ = 205 K and $T_N$ = 25 K, respectively. We also provide evidence for an additional second-order phase transition at $T_X$ = 280 K. We show that $T_X$, $T_S$, and $T_N$ respond in distinct ways to the application of hydrostatic pressure and Cr → Ru chemical substitution. In particular, hydrostatic compression increases the structural ordering temperature, eventually causes it to merge with $T_X$, and destroys the antiferromagnetism. In contrast, chemical substitution in the series UCr 2– x Ru x Si 2 suppresses both $T_S$ and $T_N$, causing them to approach zero temperature near $\textit{x}$ ≈ 0.16 and 0.08, respectively. The distinct $\textit{T–P}$ and ${T–x}$ phase diagrams are related to the evolution of the rigid Cr-Si and Si-Si substructures, where applied pressure semiuniformly compresses the unit cell, and Cr → Ru substitution results in uniaxial lattice compression along the tetragonal $\textit{c}$-axis and an expansion in the $\textit{ab}$-plane. These results in this work provide insights into an interesting class of strongly correlated quantum materials in which degrees of freedom associated with $\textit{f}$-electron magnetism, strong electronic correlations, and structural instabilities are readily controlled.

36 MATERIALS SCIENCE↗

DOE OSTI2023

The Evaluation of Mechanical Properties of LB650 cavities

The PIP-II project’s LB650 cavities could potentially be vulnerable to mechanical deformation because of the geometric shape of the cavity due to reduced beta. The mechanical property of the niobium half-cell was measured following various heat treatments. The 5-cell cavities were tested in a controlled drop test fashion and the real-world road test. The result showed that the 900 C heat treatment was compatible with cavity handling and transportation during production. The test provides the bases of the transportation specification and shipping container design guidelines.

Holzbauer, J.↗

DOE OSTI2024

The Curious Case of [AnH(NR 2 ) 3 ] (An = Th, U; R = SiMe 3 ): Two Monomeric Actinide Hydrides Revisited

The reaction of AnCl 4 (DME) x (An = Th, x = 2; An = U, x = 0) with 4 equiv of NaNR 2 (R = SiMe 3 ) in THF at 65 °C results in the formation of [An{N(R)(SiMe 2 CH 2 )}(NR 2 ) 2 ] (An = U, 1; An = Th, 2), and not the reported monomeric actinide hydrides, [AnH(NR 2 ) 3 ], as expected. Furthermore, both complexes 1 and 2 were characterized by X-ray crystallography. Surprisingly, their unit cell parameters are remarkably close to those reported for [AnH(NR 2 ) 3 ], suggesting that the original crystals of [AnH(NR 2 ) 3 ] were, in fact, [An{N(R)(SiMe 2 CH 2 )}(NR 2 ) 2 ], but were misidentified. Reduction of 1 with 1.1 equiv of KC 8 in THF, in the presence of 1 equiv of 2.2.2-cryptand, results in the formation of [K(2.2.2-cryptand)][U{N(R)(SiMe 2 CH 2 )}(NR 2 ) 2 ] (3) in good yield. Likewise, the reaction of 1 with 1 equiv of bis(diisopropylamino)cyclopropenylidene (BAC) results in the formation of the BAC adduct, [(BAC)U{N(R)(SiMe 2 CH 2 )}(NR 2 ) 2 ] (4), in moderate yield. Finally, the addition of H 2 (10 bar) to 2 in C 6 D 6 at room temperature results in the formation of the targeted monomeric hydride, [ThH(NR 2 ) 3 ], in 32% yield, according to integrations against an internal standard. However, removal of the H 2 atmosphere results in rapid reformation of 2. In contrast, the addition of H 2 (10 bar) to 1 in C 6 D 6 at room temperature results in no apparent reaction.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

Crossroads of Nonproliferation and Safeguarding Technologies for Implementation in Molten Salt Reactors

Idaho National Laboratory (INL) recently conducted a workshop endorsed by the National Nuclear Security Administration (NNSA) under the auspices of the Defense Nuclear Nonproliferation R&D (DNN R&D) Office's Safeguards Portfolio. The workshop's primary objective was to foster an engaging dialogue among researchers, with a specialized emphasis on the safeguards pertaining to molten salt reactors. At INL, the installation of the state-of-the-art Molten Salt Thermophysical Examination Capability (MSTEC) is underway. This shielded argon glovebox facility, designed for both irradiated and non-irradiated actinide materials, represents the cutting edge of research infrastructure. MSTEC is poised to serve as a pivotal research platform in the realm of molten salt technology, with significant implications for safeguards applications. Participants of the workshop had the opportunity to tour the facilities, including the site where MSTEC is being installed, as well as to observe the INL's molten salt and pyroprocessing research hot cells. The event featured insightful presentations delving into molten salt chemistry and the MSTEC project. Each participating laboratory contributed to the discourse with presentations on their respective research efforts addressing safeguards in relation to molten salt reactors. The workshop culminated with a generative brainstorming session, where participants shared their thoughts on strategic integration with partner agencies, aiming to synergize efforts in advancing the field of nuclear safeguards.

11 - NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2023

Relaxation of the turbulent magnetosheath

In turbulence, non-linear terms drive energy transfer from large-scale eddies into small scales through the so-called energy cascade. Turbulence often relaxes toward states that minimize energy; typically these states are considered globally. However, turbulence can also relax toward local quasi-equilibrium states, creating patches or cells where the magnitude of non-linearity is reduced and the energy cascade is impaired. We show, using data from the Magnetospheric Multiscale (MMS) mission, and for the first time, compelling observational evidence that this ‘cellularization’ of turbulence can occur due to local relaxation in a strongly turbulent natural environment such as the Earth’s magnetosheath.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2022

Pseudomonas sp. Strain 273 Incorporates Organofluorine into the Lipid Bilayer during Growth with Fluorinated Alkanes

Anthropogenic organofluorine compounds are recalcitrant, globally distributed, and a human health concern. Although rare, natural processes synthesize fluorinated compounds, and some bacteria have evolved mechanisms to metabolize organofluorine compounds. Pseudomonas sp. strain 273 grows with 1-fluorodecane (FD) and 1,10-difluorodecane (DFD) as carbon sources, but inorganic fluoride release was not stoichiometric. Metabolome studies revealed that this bacterium produces fluorinated anabolites and phospholipids. Mass spectrometric fatty acid profiling detected fluorinated long-chain (i.e., C 12 –C 19 ) fatty acids in strain 273 cells grown with FD or DFD, and lipidomic profiling determined that 7.5 ± 0.2 and 82.0 ± 1.0% of the total phospholipids in strain 273 grown with FD or DFD, respectively, were fluorinated. The detection of the fluorinated metabolites and macromolecules represents a heretofore unrecognized sink for organofluorine, an observation with consequences for the environmental fate and transport of fluorinated aliphatic compounds.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2020

Ion acceleration from microstructured targets irradiated by high-intensity picosecond laser pulses

Structures on the front surface of thin foil targets for laser-driven ion acceleration have been proposed to increase the ion source maximum energy and conversion efficiency. While structures have been shown to significantly boost the proton acceleration from pulses of moderate-energy fluence, their performance on tightly focused and high-energy lasers remains unclear. Here, we report the results of laser-driven three-dimensional (3D)-printed microtube targets, focusing on their efficacy for ion acceleration. Using the high-contrast (~10 12) PHELIX laser (150 J, 10 21 W / cm 2 ), we studied the acceleration of ions from 1-μm-thick foils covered with micropillars or microtubes, which we compared with flat foils. The front-surface structures significantly increased the conversion efficiency from laser to light ions, with up to a factor of 5 higher proton number with respect to a flat target, albeit without an increase of the cutoff energy. An optimum diameter was found for the microtube targets. Our findings in this work are supported by a systematic particle-in-cell modeling investigation of ion acceleration using 2D simulations with various structure dimensions. Simulations reproduce the experimental data with good agreement, including the observation of the optimum tube diameter, and reveal that the laser is shuttered by the plasma filling the tubes, explaining why the ion cutoff energy was not increased in this regime.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2023

The Evaluation of Mechanical Properties of LB650 Cavities

The PIP-II project's LB650 cavities could potentially be vulnerable to mechanical deformation because of the geometric shape of the cavity due to reduced beta. The mechanical property of the niobium half-cell was measured following various heat treatments. The 5-cell cavities were tested in a controlled drop test fashion and the real-world road test. The result showed that the 900 $\deg$C heat treatment was compatible with cavity handling and transportation during production. The test provides the bases of the transportation specification and shipping container design guidelines.

43 PARTICLE ACCELERATORS↗

DOE OSTI2023

Interactions between nonfullerene acceptors lead to unstable ternary organic photovoltaic cells

For organic photovoltaic (OPV) devices to achieve consistent performance and long operational lifetimes, organic semiconductors must be processed with precise control over their purity, composition, and structure. This is particularly important for high volume solar cell manufacturing where control of materials quality has a direct impact on yield and cost. Ternary-blend OPVs containing two acceptor–donor–acceptor (A–D–A)-type nonfullerene acceptors (NFAs) and a donor have proven to be an effective strategy to improve solar spectral coverage and reduce energy losses beyond that of binary-blend OPVs. Here, we show that the purity of such a ternary is compromised during blending to form a homogeneously mixed bulk heterojunction thin film. We find that the impurities originate from end-capping C=C/C=C exchange reactions of A–D–A-type NFAs, and that their presence influences both device reproducibility and long-term reliability. The end-capping exchange results in generation of up to four impurity constituents with strong dipolar character that interfere with the photoinduced charge transfer process, leading to reduced charge generation efficiency, morphological instabilities, and an increased vulnerability to photodegradation. As a consequence, the OPV efficiency falls to less than 65% of its initial value within 265 h when exposed to up to 10 suns intensity illumination. We propose potential molecular design strategies critical to enhancing the reproducibility as well as reliability of ternary OPVs by avoiding end-capping reactions.

14 SOLAR ENERGY↗