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16 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Y(BC)2 by Materials Project

YB2C2 crystallizes in the tetragonal P4_2/mmc space group. The structure is three-dimensional. Y is bonded in a 8-coordinate geometry to eight equivalent B and eight equivalent C atoms. All Y–B bond lengths are 2.75 Å. All Y–C bond lengths are 2.72 Å. B is bonded in a 2-coordinate geometry to four equivalent Y and two equivalent C atoms. Both B–C bond lengths are 1.60 Å. C is bonded in a 2-coordinate geometry to four equivalent Y, two equivalent B, and one C atom. The C–C bond length is 1.43 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y(BC)2 by Materials Project

YB2C2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Y is bonded in a 8-coordinate geometry to eight equivalent B and eight equivalent C atoms. All Y–B bond lengths are 2.74 Å. All Y–C bond lengths are 2.69 Å. B is bonded in a distorted trigonal planar geometry to four equivalent Y and three equivalent C atoms. There is one shorter (1.52 Å) and two longer (1.60 Å) B–C bond length. C is bonded in a 3-coordinate geometry to four equivalent Y and three equivalent B atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Cryo-EM structures of engineered active bc 1- cbb 3 type CIII 2 CIV super-complexes and electronic communication between the complexes

Respiratory electron transport complexes are organized as individual entities or combined as large supercomplexes (SC). Gram-negative bacteria deploy a mitochondrial-like cytochrome (cyt) bc 1 (Complex III, CIII 2 ), and may have specific cbb 3 -type cyt c oxidases (Complex IV, CIV) instead of the canonical aa 3 -type CIV. Electron transfer between these complexes is mediated by soluble ( c 2 ) and membrane-anchored ( c y ) cyts. Here, we report the structure of an engineered bc 1 - cbb 3 type SC (CIII 2 CIV, 5.2Å resolution) and three conformers of native CIII 2 (3.3 Å resolution). The SC is active in vivo and in vitro, contains all catalytic subunits and cofactors, and two extra transmembrane helices attributed to cyt c y and the assembly factor CcoH. The cyt c y is integral to SC, its cyt domain is mobile and it conveys electrons to CIV differently than cyt c 2 . The successful production of a native-like functional SC and determination of its structure illustrate the characteristics of membrane-confined and membrane-external respiratory electron transport pathways in Gram-negative bacteria.

42 ENGINEERING↗
DOE OSTI2026

Exploration of Neutron-Rich Isotopes around N = 50 via the In-Flight Fission of a 345 MeV/Nucleon 238 U Beam

A search for new neutron-rich isotopes beyond $Z=28$ and $N=50$ was performed using a 345 MeV/nucleon $^{238}$U beam at RI Beam Factory in RIKEN Nishina Center. The BigRIPS separator and state-of-the-art radiation detectors were used to efficiently separate and identify the produced nuclei. For the first time, we have observed and determined the production cross sections for eight neutron-rich isotopes $^{72}$Cr, $^{74,75}$Mn, $^{77}$Fe, $^{79,80}$Co, $^{85}$Cu, and $^{90}$Ga. This study broadens our understanding of nuclear existence and paves the way for investigating the properties of neutron-rich medium-mass nuclei.

Shimizu, Yohei [RIKEN, Saitama (Japan); et al.]↗
DOE OSTI2022

Tundra SGS – Critical Importance of Site-Specific Injectivity Testing for Carbon Dioxide Injection Well Simulation Calibration

Paper presented at 16th International Conference on Greenhouse Gas Control Technologies (GHGT-16), October 23–27, 2022, Lyon, France. Brine injectivity tests were conducted on both the Broom Creek (BC) and Deadwood (DW) storage formations in one of the cored stratigraphic test wells prior to finalized simulations. The injectivity tests entailed injection of brine into the formations, followed by shutting in the wells. The shut-in duration represents the fall-off period which was used to carry out pressure transient analyses of the tests. The analysis of injectivity tests indicated that core-indicated and modeled permeability distributions should be conservatively multiplied by 2.5× and 5× in the BC and DW geologic models, respectively, prior to numerical simulations of CO 2 injection using Computer Modelling Group’s (CMG’s) GEM equation-of-state reservoir simulator. The scaler permeability multipliers allowed the fluid flow simulations to fully represent well test-measured injection well rates in the respective formations.

20 FOSSIL-FUELED POWER PLANTS↗
DOE OSTI2025

Highly charged ion approach to measure nuclear charge radii of Fr, Ra, and Rn isotopes for precision measurements

Conventional electron scattering and muonic atom spectroscopy techniques are challenging to apply to heavy ions unless the element has at least one stable or extremely long-lived isotope. To overcome this limitation, a recently introduced method for determining nuclear charge radii relies on extreme-ultraviolet (EUV) spectroscopy of the D 1 line in highly charged Na-like ions. In this work, we present an experimental approach to measure the nuclear charge radii of isotopes of radioactive elements such as Fr, Ra, and Rn using this method at TRIUMF’s Ion Trap for Atomic and Nuclear Science (TITAN) instrument, located at the ISAC radioactive beam facility. We also explore the potential of using Na-like D 2 lines in the soft x-ray region for future measurements.

Electron beam ion trap↗
DOE OSTI2020

Search for the doubly heavy $ {\Xi}_{bc}^0 $ baryon via decays to D0pK-

A search for the doubly heavy \( {\Xi}_{bc}^0 \) baryon using its decay to the D 0 pK – final state is performed using proton-proton collision data at a centre-of-mass energy of 13 TeV collected by the LHCb experiment between 2016 and 2018, corresponding to an integrated luminosity of 5.4 fb - 1 . No significant signal is found in the invariant mass range from 6.7 to 7.2 GeV/ c 2 . Upper limits are set at 95% credibility level on the ratio of the \( {\Xi}_{bc}^0 \) production cross-section times its branching fraction to D 0 pK - relative to that of the \( {\Lambda}_b^0\to {D}^0{pK}^{-} \) decay. The limits are set as a function of the \( {\Xi}_{bc}^0 \) mass and lifetime hypotheses, in the rapidity range from 2.0 to 4.5 and in the transverse momentum region from 5 to 25 GeV/ c . Upper limits range from 1 . 7 × 10 - 2 to 3 . 0 × 10 - 1 for the considered \( {\Xi}_{bc}^0 \) mass and lifetime hypotheses.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

Unravelling the Stability Stressors of Atomically Dispersed Fe–N–C Oxygen Reduction Catalysts

Enhancing the catalytic stability of Fe–N–C catalysts for cathodic oxygen reduction in proton-exchange membrane fuel cells (PEMFCs) necessitates an in-depth understanding of their degradation mechanisms. Here, this study identifies key stressors affecting the stability of Fe–N–C catalysts, specifically acidic environment, oxygen (O 2 ), and reactive oxygen species (ROS). Through ex situ/operando experiments, we show that the oxidation of local carbon by acidic environment + O 2 + ROS, along with the demetalation of catalytic FeN x C y sites by O 2 or O 2 + ROS, is the primary factor responsible for the initial fast degradation of Fe–N–C catalysts. The demetalation of FeN x C y sites, influenced by O 2 , in particular by O 2 + ROS, leads to the subsequent gradual degradation of Fe–N–C. Notably, FeN 4 C 12 -type active sites are more susceptible to demetalation than FeN 4 C 10 -type sites in O 2 or O 2 + ROS. Our findings indicate that, besides constructing more stable FeN x C y sites, preventing local carbon oxidation and scavenging of ROS are all critical for maintaining the stability of Fe–N–C catalysts.

Xie, Xiaohong [Pacific Northwest National Laborato↗
DOE OSTI2020

A data mining approach to investigate food groups related to incidence of bladder cancer in the BLadder cancer Epidemiology and Nutritional Determinants International Study

Abstract At present, analysis of diet and bladder cancer (BC) is mostly based on the intake of individual foods. The examination of food combinations provides a scope to deal with the complexity and unpredictability of the diet and aims to overcome the limitations of the study of nutrients and foods in isolation. This article aims to demonstrate the usability of supervised data mining methods to extract the food groups related to BC. In order to derive key food groups associated with BC risk, we applied the data mining technique C5.0 with 10-fold cross-validation in the BLadder cancer Epidemiology and Nutritional Determinants study, including data from eighteen case–control and one nested case–cohort study, compromising 8320 BC cases out of 31 551 participants. Dietary data, on the eleven main food groups of the Eurocode 2 Core classification codebook, and relevant non-diet data (i.e. sex, age and smoking status) were available. Primarily, five key food groups were extracted; in order of importance, beverages (non-milk); grains and grain products; vegetables and vegetable products; fats, oils and their products; meats and meat products were associated with BC risk. Since these food groups are corresponded with previously proposed BC-related dietary factors, data mining seems to be a promising technique in the field of nutritional epidemiology and deserves further examination.

Nutrition & Dietetics↗
DOE OSTI2024

Multiple-charging effects on the CCN activity and hygroscopicity of surrogate black carbon particles

Accurate measurements of cloud condensation nuclei (CCN) activity and hygroscopicity of black carbon (BC)-containing particles are particularly important because of the positive climate forcing from these particles. Such measurements are typically conducted on particles selected by a Differential Mobility Analyzer (DMA), which in addition to singly charged particles transmits multiply charged larger particles that have the same electrical mobility. These larger particles activate at lower supersaturations than the singly charged particles, biasing measurements and resulting in overestimation of CCN activity and hygroscopicity parameter (κ). Here, we measure the CCN activity and determine κ for different BC surrogates with electrical mobility diameters from 100 to 200 nm selected 1) only by electrical mobility with a DMA, and 2) by both electrical mobility and mass using a DMA and a Centrifugal Particle Mass Analyzer (CPMA), thus allowing selection of only singly charged particles. We demonstrate the use of the DMA-CPMA system in resolving biases caused by multiply charged particles, and we show that the effect of multiple charging on the CCN activity of the BC particles is strongly influenced by morphology dispersion, i.e., the variability due to the range of morphologies of particles that have the same electrical mobility and mass. Finally, our findings show that electrical mobility-based methods alone are unlikely to lead to accurate results in measurements of CCN activation and hygroscopicity of BC particles, even for those with a more compact morphology.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Magnetic structure and spin dynamics of the quasi-two-dimensional antiferromagnet Zn-doped copper pyrovanadate

We report magnetic properties of the antiferromagnet Zn x Cu 2-x V 2 O 7 (ZnCVO) with x ≈ 0.06 have been thoroughly investigated on powder and single-crystal samples. The crystal structure determination using powder x-ray and neutron diffraction confirms that our ZnCVO samples are isostructural with β-Cu 2 V 2 O 7 (β-CVO) with a small deviation in the lattice parameters. Macroscopic magnetic property measurements also confirm the similarity between the two compounds. The Cu 2+ spins were found to align along the crystallographic c axis, antiparallel to their nearest neighbors connected by the leading exchange interaction J 1 . Spin dynamics reveals a typical symmetric spin-wave dispersion with strong interactions in the bc plane and weak interplane coupling. The exchange interaction analysis indicates that the spin network of ZnCVO is topologically consistent with the previous DFT prediction but the values of leading exchange interactions are contradictory. Furthermore, rather than the predicted 2D honeycomb structure, the spin network in ZnCVO could be better described by the anisotropic 2D spin network composed of J 1 , J 5 , and J 6 interactions, four bonds per one spin site, coupled by weak interplane interactions.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Search for the doubly heavy baryons $ {{{{\varOmega}_{bc}^{0}}}} $ and $ {{{{\varXi}_{bc}^{0}}}} $ decaying to $ {{{{\varLambda}^+_c}}} {{{{\pi}^-}}} $ and $ {{{{\varXi}^+_c}}} {{{{\pi}^-}}} $ *

The first search for the doubly heavy $ {{{{\varOmega}_{bc}^{0}}}} $ baryon and a search for the $ {{{{\varXi}_{bc}^{0}}}} $ baryon are performed using $ pp $ collision data collected via the $ {\rm{LHCb}} $ experiment from 2016 to 2018 at a centre-of-mass energy of $ 13 \;{\rm{TeV}} $, corresponding to an integrated luminosity of 5.2 $ \;{\rm{f}}{{\rm{b}}^{ - 1}} $. The baryons are reconstructed via their decays to $ {{{{\varLambda}^+_c}}} {{{{\pi}^-}}} $ and $ {{{{\varXi}^+_c}}} {{{{\pi}^-}}} $. No significant excess is found for invariant masses between 6700 and 7300 $ \;{\rm{MeV}}/{c^2} $, in a rapidity range from 2.0 to 4.5 and a transverse momentum range from 2 to 20 $ \;{\rm{MeV}}/{c} $. Upper limits are set on the ratio of the $ {{{{\varOmega}_{bc}^{0}}}} $ and $ {{{{\varXi}_{bc}^{0}}}} $ production cross-section times the branching fraction to $ {{{{\varLambda}^+_c}}}{{{{\pi}^-}}} $ ( $ {{{{\varXi}^+_c}}}{{{{\pi}^-}}} $) relative to that of the $ {{{{\varLambda}^0_b}}} $ ( $ {{{{\varXi}_{b}^{0}}}} $) baryon, for different lifetime hypotheses, at 95% confidence level. The upper limits range from $ 0.5\times10^{-4} $ to $ 2.5\times10^{-4} $ for the $ {{{{{{{{\varOmega}_{bc}^{0}}}}{{\rightarrow }}{{{{\varLambda}^+_c}}}{{{{\pi}^-}}}}}}} $ ( $ {{{{{{{{\varXi}_{bc}^{0}}}}{{\rightarrow }}{{{{\varLambda}^+_c}}}{{{{\pi}^-}}}}}}} $) decay, and from $ 1.4\times10^{-3} $ to $ 6.9\times10^{-3} $ for the $ {{{{{{{{\varOmega}_{bc}^{0}}}}{{\rightarrow }}{{{{\varXi}^+_c}}}{{{{\pi}^-}}}}}}} $ ( $ {{{{{{{{\varXi}_{bc}^{0}}}}{{\rightarrow }}{{{{\varXi}^+_c}}}{{{{\pi}^-}}}}}}} $) decay, depending on the considered mass and lifetime of the $ {{{{\varOmega}_{bc}^{0}}}} $ ( $ {{{{\varXi}_{bc}^{0}}}} $) baryon.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2026

Low-temperature magnetic structure and lattice response in SmCuAs 2

We investigated the structural and magnetic properties of single-crystalline SmCuAs 2 using high-resolution synchrotron x-ray diffraction and x-ray resonant magnetic scattering (XRMS) at the Sm 𝐿 2 and 𝐿 3 edges. Temperature-dependent diffraction measurements confirm that SmCuAs2 maintains its tetragonal symmetry from room temperature down to 8 K, with lattice parameters showing anomalous behavior below the resistivity minimum (𝑇≈30K). Notably, the c-axis lattice parameter exhibits a plateau and subsequent increase near the Néel temperature, indicating magnetoelastic coupling. XRMS measurements reveal a commensurate antiferromagnetic structure with a propagation vector 𝒒=(0,0,0.5). Our measurement shows that the Sm moments are aligned within the 𝒂𝒃 plane and arranged in a ++−− stacking along the 𝒄 axis. Comparison with related 𝑅⁢𝐸⁢CuAs 2 compounds (RE = Pr, Nd, and Gd) suggests that in-plane moment orientation and associated magnetic frustration play a key role in the emergence of the resistivity minimum. Differences in spin-orbit and magnetoelastic coupling across the series highlight their importance in governing low-temperature transport behavior.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Coulomb excitation of 80 Sr and the limits of the 𝑁 ≈ 𝑍 ≈ 40 island of deformation

The region of 𝑁 ≈ 𝑍 ≈ 40 has long been associated with strongly deformed nuclear configurations. The presence of this strong deformation was recently confirmed through lifetime measurements in 𝑁 ≈ 𝑍 Sr and Zr nuclei. Theoretically, however, these nuclei present a challenge due to the vast valence space required to incorporate all necessary orbitals. Recent state-of-the-art predictions indicate a near axial prolate deformation for 𝑁 = 𝑍 and 𝑁 = 𝑍+2 nuclei between 𝑁 = 𝑍 = 36 and 𝑁 = 𝑍 = 40. In this work we investigate the shores of this island of deformation through a sub-barrier Coulomb excitation study of the 𝑁 = 𝑍+4 nucleus, 80 Sr . Extracting a spectroscopic quadrupole moment of 𝑄 𝑠 ⁡($2^+_1$)= $0.5^{+0.8}_{−0.9}$𝑒⁢b, we find that 80 Sr is inconsistent with significant axial prolate deformation with a significance of 1.5⁢𝜎. This result, albeit with a large uncertainty, indicates that the predicted region of strong prolate deformation around 𝑁 = 𝑍 = 40 is tightly constrained to the quartet of nuclei: 76,78 Sr and 78,80 Zr .

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2020

Cyclone Fani: the tug-of-war between regional warming and anthropogenic aerosol effects

Before Cyclone Amphan took place in 2020, Cyclone Fani (May 2019) is the strongest pre-monsoon cyclone in the Bay of Bengal (BOB) since 1991, killing 90 people in eastern India and Bangladesh while causing US$1.81 billion of damages. Fani developed during a period of high concentration of anthropogenic aerosols in the BOB with abnormally high sea surface temperature (SST), thereby presenting an opportunity to understand the compound effects of atmospheric aerosols and regional climate warming on a tropical cyclone. A quantitative attribution analysis was conducted using the Weather Research and Forecasting model with chemistry (WRF-Chem) run at the convection-permitting (4 km) grid spacing, accompanied by an ensemble of coarser-resolution simulations to quantify the uncertainty. The removal of post-1990 trends in the tropospheric variables and SST from WRF-Chem's initial conditions (IC) and boundary conditions (BC, including the lateral and lower boundary conditions) resulted in a reduction of cyclone precipitation by about 51% during the 5 d of April 28-May 2. The removal of tropospheric warming shows approximately twice as strong an effect on Fani (39% reduction in precipitation) as that of SST warming (22% reduction). When aerosol's direct and indirect effects were removed from the simulations, i.e., no aerosol influence on radiation and cloud microphysics, Fani initially strengthened but later weakened, as measured by geopotential height and precipitation amounts. These results suggest that aerosol and its interaction with the atmosphere acted to mitigate the strengthening effect of anthropogenic warming on Fani, but was not strong enough to entirely counteract it. Although the ensemble of coarser simulations appears to overestimate Cyclone Fani in terms of precipitation, the direction of the effects is in agreement with that obtained from the 4 km simulations. Given the increasing anthropogenic aerosols in the BOB, future attribution studies using more sophisticated dynamical aerosol models on BOB tropical cyclones are urged.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Light dark matter constraints from SuperCDMS HVeV detectors operated underground with an anticoincidence event selection

This article presents constraints on dark-matter-electron interactions obtained from the first underground data-taking campaign with multiple SuperCDMS HVeV detectors operated in the same housing. An exposure of 7.63 g−days is used to set upper limits on the dark-matter-electron scattering cross section for dark matter masses between 0.5 and 1000 MeV/𝑐 2 , as well as upper limits on dark photon kinetic mixing and axionlike particle axioelectric coupling for masses between 1.2 and 23.3 eV/𝑐 2 . Compared to an earlier HVeV search, sensitivity was improved as a result of an increased overburden of 225 meters of water equivalent, an anticoincidence event selection, and better pile-up rejection. In the case of dark-matter-electron scattering via a heavy mediator, an improvement by up to a factor of 25 in cross section sensitivity was achieved.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗