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All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Measurement of ambient radon progeny decay rates and energy spectra in liquid argon using the MicroBooNE detector

We report measurements of radon progeny in liquid argon within the MicroBooNE time projection chamber (LArTPC). The presence of specific radon daughters in MicroBooNE’s 85 metric tons of active liquid argon bulk is probed with newly developed charge-based low-energy reconstruction tools and analysis techniques to detect correlated Bi 214 − Po 214 radioactive decays. Special datasets taken during periods of active radon doping enable new demonstrations of the calorimetric capabilities of single-phase neutrino LArTPCs for β and α particles with electron-equivalent energies ranging from 0.1 to 3.0 MeV. By applying Bi 214 − Po 214 detection algorithms to data recorded over a 46-day period, no statistically significant presence of radioactive Bi 214 is detected, and a limit on the activity is placed at < 0.35 mBq / kg at the 95% confidence level. This bulk Bi 214 radiopurity limit—the first ever reported for a liquid argon detector incorporating liquid-phase purification—is then further discussed in relation to the targeted upper limit of 1 mBq / kg on bulk Rn 222 activity for the DUNE neutrino detector. Published by the American Physical Society 2024

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2026

DESI DR2 Results IV: Alcock-Paczyński Measurements from the Lyman Alpha Forest and Cosmological Constraints

We present Alcock-Paczyński (AP) measurements from the full shape of Lyman-$α$ (Ly$α$) forest correlation functions measured from the second data release (DR2) of the Dark Energy Spectroscopic Instrument (DESI). Our measurements include information from the Ly$α$ forest auto-correlation and its cross-correlation with quasars. We constrain the AP effect with $1\%$ precision at an effective redshift $z_\mathrm{eff}=2.33$, which is twice as tight as the Baryon Acoustic Oscillation (BAO) constraint from the same data. When using the joint Ly$α$ AP and BAO results, we measure the ratios $D_\text{H}(z_\mathrm{eff})/r_\text{d}=8.600 \pm 0.066$ and $D_\text{M}(z_\mathrm{eff})/r_\text{d}=39.32 \pm 0.33$, where $D_\text{M}$ is the transverse comoving distance, $D_\text{H}$ is the Hubble distance, and $r_\text{d}$ is the sound horizon at the drag epoch. Assuming $Λ$CDM, Ly$α$ forest measurements combined with a nucleosynthesis prior produce a constraint on the Hubble constant $H_0=66.5\pm1.3\,\mathrm{km\,s^{-1}\,Mpc^{-1}}$. The Ly$α$ AP result corresponds to a matter fraction constraint $Ω_\text{m}=0.325\pm0.018$ in $Λ$CDM, which is $1.4σ$ higher than DESI BAO. This impacts the DESI results relative to the Cosmic Microwave Background (CMB), slightly reducing their discrepancy from $2.4σ$ to $2.2σ$. We present updated constraints on extended models using the joint DESI DR2 BAO and Ly$α$ forest full shape data, together with external data sets. When considering a time-evolving dark energy equation of state parametrized by $w_0$ and $w_a$, we find it is preferred over $Λ$CDM at $2.7σ$ for the combination of DESI and CMB data, and at $3.2σ$ when also including supernovae. With the new Ly$α$ AP measurement, DESI provides its most precise anchor for the expansion history at $z > 1$ in the matter-dominated Universe.

Adame, A. G. [Vienna U.] (ORCID:0009000505949391)↗
DOE OSTI2022

Diabatic Valence-Hole States in the C 2 Molecule: “Putting Humpty Dumpty Together Again”

Despite the long history of spectroscopic studies of the C$_2$ molecule, fundamental questions about its chemical bonding are still being hotly debated. The complex electronic structure of C$_2$ is a consequence of its dense manifold of near-degenerate, low-lying electronic states. A global multi-state diabatic model is proposed here to disentangle the numerous configuration interactions within four symmetry manifolds of C$_2$ ($^{1}\Pi_g$, $^{3}\Pi_g$, $^{1}\Sigma_u^+$, and $^{3}\Sigma_u^+$). The key concept of our model is the existence of two "valence-hole" configurations, $2\sigma_g^22\sigma_u^11\pi_{u}^33\sigma_g^2$ for $^{1,3}\Pi_g$ states and $2\sigma_g^22\sigma_u^11\pi_{u}^43\sigma_g^1$ for $^{1,3}\Sigma_u^+$ states that derive from $3\sigma_g\leftarrow2\sigma_u$ electron promotion. The lowest-energy state from each of the four C$_2$ symmetry species is dominated by this type of valence-hole configuration at its equilibrium internuclear separation. Finally, as a result of their large binding energy (nominal bond order of 3) and correlation with the 2s$^2$2p$^2$+2s2p$^3$ separated-atom configurations, the presence of these valence-hole configurations has a profound impact on the $global$ electronic structure and unimolecular dynamics of C$_2$.

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

Symmetry of magnetic correlations in spin-triplet superconductor UTe2

Abstract The temperature dependence of the low-energy magnetic excitations in the spin-triplet superconductor UTe 2 was measured via inelastic neutron scattering in the normal and superconducting states. These excitations have a peak instensity at 4 meV, follow the Brillouin zone edges near the crystallographic b-axis, obey the paramagnetic structural symmetry, and track the temperature evolution of the heavy fermion bulk magnetic susceptibility. Thus, the imaginary part of the dynamic susceptibility follows the behavior of interband correlations in a hybridized Kondo lattice with an appropriate characteristic energy. These excitations are a lower-dimensional analog of phenomena observed in other Kondo lattice materials, such that their presence is not necessarily due to dominance of ferromagnetic or antiferromagnetic correlations. The onset of superconductivity alters the magnetic excitations noticeably on the same energy scales, suggesting that these changes originate from additional electronic structure modification.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Bayes goes fast: Uncertainty quantification for a covariant energy density functional emulated by the reduced basis method

A covariant energy density functional is calibrated using a principled Bayesian statistical framework informed by experimental binding energies and charge radii of several magic and semi-magic nuclei. The Bayesian sampling required for the calibration is enabled by the emulation of the high-fidelity model through the implementation of a reduced basis method (RBM)—a set of dimensionality reduction techniques that can speed up demanding calculations involving partial differential equations by several orders of magnitude. The RBM emulator we build—using only 100 evaluations of the high-fidelity model—is able to accurately reproduce the model calculations in tens of milliseconds on a personal computer, an increase in speed of nearly a factor of 3,300 when compared to the original solver. Besides the analysis of the posterior distribution of parameters, we present model calculations for masses and radii with properly estimated uncertainties. We also analyze the model correlation between the slope of the symmetry energy L and the neutron skin of 48 Ca and 208 Pb. The straightforward implementation and outstanding performance of the RBM makes it an ideal tool for assisting the nuclear theory community in providing reliable estimates with properly quantified uncertainties of physical observables. Such uncertainty quantification tools will become essential given the expected abundance of data from the recently inaugurated and future experimental and observational facilities.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2020

CASSCF with Extremely Large Active Spaces Using the Adaptive Sampling Configuration Interaction Method

The complete active space self-consistent field (CASSCF) method is the principal approach employed for studying strongly correlated systems. However, exact CASSCF can only be performed on small active spaces of ~20 electrons in ~20 orbitals due to exponential growth in the computational cost. Here, we show that employing the Adaptive Sampling Configuration Interaction (ASCI) method as an approximate Full CI solver in the active space allows CASSCF-like calculations within chemical accuracy (<1 kcal/mol for relative energies) in active spaces with more than ~50 active electrons in ~50 active orbitals, significantly increasing the sizes of systems amenable to accurate multiconfigurational treatment. The main challenge with using any selected CI-based approximate CASSCF is the orbital optimization problem; they tend to exhibit large numbers of local minima in orbital space due to their lack of invariance to active–active rotations (in addition to the local minima that exist in exact CASSCF). We highlight methods that can avoid spurious local extrema as a practical solution to the orbital optimization problem. We employ ASCI-SCF to demonstrate a lack of polyradical character in moderately sized periacenes with up to 52 correlated electrons and compare against heat-bath CI on an iron porphyrin system with more than 40 correlated electrons.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Corrosion and Enhanced Hydrogen Evolution in Electrochemical Reduction of Ammonium Carbamate on Transition Metal Surfaces

Experiments and theory are combined to search for catalyst activity and stability descriptors for the direct reactive capture and conversion (RCC) of CO 2 in ammonia capture solutions using Cu, Ag, Au, Sn, and Ti electrodes. Two major phenomena emerge in RCC that are not predominant in the electrochemical CO 2 reduction (CO 2 R) reaction, namely, the rapid corrosion and restructuring of the catalyst in the presence of the CO 2 -ammonia adducts and the promotion of the competing hydrogen evolution reaction (HER). The prevalence of HER in RCC is correlated to the electrostatic attraction of the protonated amine to the electrode and the repulsion of the captured CO 2 , using the potential of zero charge (PZC). The stability of catalysts under RCC conditions is a function of the applied potential and cannot be readily predicted using binding energy descriptors commonly used in the prediction of CO 2 R activity. Finally, a direct correlation between calculated binding energies of CO 2 R intermediates, atomic oxygen, hydrogen, and ammonia and the activity and stability of transition metals for RCC cannot be found, highlighting the need for descriptors beyond those known for CO 2 R.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2024

Exploring the Computational Aspects of Propylene Oligomerization Catalysis Using M′ 2 M Type Trimetallic MOF Nodes

Metal-organic frameworks have emerged as promising materials in the field of catalysis. They offer an optimal ground for screening catalysts and tailoring their catalytic properties. Here, in this work, via density functional theory (DFT) calculations, we investigated the catalytic activity of the trimetallic MOF nodes, M' 2 M for propylene oligomerization, by varying the active metal M from Sc to Cu with M' being Fe, aiming to grasp the impact of altering the active atoms on the catalyst's activity. Additionally, we examined how substituting the spectator atom, M', with other transition metals, i.e., from Sc to Cu, affects these energy barriers, keeping Ni as the active metal. We proposed several cases with lower or comparable energy barriers to the experimentally reported Fe 2 Ni trimetallic MOF node. In addition, we found a correlative relationship between spin-density from natural population analysis and energy barriers in the realm of C-C bond formation, whereby an elevation in spin-density is found to be inversely proportional to the magnitude of the energy barriers. Moreover, we calculated the energy barriers for C-C coupling and beta-hydride elimination using multireference NEVPT2 calculations on top of the CASSCF wave function to validate the rate-determining step that is predicted by DFT.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Impact Study of Thunderstorms on the US Power Grid Using Publicly Available Datasets

This work analyzes the impact of thunderstorms on the US power grid based on publicly available data. Since thunderstorms can bring lightning, heavy precipitation, and wind storms, analyzing their impact on the power system provides a combined correlation of lightning strikes, floods, and wind storms on power outages. This paper leverages publicly available thunderstorm datasets from the National Weather Service (NWS) and power outage datasets from Oak Ridge National Laboratory’s Environment for Analysis of Geo-Located Energy Information (EAGLE-I) to study the correlation between thunderstorms and power outages. This work is analyzing the patterns of thunderstorms from 2013-2022, which shows that the thunderstorms are not slowing down and will seem to continue their impact on human life in the future. This work also analyzes the monthly and yearly pattern of the impact of thunderstorms on power systems at the national, state, and county level.

Bhusal, Narayan↗
DOE OSTI2023

Joint analysis of Dark Energy Survey Year 3 data and CMB lensing from SPT and Planck . III. Combined cosmological constraints

Here we present cosmological constraints from the analysis of two-point correlation functions between galaxy positions and galaxy lensing measured in Dark Energy Survey (DES) Year 3 data and measurements of cosmic microwave background (CMB) lensing from the South Pole Telescope (SPT) and Planck. When jointly analyzing the DES-only two-point functions and the DES cross-correlations with SPT+Planck CMB lensing, we find Ω m = 0.344 ± 0.030 and S 8 ≡ σ 8 (Ω m /0.3) 0.5 = 0.773 ± 0.016, assuming ΛCDM. When additionally combining with measurements of the CMB lensing autospectrum, we find Ω m = 0.306$^{+0.018}_{-0.021}$ and S 8 = 0.792 ± 0.012. The high signal-to-noise of the CMB lensing cross-correlations enables several powerful consistency tests of these results, including comparisons with constraints derived from cross-correlations only, and comparisons designed to test the robustness of the galaxy lensing and clustering measurements from DES. Applying these tests to our measurements, we find no evidence of significant biases in the baseline cosmological constraints from the DES-only analyses or from the joint analyses with CMB lensing cross-correlations. However, the CMB lensing cross-correlations suggest possible problems with the correlation function measurements using alternative lens galaxy samples, in particular the redMaGiC galaxies and high-redshift MagLim galaxies, consistent with the findings of previous studies. We use the CMB lensing cross-correlations to identify directions for further investigating these problems.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

Cosmic shear cosmology beyond two-point statistics: a combined peak count and correlation function analysis of DES-Y1

ABSTRACT We constrain cosmological parameters from a joint cosmic shear analysis of peak-counts and the two-point shear correlation functions, as measured from the Dark Energy Survey (DES-Y1). We find the structure growth parameter $S_8\equiv \sigma _8\sqrt{\Omega _{\rm m}/0.3} = 0.766^{+0.033}_{-0.038}$ which, at 4.8 per cent precision, provides one of the tightest constraints on S8 from the DES-Y1 weak lensing data. In our simulation-based method we determine the expected DES-Y1 peak-count signal for a range of cosmologies sampled in four w cold dark matter parameters (Ωm, σ8, h, w0). We also determine the joint covariance matrix with over 1000 realizations at our fiducial cosmology. With mock DES-Y1 data we calibrate the impact of photometric redshift and shear calibration uncertainty on the peak-count, marginalizing over these uncertainties in our cosmological analysis. Using dedicated training samples we show that our measurements are unaffected by mass resolution limits in the simulation, and that our constraints are robust against uncertainty in the effect of baryon feedback. Accurate modelling for the impact of intrinsic alignments on the tomographic peak-count remains a challenge, currently limiting our exploitation of cross-correlated peak counts between high and low redshift bins. We demonstrate that once calibrated, a fully tomographic joint peak-count and correlation functions analysis has the potential to reach a 3 per cent precision on S8 for DES-Y1. Our methodology can be adopted to model any statistic that is sensitive to the non-Gaussian information encoded in the shear field. In order to accelerate the development of these beyond-two-point cosmic shear studies, our simulations are made available to the community upon request.

Harnois-Déraps, Joachim↗
DOE OSTI2025

Probing spin and lifetime correlations in entangled hyperon-antihyperon pairs

Quantum entanglement has now been demonstrated in several hadronic systems, revealing that non-classical spin correlations survive even through the strong-interaction hadronization process. To date, however, all studies have focused exclusively on angular observables, leaving the possibility untouched that quantum coherence might also influence the decay times of entangled partners. In this work we propose data-driven tests of spin-lifetime and lifetime-lifetime correlations for $Λ-\bar{Λ}$ pairs produced in high-energy collisions. By examining the opening-angle distribution in slices of $Δt$, constructing a pair-wise spin-lifetime correlator, and testing a simple lifetime-lifetime covariance, we search for deviations from independent exponential decay that align with known spin correlations. Observation of nonzero lifetime correlations would compel a reassessment of how entanglement manifests in decaying systems, revealing hitherto unexplored temporal coherence.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2023

Quantitative investigation of the short-range magnetic correlations in the candidate quantum spin liquid NaYbO 2

Here, we present a neutron diffraction study of NaYbO 2 , a candidate quantum spin-liquid (QSL) compound hosting a geometrically frustrated triangular lattice of magnetic Yb 3+ ions. We observe diffuse magnetic scattering that persists to at least 20 K, demonstrating the presence of short-range magnetic correlations in this system up to a relatively high-energy scale. Using a reverse Monte Carlo and magnetic pair distribution function analysis, we confirm the predominant antiferromagnetic nature of these correlations and show that the diffuse scattering data can be well described by noninteracting layers of Heisenberg or XY spins on the triangular lattice. We rule out Ising spins and short-range-ordered stripe or 120° phases as candidate ground states of NaYbO 2 . These results are consistent with a possible QSL ground state in NaYbO 2 and showcase the benefit of a combined reciprocal- and real-space analysis of materials with short-range magnetic correlations.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Hierarchical excitations from correlated spin tetrahedra on the breathing pyrochlore lattice

The hierarchy of the coupling strengths in a physical system often engenders an effective model at low energies where the decoupled high-energy modes are integrated out. Here, using neutron scattering, we show that the spin excitations in the breathing pyrochlore lattice compound CuInCr 4 S 8 are hierarchical and can be approximated by an effective model of correlated tetrahedra at low energies. At higher energies, intratetrahedron excitations together with strong magnon-phonon couplings are observed, which suggests the possible role of the lattice degree of freedom in stabilizing the spin tetrahedra. Finally, our work illustrates the spin dynamics in CuInCr 4 S 8 and demonstrates a general effective-cluster approach to understand the dynamics on the breathing-type lattices.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Manipulating strong electromagnetic fields with the average transverse momentum of relativistic nuclear collisions

Abstract We show that an event-shape engineering based on the mean transverse momentum of charged hadrons, $$[p_t]$$ [ p t ] , provides an optimal handle on the strength of the magnetic field created in central heavy-ion collisions at high energy. This is established through quantitative evaluations of the correlation existing between the event-by-event magnetic field produced by the spectator protons in 5.02 TeV Pb + Pb collisions and the event-by-event $$[p_t]$$ [ p t ] at a given collision centrality. We argue that the event selection based on $$[p_t]$$ [ p t ] provides a better handle on the magnetic field than the more traditional selection based on the event ellipticities. Advantages brought by this new method for the experimental search of the chiral magnetic effect are discussed.

Giacalone, Giuliano (ORCID:0000000287761034)↗
DOE OSTI2023

Acceleration of Pd-V intermetallic diffusion by hydrogen

Vanadium-based membranes have great potential for hydrogen purification due to their perfect selectivity, high permeability, and relatively low cost. With appropriate surface cleaning, V efficiently permeates hydrogen at elevated temperature, but performance declines due to its affinity to absorb impurities. Here, the application of palladium thin films maintains a clean surface that catalyzes hydrogen dissociation and recombination. Hydrogen permeation in Pd-V-Pd membranes initially reach theoretical permeability, but declines due to Pd-V interdiffusion. The objective of this work was to quantify the intermetallic diffusion process as a function of temperature and ambient. Pd-V composites were subjected to various annealing treatments and characterized using Auger electron spectroscopy, X-ray diffraction, and energy dispersive X-ray spectroscopy, as well as correlated to measurements of membrane permeability. In an inert environment Pd-V interdiffusion was observable as low as 300 °C, and the diffusion coefficient had an activation energy of 44 kJ/mol. Furthermore, the presence of hydrogen at partial pressures > 10 kPa accelerated interdiffusion six-fold at T = 400 °C. Membrane performance degraded with an activation energy 75 kJ/mol, suggesting that intermetallic diffusion leads to both a loss of catalytic activity and as well as degradation of bulk permeability. These findings provide a baseline for evaluating hydrogen permeable interdiffusion barriers to overcome these challenges.

08 HYDROGEN↗
DOE OSTI2022

System and method of performing a range estimation for hybrid and electric vehicles

A system is provided for performing an automated range estimation process for an electric vehicle using a processor. Included in the system is a range estimator configured to estimate an initial value of an energy required to travel a unit distance for the electric vehicle. The range estimator generates a first estimation model based on a correlation between a maximum all-electric-range and the energy required to travel a unit distance. Then, the first estimation model is adjusted based on one or more predetermined driving conditions. The maximum all-electric-range of the electric vehicle is updated based on the adjusted first estimation model. An estimated range of the electric vehicle is calculated based on the updated maximum all-electric-range of the electric vehicle and a fraction of total energy capability remaining in the electric vehicle. The estimated range of the electric vehicle is outputted and is used to control the electric vehicle.

33 ADVANCED PROPULSION SYSTEMS↗
DOE OSTI2020

Planck 2018 results XI. Polarized dust foregrounds

The study of polarized dust emission has become entwined with the analysis of the cosmic microwave background (CMB) polarization in the quest for the curl-like B-mode polarization from primordial gravitational waves and the low-multipole E-mode polarization associated with the reionization of the Universe. We used the new Planck PR3 maps to characterize Galactic dust emission at high latitudes as a foreground to the CMB polarization and use end-to-end simulations to compute uncertainties and assess the statistical significance of our measurements. We present Planck EE, BB, and TE power spectra of dust polarization at 353 GHz for a set of six nested high-Galactic-latitude sky regions covering from 24 to 71% of the sky. We present power-law fits to the angular power spectra, yielding evidence for statistically significant variations of the exponents over sky regions and a difference between the values for the EE and BB spectra, which for the largest sky region are α EE = -2.42 ± 0.02 and α BB = -2.54 ± 0.02, respectively. The spectra show that the TE correlation and E/B power asymmetry discovered by Planck extend to low multipoles that were not included in earlier Planck polarization papers due to residual data systematics. We also report evidence for a positive TB dust signal. Combining data from Planck and WMAP, we have determined the amplitudes and spectral energy distributions (SEDs) of polarized foregrounds, including the correlation between dust and synchrotron polarized emission, for the six sky regions as a function of multipole. This quantifies the challenge of the component-separation procedure that is required for measuring the low-ℓ reionization CMB E-mode signal and detecting the reionization and recombination peaks of primordial CMB B modes. The SED of polarized dust emission is fit well by a single-temperature modified black-body emission law from 353 GHz to below 70 GHz. For a dust temperature of 19.6 K, the mean dust spectral index for dust polarization is β d P = 1.53±0.02. The difference between indices for polarization and total intensity is β d P -β d I = 0.05±0.03. By fitting multi-frequency cross-spectra between Planck data at 100, 143, 217, and 353 GHz, we examine the correlation of the dust polarization maps across frequency. We find no evidence for a loss of correlation and provide lower limits to the correlation ratio that are tighter than values we derive from the correlation of the 217- and 353 GHz maps alone. If the Planck limit on decorrelation for the largest sky region applies to the smaller sky regions observed by sub-orbital experiments, then frequency decorrelation of dust polarization might not be a problem for CMB experiments aiming at a primordial B-mode detection limit on the tensor-to-scalar ratio r ≃ 0.01 at the recombination peak. However, the Planck sensitivity precludes identifying how difficult the component-separation problem will be for more ambitious experiments targeting lower limits on r.

79 ASTRONOMY AND ASTROPHYSICS↗