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DOE OSTI2023

Theory and Simulation of Ultrafast Multidimensional Nonlinear X-ray Spectroscopy of Molecules (Final Report)

Emerging X-ray free electron laser (XFEL) beam sources offer new types of probes of matter with unprecedented spatial and temporal resolutions. These experimental advances must be met by robust theoretical and computational tools that provide predictive modeling capacity of the underlining electronic and structural dynamics. The latter will be essential for the design of sophisticated multi-pulse experiments and for their interpretation. The proposed research effort will focus on developing cutting- edge simulation tools for nonlinear multidimensional X-ray/optical spectroscopies and aims to address key questions in Priority Research Opportunities 1 (Probing and controlling electron motion within a molecule) and 3 (Capturing rare events and intermediate states in the transformation of matter) as mentioned in the BES Roundtable Report “Opportunities for Basic Research at the Frontiers of XFEL Ultrafast Science”. XFEL multidimensional nonlinear techniques, which combine sequences of X-ray and possibly optical pulses, provide a unique experimental toolbox for probing the dynamics of core and valence electronic excitations, as well as material structure. Predictive modeling of these dynamical processes requires the combination of analytical theory for nonlinear interactions of light and matter, robust quantum-chemical methodologies for the accurate description of electronic structure of various materials, and multiscale ab initio electron and nuclear dynamics techniques operating beyond Born-Oppenheimer approximation. These challenges will be addressed with three research thrusts (i) Develop and implement theoretical apparatus for modeling a broad range of multidimensional spectroscopic techniques enabled by present and upcoming XFEL facilities. This thrust also includes the incorporation of a computational module in the DOE supported open-source NWChem computational chemistry package as well as the development of other open-source codes ready for dissemination across a broad user base; (ii) Propose and design new multi-pulse experiments that make use of the capabilities of the incoming LCLS-II facility; (iii) Perform selected applications to specific molecular systems that can be carried out at LCLS-II and demonstrate how these X-ray sources may be used to study nonadiabatic dynamics through conical interactions, electronic correlations in multi-core excitons, and charge transfer/energy transfer processes. The proposed research will be carried out by a multi-disciplinary four-institution research team which combines academia and national laboratories and spans the broad and necessary expertise in theoretical spectroscopy, nonlinear optics, quantum chemistry, molecular non-adiabatic dynamics and code development. The work will be performed in a highly interactive team environment with junior researchers shared between institutions thus cementing cross- disciplinary interactions. The developed simulation tools will be immediately deployed for XFEL facility users, both experimentalists and theorists, via freely distributed codes and databases. Altogether, this project will facilitate establishing XFEL-based multidimensional spectroscopies as a novel diagnostic tool for monitoring electronic and structural dynamics in molecular materials.

74 ATOMIC AND MOLECULAR PHYSICS↗

DOE OSTI2020

Charge conservation and higher moments of charge fluctuations

Higher moments of distributions of net charge and baryon number in heavy-ion collisions have been proposed as signals of fundamental QCD phase transitions. In order to better understand background processes for these observables, models are presented which enable one to gauge the effects of local charge conservation, decays of resonances and clusters, Bose symmetrization, and volume fluctuations. Monte Carlo methods for generating samplings of particles consistent with local charge conservation are presented and are followed by a review of simple analytic models involving a single type of charge with a constant experimental efficiency. The main model consists of thermal emission superimposed onto a simple parametrization of collective flow, known as a blast wave, with emission being consistent with individual canonical ensembles. The spatial extent of local charge conservation is parameterized by the size and extent over which charge is conserved. Here, the sensitivity of third- and fourth-order moments, skewness and kurtosis, to these parameters, and to beam energy and baryon density is explored. Comparisons with STAR data show that a significant part of the observed non-Poissonian fluctuations in net-proton fluctuations are explained by charge and baryon-number conservation, but that measurements of the STAR collaboration for fluctuations of net electric charge significantly differ from expectations of the models presented here.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2023

Elucidating the speciation of extracted lanthanides by diglycolamides

Many studies over the past few decades have been devoted to addressing the application of diglycolamides (DGAs) for hydrometallurgical-based, f-element separations. Work to date has shown the molecular structure of a DGA derivative can have a significant impact on intra-lanthanide partitioning patterns. More recent studies have pushed towards probing the structure function relationship of the lanthanide-DGA complex to enable the design of more efficient lanthanide separation systems. Spectroscopic techniques, such as UV–Visible, Fourier Transformed Infrared Spectroscopy (FT-IR), Nuclear Magnetic Resonance (NMR), and Extended X-ray Absorption Fine Structure (EXAFS), provide information regarding the inner-sphere coordination of a given lanthanide-DGA complex. Scattering techniques, such as Dynamic Light Scattering (DLS), Small-Angle X-ray Scattering (SAXS), and Small-Angle Neutron Scattering (SANS), address nanoscale structures including aggregate sizes and morphology. Here, this review assesses the current state-of-knowledge regarding lanthanide-DGA hydrometallurgical (i.e., solvent extraction systems) interrogated using spectroscopic and scattering techniques to characterize the extracted Ln 3+ DGA species. Of particular interest to this review is the impact of varied diluents, inclusion and variation of phase modifiers, and DGA derivatization on system characteristics. While there has been extensive literature on the application of DGAs for f-element separations, the literature lacks a collective assessment of the speciation of Ln 3+ in the organic phase. This review provides new insights into the field of DGA separations, explicitly with an application to intra-lanthanide separations. Specifically, this review illustrates the importance of both the co-extraction anion (Cl - , NO 3 - , or ClO 4 - ) as it pertains to both the aggregate size and Ln 3+ distribution coefficient. It is evident the ability of the anion to disrupt the hydrogen bonding network limits both aggregate size and distribution coefficients according to the Hoffmeister series. This suggests the importance of the large, softer anions with a low charge-to-surface area ratio on encouraging hydrogen bond interactions. In addition, the co-extracted cation (H + vs Na + ) is important for mitigating transfer of Ln 3+ from the aqueous to the organic phase through extensive hydrogen bonding networks. These networks are responsible for forming supramolecular aggregates where a change in morphology is observed with increasing concentrations of H + and/or Ln 3+ in the organic phase.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

Development of Numerical Model of Metal Foam with PCM for the Estimation of Effective Thermal Conductivity

Global warming due to climate change is a threat to humankind. Nuclear energy is one of the promising solutions to reduce fossil fuel usage. Nuclear energy can handle the base load, compensating for the volatility of renewable energy. If nuclear energy could achieve load following capability, the combination with renewable energy would be more suitable. Thermal energy storage (TES) is one of the options for enabling load following of nuclear reactors. The TES makes it possible to store surplus nuclear thermal energy and release it later as needed. In Idaho National Laboratory (INL), a new concept of latent heat TES integrated with high-temperature heat pipe has been proposed and is under development, which is called Heat pipe-Integrated Thermal Battery (HITB). HITB exchanges thermal energy between the reactor system and TES via heat pipe. The heat transferred to TES medium, made of phase change material (PCM), stores energy as sensible heat and/or latent heat. As PCM typically has poor thermal conductivity, however, various heat transfer enhancement techniques are required to achieve a rapid charging cycle. There are many techniques to enhance the heat transfer ability of TES medium such as disk, fin, and metal foam. Among them, metal foam is an appropriate option to enhance the heat transfer because it maximizes the heat transfer area through metal wicks. Metal foam is a lightweight metal structure that has a high porosity of over 0.9. The typical materials for metal foam are Aluminum, Copper, Nickel, and Silicon Carbide (SiC). Metal foam not only enhances heat transfer via conduction but also increases contact surface area. In the HITB design , the metal foam is being considered as one of the options to enhance the heat transfer of TES medium (PCM) [1]. To predict the enhanced thermal performance of TES, one should properly estimate the effective thermal conductivity of metal foam combined with PCM material or calculate heat transfer in distributed model. There are many experimental works that provides effective thermal conductivity of metal foam with various PCM [2,3]. Also, many theoretical models were developed based on the unit cell model of metal foam [4,5]. With a distributed model, on the other hand, detail heat transfer characteristics between metal foam and PCM material can be analyzed considering the geometry or buoyancy effect. However, due to the complex geometry of metal foam pores, the computational cost for three-dimensional modeling highly increases. Therefore, if metal foam structure can be modeled in simple and repetitive design, the computational cost would decrease Among the various metal foam models [2], lattice model is one of the simple and extendable design. The porosity and pores per inch (PPI) can be characterized by the size and spatial distance of lattice structure. If the three-dimensional metal foam model consists of lattice structure could properly estimate the heat transfer, which is characterized by effective thermal conductivity, it would be a good option to assess the thermal performance of metal foam with PCM. In this study, a three-dimensional numerical model was developed to simulate conductive heat transfer between metal foam and PCM. The three-dimensional lattice structure of square pillars was selected as a basic structure of the metal foam. The calculation result was characterized by the effective thermal conductivity of the whole domain. A sensitivity study was conducted for mesh size, domain size, and PPI to check whether the calculation result gives a converged result or not. Lastly, the effective thermal conductivity from the lattice model was compared with existing experimental data to validate the model result

25 ENERGY STORAGE↗

DOE OSTI2025

Measurement of correlations among net-charge, net-proton, and net-kaon multiplicity distributions in Pb-Pb collisions at $\sqrt{s_{NN}}$ = 5.02 TeV

Correlations among conserved quantum numbers, such as the net-electric charge, the net-baryon, and the net-strangeness in heavy-ion collisions, are crucial for exploring the QCD phase diagram. In this paper, these correlations are investigated using net-proton number (as a proxy for the net-baryon), net-kaon number (for the net-strangeness), and net-charged particle number in Pb-Pb collisions at $\sqrt{s_{NN}}$ = 5.02 TeV with the ALICE detector. The observed correlations deviate from the Poissonian baseline, with a more pronounced deviation at LHC energies than at RHIC. Theoretical calculations of the Thermal-FIST hadron resonance gas model, HIJING, and EPOS LHC event generators are compared with experimental results, where a significant impact of resonance decays is observed. Thermal-FIST calculations under the grand canonical and canonical ensembles highlight significant differences, underscoring the role of local charge conservation in explaining the data. Recent lattice QCD studies have demonstrated that the magnetic field generated by spectator protons in heavy-ion collisions affects susceptibility ratios, in particular those related to the net-electric charge and the net-baryon numbers. The experimental findings are in qualitative agreement with the expectations of lattice QCD.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2025

Measurement of $\nu_\mu$ CC Interactions With Two-Proton Final State in MINERvA

This dissertation presents a measurement of charged–current (CC) muon–neutrino interactions with exactly two protons and no pions in the final state (CC~$2p\,0\pi$), using data collected by the MINERvA detector in the NuMI medium–energy beam at Fermilab. Such two–proton topologies are a sensitive probe of nuclear dynamics in the few–GeV regime, including multi–nucleon correlations (npnh, notably $2p2h$) and intranuclear final–state interactions (FSI) such as pion absorption and nucleon rescattering. A precise experimental characterization of these processes is essential both for neutrino–interaction theory and for reducing systematic uncertainties in oscillation experiments that rely on accurate modeling of neutrino–nucleus interactions. Events are selected by requiring a $\nu_\mu$ CC interaction with a reconstructed $\mu^-$ and two proton tracks originating from a common vertex in MINERvA’s finely segmented scintillator tracker, with no reconstructed mesons. Muon charge and momentum are constrained by matching to the MINOS Near Detector, while proton identification exploits energy–loss profiles and stopping–proton features. Backgrounds from pion–producing channels that enter the signal region through FSI or reconstruction effects are constrained with data–driven sidebands (Michel–electron and isolated–cluster “blob” samples) and tuned via a simultaneous fit across signal and sideband regions. To correct detector resolution and acceptance effects, the analysis employs iterative Bayesian unfolding with extensive validation: statistical pseudo–experiments, and robustness checks against generator systematic “universes” and additional strong shape warps. Single–differential cross sections are reported for three observables tailored to the two–proton final state: the opening–angle cosine $\cos\!\left(\theta_{pp}\right)$, the leading–proton momentum, and the subleading–proton momentum. Systematic uncertainties include contributions from neutrino flux, interaction modeling (e.g., npnh and resonance parameters, pion FSI), and detector response (calibration, reconstruction efficiencies). The resulting distributions provide targeted constraints on the interplay of multi–nucleon dynamics and FSI that shape CC~$2p\,0\pi$ final states on hydrocarbon. Comparisons to modern GENIE–based simulations highlight kinematic regions where model components require refinement. These measurements thus inform generator tuning and improve the reliability of neutrino–energy reconstruction strategies for current and future long–baseline oscillation programs.

Syrotenko, Vladyslav S. [Tufts U.]↗

DOE OSTI2023

The Extension of the Hauser-Feshbach Fission Fragment Decay Model to Multi-chance Fission and its Application to 239 Pu

The Hauser-Feshbach fission fragment decay model, HF3D, calculates the statistical decay of fission fragments through both prompt and delayed neutron and γ-ray emissions in a deterministic manner. While previously limited to the calculation of only first-chance fission, the model has recently been extended to include multi-chance fission, up to neutron incident energies of 20 MeV. The deterministic decay takes as input prescission quantities–fission probabilities, pre-fission neutron energies, and the average energy causing fission– and post-scission quantities–yields in mass, charge, total kinetic energy, spin, and parity. From those fission fragment initial conditions, the full decay is followed through both prompt and delayed particle emissions. The evaporation of the prompt neutrons and γ rays is calculated through the Hauser-Feshbach statistical theory, taking into account the competition between neutron and γ-ray emission, conserving energy, spin, and parity. The delayed emission is taken into account using time-independent calculation using decay data. This whole formulation allows for the calculation of prompt neutron and γ-ray properties, such as multiplicities and energy distributions, both independent and cumulative fission yields, and delayed neutron observables, in a consistent framework. Here, we describe the implementation of multi-chance fission into the HF 3 D model, and show an example of prompt and delayed quantities beyond first-chance fission, using the example of neutron-induced fission on 239 Pu. This expansion represents significant progress in consistently modeling the emission of prompt and delayed particles from fissile systems.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2022

Measurement of Charged Current Inclusive $\bar{V}_\mu$ Interactions and 2p2h Contribution Using the NOvA Near Detector

More precise measurements of the scattering of antineutrinos on nuclei in the few GeV region of incident energy, $E_{\nu}$, can reveal new aspects of $v/\bar{v}$ interactions and of nuclear structure, while providing information crucial to continued progress by neutrino oscillation experiments. This Thesis reports an investigation of charged current $\bar{v}_\mu$ interactions in the predominantly hydrocarbon medium of the NOvA Near Detector. The data are obtained with the detector exposed to a narrow-band $\bar{v}$ µ beam with spectral peak at E ν = 2.0 GeV, for a total accumulated exposure of 12.5×10$^{20}$ protons-on-target. The analysis expresses results in terms of three-momentum transfer,|$\vec{q}$| and available hadronic energy, $E$ avail . These variables approximate (q 0 , |$\vec{q}$|), the variables used in theoretical treatments of lepton scattering on multi-nucleon systems such as in 2-particle-2-hole (2p2h) processes. This Thesis delivers two core measurements: Firstly, the double-dierential cross section $d^2σ/d|\vec{q} |dE_{avail}$ for inclusive CC $\bar{v}_\mu$ interactions in the NOvA detector medium is obtained. The cross section has a roughly gaussian shape in its projection onto |$\vec{q}$|, while being largely concentrated at values of $E$ avail below 100 MeV. The single diferential cross sections dσ/d|$\vec{q}$| and dσ/dE avail are also obtained, and are compared to predictions based on the GENIE v3.0.6 neutrino generator augmented with four different implementations of 2p2h reactions. Secondly, the contribution of 2p2h reactions to the CC inclusive scattering sample is determined. Its presence is characterized in terms of double-differential and single-differential cross sections. The latter 2p2h distributions are compared to predictions from two experimental data-tune models and from two theory-based models, namely the SuSAv2 model and the Valencia model. Both of the theoretical models underpredict the measured cross-section strength and predict a shape for dσ/d|$\vec{q}$| that is flatter than the measured shape. Thus, this Thesis provides new information about CC antineutrino-nucleus scattering in the vicinity of Eν ~ 2 GeV, and it highlights improvements that are needed in theoretical treatments of 2p2h reactions.

43 PARTICLE ACCELERATORS↗

DOE OSTI2022

Four-dimensional emittance measurement at the Spallation Neutron Source

A coasting hadron beam with an elliptical transverse profile, uniform charge density, and small transverse four-dimensional (4D) emittance could improve accelerator performance in several contexts. A phase space painting method to generate such a distribution is being tested in the Spallation Neutron Source (SNS) accumulator ring. A critical component of these efforts is to measure the 4D emittance of the beam during accumulation. The 4D emittance can be reconstructed from measured beam profiles in two ways: in the multi-optics method, the optics between a reconstruction and measurement location are varied; in the fixed-optics method, multiple measurement locations are used without modifying the optics. The fixed-optics method is faster but can lead to large uncertainty in the reconstructed 4D emittance. In this paper, we implement a variant of the multi-optics method using the four available wire-scanners near the SNS target. We also modify the wire-scanner region to reduce the uncertainty of the fixed-optics method. We then demonstrate the usefulness of the fixed-optics method by reconstructing the 4D emittance evolution during accumulation in the SNS ring.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2020

Spatial and momentum imaging of the pion and kaon

We determine the leading Fock state light front wave functions (LFWFs) of the pion and kaon via light front projections of the covariant Bethe-Salpeter wave function. Using these LFWFs we study the multidimensional images of the valence quarks in the pion and kaon that are provided by their generalized parton distribution functions (GPDs) and transverse momentum dependent parton distribution functions (TMDs). Moments of the GPDs are taken to obtain the electromagnetic and gravitational form factors of the pion and kaon, and comparisons to available experimental and lattice data are made. Highlights from this study include predictions that the mean-squared impact parameter for the quarks in the pion and kaon are: ( b T 2 ) u π = 0.11 fm 2 , ( b T 2 ) s K = 0.08 fm 2 , and ( b T 2 ) u K = 0.13 fm 2 , and therefore the s quark in the kaon is much closer to the center of transverse momentum than the u quark. From the electromagnetic and gravitational form factors we find that the light-cone energy radii are about 60% smaller than the light-cone charge radii for each quark sector in the pion and kaon. A quantitative measure of the importance of the leading Fock state is obtained via comparison with a full Dyson-Schwinger equations calculation (containing an infinite tower of Fock states) for the pion form factor.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2021

Observation of the Exotic Isotope 13 F Located Four Neutrons beyond the Proton Drip Line

A 13 F resonance was observed following a charge-exchange reaction between a fast 13 O beam and a 9 Be target. The resonance was found in the invariant-mass distribution of 3p+ 10 C events and probably corresponds to a 5/2 + excited state. The ground state was also expected to be populated, but was not resolved from the background. The observed level decays via initial proton emissions to both the ground and first 2 + state of 12 O, which subsequently undergo 2p decay. In addition there may also be a significant proton decay branch to the second 2+ level in 12 O. The wavefunction associated with the observed level may be collectivized due to coupling to the continuum as is it located just above the threshold for proton decay to the second $2^{+}_{2}$ state of 12 O.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2024

Search for baryon junctions in e+A collisions at the electron ion collider

Constituent quarks in a nucleon are the essential elements in the standard “quark model” associated with the electric charge, spin, mass, and baryon number of a nucleon. Quantum chromodynamics (QCD) describes nucleon as a composite object containing current quarks (valence quarks and sea (anti-)quarks) and gluons. These subatomic elements and their interactions are known to contribute in complex ways to the overall nucleon spin and mass. In the early development of QCD theory in the 1970s, an alternative hypothesis postulated that the baryon number might manifest itself through a non-perturbative configuration of gluon fields forming a Y-shaped topology known as the gluon junction. In this work, we propose to test such hypothesis by measuring (i) the Regge intercept of the net-baryon distributions for e+(p)Au collisions, (ii) baryon and charge transport in the isobaric ratio between e+Ru and e+Zr collisions, and (iii) target flavor dependence of proton and antiproton yields at large rapidity, transported from the hydrogen and deuterium targets in e+p(d) collisions. Our study indicates that these measurements at the EIC can help determine what carries the baryon number.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2020

Higher order cumulants of net baryon-number distributions at non-zero μ

Using recent results on higher order cumulants of conserved charge fluctuations from lattice QCD, we construct mean, variance, skewness, kurtosis, hyper-skewness and hyper-kurtosis of net-baryon number distributions for small baryon chemical potentials μ B . For the strangeness neutral case ( μ S = 0) at fixed ratio of electric charge to baryon number density ( n Q n B = 0.4 ), which is appropriate for a comparison with heavy ion collisions, we present results for κ B σ 2 B , S B σ 3 B / M B , κ H B σ 4 B and S H B σ 5 B / M B on the crossover line for the chiral transition, T pc ( μ B ). Furthermore, continuum extrapolations for this pseudo-critical transition line have recently been reported by HotQCD up to baryon chemical potentials μ B ≃ 300 MeV [A. Bazavov, et al., Chiral crossover in QCD at zero and non-zero chemical potentials, Phys. Lett. B 795 (2019) 15–21. arXiv:1812.08235 .]. These cumulant ratios are of direct relevance for comparisons with corresponding ratios measured by STAR in the BES-I and II runs at beam energies s NN ≥ 20 GeV . In particular, we point out that recent high statistics results on skewness and kurtosis of net-baryon number distributions obtained by STAR at s NN = 54.4 GeV put strong constraints on freeze-out parameters and are consistent with predictions from thermal QCD.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2020

Back-to-back relative-excess observable to identify the chiral magnetic effect

Background: The chiral magnetic effect (CME) is extensively studied in heavy-ion collisions at RHIC and LHC. In the commonly used reaction-plane (RP)-dependent, charge-dependent azimuthal correlator ($Δ_γ$), both the close and back-to-back pairs are included. Many backgrounds contribute to the close pairs (e.g., resonance decays, jet correlations), whereas the back-to-back pairs are relatively free of those backgrounds. Purpose: In order to reduce those backgrounds, we propose a new observable, which only focuses on the back-to-back pairs, namely, the relative back-to-back opposite-sign over same-sign pair excess ($r_{BB}$) as a function of the pair azimuthal orientation with respect to the RP ($φ_{BB}$). Methods: We use analytical calculations and toy model simulations to demonstrate the sensitivity of $r_{BB}(φ_{BB})$ to the CME and its insensitivity to backgrounds. Results: With finite CME, the $φ_{BB}$ distribution of $r_{BB}$ shows a clear characteristic modulation. Its sensitivity to background is significantly reduced compared to the previous $Δ_γ$ observable. The simulation results are consistent with our analytical calculations. Conclusions: In this work, our studies demonstrate that the $r_{BB}(φ_{BB})$ observable is sensitive to the CME signal and rather insensitive to the resonance backgrounds.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2021

Temperature Effect of Cesium Exchange onto Crystalline Silicotitanate in AP-107 and AP-105 Hanford Tank Wastes and Two Simulants

Washington River Protection Solutions, LLC (WRPS) is charged with the development of the Tank Side Cesium Removal (TSCR) system to process Hanford tank waste supernates in preparation for vitrification. In addition to a filtration step, TSCR will remove cesium (Cs) using ion exchange columns filled with crystalline silicotitanate (CST) ion exchange media. CST is produced by Honeywell UOP, LLC. The documented safety analysis (DSA) developed for the TSCR system limits a single column loading to 141,600 Ci 137 Cs. Given a 137 Cs isotopic mass fraction of 20% and the planned CST bed size of 596 L (157.5 gal) in a TSCR column, this equates to 0.10 mmole Cs per g CST (Cs distribution coefficient, K d , 1400 mL/g). Factors that influence Cs uptake by CST include (but are not limited to) (1) CST production (lot-to-lot variations), (2) contact temperature, (3) contact duration, (4) competitors in the tank waste feed, (5) anionic composition of the tank waste feed, and (6) the 137 Cs isotopic mass fraction (differs slightly among tank wastes and decreases with time).

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2024

Transversity PDFs of the proton from lattice QCD with physical quark masses

We present a lattice QCD calculation of the transversity isovector- and isoscalar-quark parton distribution functions (PDFs) of the proton utilizing a perturbative matching at next-to-leading-order (NLO) accuracy. Additionally, we determine the isovector and isoscalar tensor charges for the proton. In both calculations, the disconnected contributions to the isoscalar matrix elements have been ignored. The calculations are performed using a single ensemble of N f = 2 + 1 highly improved staggered quarks simulated with physical-mass quarks and a lattice spacing of a = 0.076 fm . The Wilson-clover action, with physical quark masses and smeared gauge links obtained from one iteration of hypercubic smearing, is used in the valence sector. Using the NLO operator product expansion, we extract the lowest four to six Mellin moments and the PDFs via a neural network from the matrix elements in the pseudo-PDF approach. In addition, we calculate the PDFs in the quasi-PDF approach with hybrid-scheme renormalization and the recently developed leading-renormalon resummation technique, at NLO with the resummation of leading small- x logarithms. Published by the American Physical Society 2024

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2021

The DUNE Vertical Drift Photon Detection System

The Deep Underground Neutrino Experiment (DUNE) is a long-baseline neutrino experiment designed to mainly investigate oscillation parameters, supernova physics and proton decay. Its far detector will be composed of four liquid argon time projection chamber (LArTPC) underground modules, in South Dakota-USA, which will detect a neutrino beam produced at Fermilab, 1300 km away, where a near detector will be in place. The second DUNE far detector module, Vertical Drift, will be a single phase LArTPC with electron drift along the vertical axis with two volumes of 13.5 m x 6.5 m x 60 m dimensions separated by a cathode plane. The charge collection will be performed by two anode planes placed at the top and bottom of the module, each composed by stacked layers of a perforated PCB technology with electrode strips. The photon detection system (PDS) will make use of large size X-Arapuca tiles distributed over three detection planes. One plane will consist of a horizontal arrangement of double sided tiles installed on the high voltage cathode plane and two vertical planes, each placed on the longest cryostat membrane walls. A light active coverage of 14.8% over the cathode and 7.4% over the laterals should allow improvements in the low energy physics range that can be probed in DUNE, especially regarding supernova neutrinos (~10 MeV). We present the initial characterization of the Vertical Drift PDS using a Monte Carlo simulation and preliminary studies on its reconstruction capabilities at the MeV scale. The information obtained with the PDS alone should allow determination of a neutrino interaction region with a precision of at least 65 cm for events with deposited energy above 5 MeV and the deposited energy can be reconstructed with precision better than 10%, both at the center of the volume.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2024

Charge-lattice coupling and the dynamic structure of the U–O distribution in UO 2+x

The different structures and behaviors of UO 2+x observed in crystallographic and local structure measurements were examined by extended X-ray absorption fine structure (EXAFS) measurements of pristine UO 2.0 , p + and He 2+ irradiated UO 2.0 , and, at multiple temperatures, bulk U 4 O 9 and U 3 O 7 and thin film U 4 O 9-δ on an epitaxial substrate. The disorder caused by irradiation is mostly limited to increased widths of the existing U–O/U pair distributions, with any new neighbor shells being minor. As has been previously reported, the disorder caused by oxidative addition to U 4 O 9 and U 3 O 7 is much more extensive, resulting in multisite U–O distributions and greater reduction of the U–U amplitude with different distributions in bulk and thin-film U 4 O 9 . This includes the significant spectral feature near R = 1.2 Å for all U 4 O 9 and U 3 O 7 samples fit with a U-oxo type moiety with a U–O distance around 1.7 Å. In addition to indicating that these anomalies only occur in mixed valence materials, this work confirms the continuous rearrangement of the U–O distributions from 10 to 250 K. Although these variations of the structure are not observed in crystallography, their prominence in the EXAFS indicates that the dynamic structure underlying these effects is an essential factor of these materials.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗