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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 163 records · Page 9
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Achilles and GENIE Model Comparisons Between Quasi-Elastic Proton Exclusive Events in DUNE PRISM ND-LAr

In this study, we analyze simulated CCQE proton exclusive events in DUNE s ND-LAr using Achilles and GENIE Monte Carlo event generators. We generate events using muon neutrino exclusive flux files of DUNE s on-axis and 20m off-axis PRISM positions and compare various kinematics of proton exclusive events between the event generators. Events are further analyzed in categories according to the number of final-state protons. This study was motivated by QE s dominance in statistics for off-axis events over other channels in which off-axis events are very useful for characterizing DUNE s flux. Furthermore, our motivation for comparing results between generators is driven by off-axis QE neutrino spectra peaking below 1 GeV. In this region, many low-energy proton events are produced in which models have been shown to have disagreements.

43 PARTICLE ACCELERATORS↗
DOE OSTI2021

Proton-Coupled Group Transfer Enables Concerted Protonation Pathways Relevant to Small-Molecule Activation

The mechanistic identification of Nature's use of concerted reactions, in which all bond-breaking and bond-making occurs in a single step, has inspired rational designs for artificial synthetic transformations via pathways that bypass high energy intermediates that would otherwise be thermodynamically and kinetically inaccessible. Here, we electrochemically activate an organometallic Ruthenium(II) complex to show that, in acetonitrile solutions, the movement of protons from weak Brønsted acids, such as water and methanol, is coupled with the transfer of its negatively charged counterpart to carbon dioxide (CO 2 ) - a process termed proton-coupled group transfer - to stoichiometrically produce a metal-hydride complex and a carbonate species. These previously unidentified pathways have played key roles in CO 2 and proton reduction catalysis by enabling the generation of key intermediates such as hydrides and metallocarboxylic acids, while its applicability to carbon acids may provide alternative approaches in the electrosynthesis of chemical commodities via alkylation and carboxylation reactions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Theory and Simulation of Metal–Insulator–Semiconductor (MIS) Photoelectrodes

A metal–insulator–semiconductor (MIS) structure is an attractive photoelectrode-catalyst architecture for promoting photoelectrochemical reactions, such as the formation of H 2 by proton reduction. The metal catalyzes the generation of H 2 using electrons generated by photon absorption and charge separation in the semiconductor. The insulator layer between the metal and the semiconductor protects the latter element from photo-corrosion and, also, significantly impacts the photovoltage at the metal surface. Understanding how the insulator layer determines the photovoltage and what properties lead to high photovoltages is critical to the development of MIS structures for solar-to-chemical energy conversion. Herein, we present a continuum model for charge-carrier transport from the semiconductor to the metal with an emphasis on mechanisms of charge transport across the insulator. The polarization curves and photovoltages predicted by this model for a Pt/HfO 2 /p-Si MIS structure at different HfO 2 thicknesses agree well with experimentally measured data. The simulations reveal how insulator properties (i.e., thickness and band structure) affect band bending near the semiconductor/insulator interface and how tuning them can lead to operation closer to the maximally attainable photovoltage, the flat-band potential. This phenomenon is understood by considering the change in tunneling resistance with insulator properties. The model shows that the best MIS performance is attained with highly symmetric semiconductor/insulator band offsets (e.g., BeO, MgO, SiO 2 , HfO 2 , or ZrO 2 deposited on Si) and a low to moderate insulator thickness (e.g., between 0.8 and 1.5 nm). Beyond 1.5 nm, the density of filled interfacial trap sites is high and significantly limits the photovoltage and the solar-to-chemical conversion rate. These conclusions are true for photocathodes and photoanodes. This understanding provides critical insight into the phenomena enhancing and limiting photoelectrode performance and how this phenomenon is influenced by insulator properties. The study gives guidance toward the development of next-generation insulators for MIS structures that achieve high performance.

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

Validation of ablation model for polyethylene using pulsed x-ray and proton exposures

The surface erosion of polyethylene is interrogated using pulsed x rays at the Z Machine (Sandia National Laboratories) and with proton beams at the Gamble II generator (Naval Research Laboratory) to validate a coupled model for volumetric thermal ablation, photoionization, finite-rate decomposition, and molecular recombination of radicals. The intense radiation pulses (up to ∼1014W/m2 over tens of nanoseconds) are used to generate one-dimensional vapor flows with low ionization fractions and a simplified geometry compared to typical laser ablation, allowing for evaluation of the model under local thermal equilibrium conditions. Areal momentum carried by the ensuing uniaxial hydrodynamic shock is used to indicate the extent of ablation. The threshold fluence for ablation is found to be in close correspondence with the bulk melt transition, and reasonable agreement with the model is obtained for peak temperatures in polyethylene up to 5500 K and heating rates up to 1011K/s where thermal decomposition reactions are also active.

Moore, N. W. (ORCID:0000000272259674)↗
DOE OSTI2020

First observation of excited states in the 154 Ce 96 nucleus: Rigid rotation at Z = 58

We report new analysis of the data from measurements of γ radiation following spontaneous fission of 248 Cm and 252 Cf, performed using Eurogam2 and Gammashpere arrays, respectively, has revealed, for the first time, excited states in the neutron-rich nucleus, 154 Ce 96 . Using these fission data we have also improved uncertainties on γ-ray energies in the ground-state bands of several neutron-rich nuclei of the A≈150 mass region. The improved data provided precise systematics of the E exc (4+)/E exc (2+) ratio in the region, which indicates that in the Ce isotopic chain the rigid-rotation limit is reached at the neutron number N=96, two neutrons “later” than in the chain of Nd isotopes. The new results suggest the involvement of the proton 9/2 + [404] extruder orbital in generating nuclear deformation in the A≈150 region, analogous to the known role played by the neutron 11/2 – [505] extruder in this region. The catalytic-type action of both extruders is discussed.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2025

New particle pusher with hadronic interactions for modeling multimessenger emission from compact objects

We propose novel numerical schemes based on the Boris method in curved spacetime, incorporating both hadronic and radiative interactions for the first time. Once the proton has lost significant energy due to radiative and hadronic losses, and its gyroradius has decreased below typical scales on which the electromagnetic field varies, we apply a guiding center approximation (GCA). We fundamentally simulate collision processes either with a Monte-Carlo method or, where applicable, as a continuous energy loss, contingent on the local optical depth. To test our algorithm for the first time combining the effects of electromagnetic, gravitational, and radiation fields including hadronic interactions, we simulate highly relativistic protons traveling through various electromagnetic fields and proton backgrounds. We provide unit tests in various spatially dependent electromagnetic and gravitational fields and background photon and proton distributions, comparing the trajectory against analytic results. We propose that our method can be used to analyze hadronic interactions in black hole accretion disks, jets, and coronae to study the neutrino abundance from active galactic nuclei.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

Beam-beam effects in the Super Proton-Proton Collider

The Supper Proton-Proton Collider is a next-generation hadron collider that is now being designed. A baseline design aims for a peak luminosity of about 1*10^35 cm^-2 s^-1. The focus of this article is the effect of beam-beam interactions which are expected to strongly influence stability in the beams. We start with a discussion of a scheme to generate the crossing angles at the interaction points while also correcting the dispersion thus created. The optics constraints on the achievable \b{eta}* were studied. Weak-strong simulations were performed to study single particle dynamics via tune footprints, frequency map analysis and dynamic aperture calculations. The long-range interactions with the smallest separations are shown to determine the dynamic aperture. Empirical scaling laws for the dependence of the dynamic aperture on the transverse separations and on the number of long-range interactions are found. A tune scan shows several alternative working points with slightly better dynamic aperture than the baseline choice. Finally an option to significantly increase the dynamic aperture by increasing the crossing angle for different choices of \b{eta}* was studied.

43 PARTICLE ACCELERATORS↗
DOE OSTI2022

K S 0 K S 0 and K S 0 K± femtoscopy in pp collisions at s = 5.02 and 13 TeV

The ALICE collaboration has studied neutral kaon pair correlations and neutral kaon - charged kaon correlations generated from 5.02, 7 and 13 TeV proton-proton collisions produced by the CERN Large Hadron Collider. From analyzing this data, we have show a strong suggestion that the a 0 (980) particle generated in these collisions, which decays into these kaon pairs, is a four-quark particle, instead of the usual two and three-quark particles which are normally seen.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

Precision Measurement of the Beam-Normal Single-Spin Asymmetry in Forward-Angle Elastic Electron-Proton Scattering

A beam-normal single-spin asymmetry generated in the scattering of transversely polarized electrons from unpolarized nucleons is an observable related to the imaginary part of the two-photon exchange process. Here we report a 2% precision measurement of the beam-normal single-spin asymmetry in elastic electron-proton scattering with a mean scattering angle of θ lab = 7.9 ° and a mean energy of 1.149 GeV. The asymmetry result is B n = – 5.194 ± 0.067 ( stat ) ± 0.082 (syst) ppm. This is the most precise measurement of this quantity available to date and therefore provides a stringent test of two-photon exchange models at far-forward scattering angles ( θ lab → 0 ) where they should be most reliable.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

Josephson currents in neutron stars

We demonstrate that the interface between S-wave and P-wave paired superfluids in neutron stars induces a neutron supercurrent, a charge-neutral analog of the Josephson junction effect in electronic superconductors. The proton supercurrent entrainment by the neutron superfluid generates, in addition to the neutral supercurrent, a charged current across the interface. Beyond this stationary effect, the motion of the neutron vortex lines responding to secular changes in the neutron star’s rotation rate induces a time-dependent oscillating Josephson current across this interface when proton flux tubes are dragged along with them. We show that such motion produces radiation from the interface once clusters of proton flux tubes intersect the interface. The power of radiation exceeds by orders of magnitude the Ohmic dissipation of currents in neutron stars. As a result, this effect appears to be phenomenologically significant enough to heat the star and alter its cooling rate during the photon cooling era.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

Nanocluster Evolution in D9 Austenitic Steel under Neutron and Proton Irradiation

Austenitic stainless steel D9 is a candidate for Generation IV nuclear reactor structural materials due to its enhanced irradiation tolerance and high-temperature creep strength compared to conventional 300-series stainless steels. But, like other austenitic steels, D9 is susceptible to irradiation-induced clustering of Ni and Si, the mechanism for which is not well understood. This study utilizes atom probe tomography (APT) to characterize the chemistry and morphology of Ni–Si nanoclusters in D9 following neutron or proton irradiation to doses ranging from 5–9 displacements per atom (dpa) and temperatures ranging from 430–683 °C. Nanoclusters form only after neutron irradiation and exhibit classical coarsening with increasing dose and temperature. The nanoclusters have Ni 3 Si stoichiometry in a Ni core–Si shell structure. This core–shell structure provides insight into a potentially unique nucleation and growth mechanism—nanocluster cores may nucleate through local, spinodal-like compositional fluctuations in Ni, with subsequent growth driven by rapid Si diffusion. This study underscores how APT can shed light on an unusual irradiation-induced nanocluster nucleation mechanism active in the ubiquitous class of austenitic stainless steels.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Muon-Neutrino Charged-Current Cross Sections from MicroBooNE: First Simultaneous Measurements of Final States with and without Protons for Muon-Neutrino Scattering on Argon

A detailed understanding of muon neutrino charged-current interactions on argon is crucial to the study of neutrino oscillations in current and future experiments using liquid argon time projection chambers. To help fill this need, MicroBooNE has produced a comprehensive set of cross section measurements which simultaneously probe the leptonic and hadronic systems by dividing the inclusive channel into final states with and without protons. Data-driven model validation utilizing the conditional constraint formalism is employed to detect mismodeling that may bias the nominal flux averaged cross section results, which are extracted with the Wiener-SVD unfolding method. The results are compared to widely used event generator predictions revealing significant mismodeling of final states without protons, possibly due to insufficient treatment of final state interactions. These are first differential muon neutrino-argon cross section measurements made simultaneously for final states with and without protons and provide novel information that will help stimulate the improvement of event generator modeling.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

Flavor diagonal nucleon charges using clover fermions on MILC HISQ ensembles

We present lattice results for the flavor diagonal charges of the proton from the analysis of eight ensembles generated using 2+1+1-flavors of highly improved staggered quarks by the MILC Collaboration. The calculation includes all the needed connected and disconnected contributions to nucleon three-point function. For extracting matrix elements using fits to the spectral decomposition of these correlation functions, two strategies to remove excited state contributions are employed and compared. To renormalize these charges, the 2+1-flavor mixing matrix is calculated in the regularization independent symmetric momentum subtraction intermediate scheme on the lattice. The final results are presented in the $\overline{MS}$ scheme at scale 2 GeV. The axial charges for the proton are $𝑔$$^{𝑢}_{𝐴}$ = 0.781⁢(25), $𝑔$$^{𝑑}_{𝐴}$ =−0.440⁢(39), and $𝑔$$^{𝑠}_{𝐴}$ = −0.055⁢(9); the tensor charges are $𝑔$$^{𝑢}_{𝑇}$ = 0.782⁢(28), $𝑔$$^{𝑑}_{𝑇}$ = −0.195⁢(16), and $𝑔$$^{𝑠}_{𝑇}$ = −0.0016⁢(12); and the scalar charges are $𝑔$$^{𝑢}_{𝑆}$ = 9.39⁢(88), $𝑔$$^{𝑑}_{𝑆}$ = 8.84⁢(93), and $𝑔$$^{𝑠}_{𝑆}$ = 0.37⁢(14). Results for the neutron are given by the 𝑢 ↔ 𝑑 interchange. Results for the sigma terms are 𝜎 𝜋⁢𝑁 | standard = 42⁢(6) MeV from a “standard” analysis and 𝜎 𝜋⁢𝑁 | 𝑁⁢𝜋 = 61⁢(6) MeV from an “𝑁⁢𝜋” analysis that includes the contributions of multihadron 𝑁⁢𝜋 excited states as motivated by chiral perturbation theory. Our preferred value 𝜎 𝜋⁢𝑁 | 𝑁⁢𝜋 is consistent with the phenomenological extraction from 𝜋 −𝑁 scattering data. The strangeness content of the proton, for which the standard analysis is appropriate, is 𝜎 𝑠 | standard = 35⁢(13) MeV.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

Baryon Number Violation Search

Understanding the fundamental forces and symmetries of nature has long been a central goal of particle physics. While the Standard Model (SM) provides a successful framework, it does not guarantee the conservation of baryon number B or lepton number L, thus motivating searches for their violation. Proton decay, a fundamental process violating B, has been at the forefront of experimental searches for decades.The discovery of the weak neutral current in 1973 unified the electromagnetic and weak forces and inspired the creation of Grand Unified Theories (GUTs) that also unify the strong force. In 1974, the first-ever GUT, proposed by Georgi and Glashow, naturally predicted proton decay. This prediction led to an experimental push to validate these theories, and a large underground detector boom was born. Initially designed for proton decay searches, these detectors later proved invaluable to neutrino physics.Although no evidence for proton decay has yet been observed, next-generation large detectors, such as the Deep Underground Neutrino Experiment (DUNE), offer the opportunity to improve on current experimental limits. Utilizing its Liquid Argon Time Projection Chamber (LArTPC) technology, DUNE is positioned to probe rare processes such as proton decay with increased sensitivity.This thesis presents a sensitivity study for the dominant proton decay mode predicted by Supersymmetric GUTs, p → K+ν, utilizing machine learning approaches. Two methods are explored in this thesis: a Boosted Decision Tree (BDT) analysis and a Graphical Neural Network (GNN) analysis with NuGraph. A lifetime limit of 5.36 ± 0.69 × 1033 years for 400 kt-yrs is found using the BDT, while the GNN achieves a lifetime limit of 6.19±1.26×1033 years for 400-kt-yrs. The NuGraph result offers better sensitivity compared to the current limit set by Super-Kamiokande of 5.90 × 1033 while the BDT result offers a slightly lower sensitivity.Additionally, this thesis discusses cross-section work, a first-ever foray into proton decay and atmospheric neutrinos in a vertical drift (VD) DUNE detector, and extensive hardware contributions to the DUNE Far Detector (FD) 1 Module-0, ProtoDUNE-2, which serves as a testbed for the final detector design and installation.

Stokes, Tyler D. [Louisiana State U.] (ORCID:00000↗
DOE OSTI2025

First multi-institutional systematic comparison of the neutron ambient dose equivalent produced by proton therapy systems

Objective. Isochronous cyclotrons, synchrocyclotrons, and synchrotrons are used to accelerate protons for proton therapy. An accurate measurement of neutron doses generated by these accelerators and associated delivery systems and its clinical relevance requires systematic protocols and proper neutron dosimetry for a meaningful assessment. We present the first comprehensive comparison of neutron ambient dose equivalent (H*(10)) produced by clinically operational proton therapy systems. Approach. Treatment plans with 10 cm modulation-depth and ranges of 10 cm (R10M10) and 25 cm (R25M10) were created to cover a 10 × 10 × 10 cm 3 water target. The pencil beam scanning proton therapy machines studied were: two gantry-mounted synchrocyclotrons (Hyperscan, Mevion, half-gantry), two isochronous cyclotrons (ProBeam, Varian, full-gantry), one isochronous cyclotron (Proteus, IBA, full-gantry), and two synchrotrons (PROBEAT, Hitachi, full- and half-gantry). Proton beams were delivered to 30 × 30 × 40 cm 3 plastic water phantoms. WENDI-II and LUPIN-BF3-NP neutron rem-meters were positioned at three angles (0°, 45°, 90°) relative to the beam direction to measure the neutron H*(10) at distances between 50–300 cm from the isocenter. Main results. H*(10) showed dependence on beam energy, machine type, and measurement location. The highest reading was for the gantry-mounted synchrocyclotron, whereas other systems produced approximately comparable neutron doses. In all cases, the H*(10) reduced with distance from the isocenter. The H*(10) drop at 2 m distance compared to that at 0.5 m was a factor of ∼5 for the gantry-mounted synchrocyclotron whereas in other systems the decrease was a factor of 10. The WENDI-II device suffered from dead-time-associated under-estimation of the dose by a factor of ∼2–3 under the synchrocyclotron beam due to its high dose-per-pulse. However, WENDI-II and LUPIN-BF3-NP results were within reasonable agreement in isochronous cyclotron and synchrotron beams, indicating that both devices are suitable for those systems. Significance. Neutron H*(10) is dependent on various parameters including beam energy, measurement location, as well as machine design. Caution must be exercised in choosing the appropriate neutron-dose-measurement device to be used for low-duty-factor, particularly in high-instantaneous-rate proton delivery systems. By delivering the same volumetric proton dose across different machines, this work provides a benchmark for inter-system comparisons and serves as a foundation for future studies.

LUPIN↗
DOE OSTI2025

Electrocatalytic Ammonia Oxidation by Pyridyl-Substituted Ferrocenes

Ammonia (NH 3 ) is a promising carbon-free fuel when prepared from sustainable resources. First-row transition metal electrocatalysts for ammonia oxidation are an enabling technology for sustainable energy production. We describe electrocatalytic ammonia oxidation using robust molecular complexes based on Earth-abundant iron. Electrochemical studies of ferrocenes with covalently attached pyridine arms reveal facile ammonia oxidation in DMSO (2.4 M NH 3 ) with modest overpotentials (η = 770–820 mV) and turnover frequencies (125–560 h –1 ). Experimental and computational studies indicate that the pendant pyridyl base serves as an H-bond acceptor with an N–H bond of ammonia that transfers a proton to the pyridine following oxidation by the attached ferrocenium moiety in a proton-coupled electron transfer (PCET) step. This generates an amidyl (•NH 2 ) radical stabilized via H-bonding to a pendant pyridinium moiety that rapidly dimerizes to hydrazine (H 2 N–NH 2 ), which is easily oxidized to nitrogen (N 2 ) at the glassy carbon working electrode. This report identifies a general strategy to oxidize ammonia via H-bonding to a base (B:), thereby activating [B···H-NH 2 ] toward PCET by a proximal oxidant to form [BH···NH 2 ] +/• radical cations, which are susceptible to dimerization to form easily oxidized hydrazine.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Regeneration of Benzimidazole-Based Organohydrides Mediated by Ru Catalysts

Benzimidazole-based organohydrides (BIHs) are versatile hydride, electron, and proton donors in a variety of artificial photosynthetic systems for the generation of solar fuels. Currently, BIHs are often used in stoichiometric rather than catalytic processes. The catalytic regeneration of BIHs from their oxidized form (BI + ) is an urgent necessity in order to allow the development of recyclable systems and devices, but viable examples are scarce and require large overpotentials. Here, in this study, we report the electrocatalytic regeneration of a series of BIHs with varying hydricities, promoted by a ruthenium half-sandwich complex, [(HMB)Ru(bpy)(H)]+ (HMB = η 6 -C 6 Me 6 , bpy = 2,2′-bipyridine), in the presence of tributylammonium (HNBu 3 + ) as a proton source. This metal hydride was generated in situ from the 2e - reduction/protonation of the corresponding solvento-complex. In comparison to the direct cathodic reduction of BI + in the presence of HNBu 3 + , the use of this ruthenium catalyst allowed efficient regeneration of BIHs at less negative potentials, with Faradaic efficiencies up to 80% and significantly higher conversion yields due to the circumvention of the dimerization pathway and the stepwise reduction and protonation reactions. Finally, the thermodynamic challenges involved in the regeneration of very hydridic BIHs mediated by Ru hydride catalysts were examined.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗