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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 325 records · Page 18
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Insights into the emergence of mass from studies of pion and kaon structure

There are two mass generating mechanisms in the standard model of particle physics (SM). One is related to the Higgs boson and fairly well understood. The other is embedded in quantum chromodynamics (QCD), the SM’s strong interaction piece; and although responsible for emergence of the roughly 1 GeV mass scale that characterises the proton and hence all observable matter, the source and impacts of this emergent hadronic mass (EHM) remain puzzling. As bound states seeded by a valence-quark and -antiquark, pseudoscalar mesons present a simpler problem in quantum field theory than that associated with the nucleon. Consequently, there is a large array of robust predictions for pion and kaon properties whose empirical validation will provide a clear window onto many effects of both mass generating mechanisms and the constructive interference between them. This has now become significant because new-era experimental facilities, in operation, construction, or planning, are capable of conducting such tests and thereby contributing greatly to resolving the puzzles of EHM. These aspects of experiment, phenomenology, and theory, along with contemporary successes and challenges, are reviewed herein. In addition to providing an overview of the experimental status, we focus on recent progress made using continuum Schwinger function methods and lattice-regularised QCD. Further, advances made using other theoretical tools are also sketched. Our primary goal is to highlight the potential gains that can accrue from a coherent effort aimed at finally reaching an understanding of the character and structure of Nature’s Nambu–Goldstone modes.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2020

Re-evaluation of the TSL for Yttrium Hydride

Yttrium hydride (YH x ) is of interest as a high-temperature moderator material in advanced nuclear reactor systems because of its superior ability to retain hydrogen at elevated temperatures. Thermal neutron scattering laws (TSL) for hydrogen bound in yttrium hydride (H-YH 2 ) and yttrium bound in yttrium hydride (Y-YH 2 ) were previously evaluated by Naval Nuclear Laboratory using the ab initio approach and released in ENDF/B-VIII.0. In that work, density functional theory, incorporating the generalized gradient approximation (GGA) for the exchange-correlation energy, was used to simulate the face-centered cubic structure of YH 2 and calculate the interatomic Hellmann-Feynman forces for a 2×2×2 supercell containing 96 atoms. Lattice dynamics calculations using PHONON were used to determine the phonon density of states. The calculated phonon density of states for H and Y in YH 2 were then used to prepare H-YH 2 and Y-YH 2 TSL evaluations, in the incoherent approximation, using the LEAPR module of NJOY. In addition, elastic scattering was assumed to be incoherent for both H and Y. While the incoherent elastic scattering approximation is appropriate for H-YH 2 , it introduces an undesirable approximation for Y-YH 2 . In this work, we re-evaluate the TSL for Y-YH 2 using FLASSH (Full Law Analysis Scattering System Hub). Y-YH 2 is evaluated using the FLASSH generalized coherent elastic scattering capability in order to capture the Bragg peaks associated with the YH 2 crystal structure which were neglected in the prior NJOY-based evaluation due to limitations in LEAPR. An experimental approach to validate the Y-YH 2 TSL using neutron transmission measurements is discussed.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2026

Structure and Dynamics of Imidazolium in an Ionic Liquid-PEGDA Iongel via IR, 2D-IR, and NMR Spectroscopy

Fourier transform infrared (FTIR) absorption spectroscopy, ultrafast two-dimensional infrared (2D-IR) spectroscopy, nuclear magnetic resonance (NMR) spectroscopy, and density functional theory (DFT) calculations show that, in iongels composed of 1-ethyl-3-methylimidazolium bis(trifluoromethyl\-sulfonyl)imide ([C 2 C 1 Im][Tf 2 N]}) and cross-linked poly(ethylene glycol)diacrylate (cl-PEGDA), imidazolium cations solvate PEGDA chains in tight and loose complexes. H/D isotope substitution at the 2-position of the imidazolium ring simplifies the CH-stretching vibrational bands. Tight complexes are characterized by stronger, directional hydrogen bonding interactions between the 2-position of the imidazolium ring and the ethereal oxygens. The loose complexes resemble bulk ionic liquid (IL) non-specifically perturbed by the PEGDA chains.

ionic liquids, carbon dioxide, cross-linked PEGDA,↗
DOE OSTI2025

A Post-translational Histidine–Histidine Cross-Link Enhances Enzymatic Oxygen Reduction Activity with Greater pH Adaptability

Cross-linked protein residues exist as enzyme cofactors to enable or enhance catalytic activities. Despite their importance in nature, the chemical identity of the cross-links is limited to certain amino acid combinations, whose function and the formation mechanism remain insufficiently understood due to the difficulty in isolating native enzymes without the cross-links. Herein, we report the formation and characterization of both His-Tyr and His-His cross-links under oxidative enzymatic turnover conditions in L29H/F33Y/F43H Mb, a structural and functional model of heme-copper oxidase (HCO). The connectivity of the cross-link was characterized as Ne ε2 (His29)-Cd δ2 (His43) by mass spectrometry (LC-MS/MS) and nuclear magnetic resonance (NMR). Interestingly, formation of the cross-link significantly enhances the oxygen reduction activity of the enzyme at neutral or basic pH with higher product specificity. X-ray crystallography has identified a novel Tyr-His cross-link through a Tyr-O-His linkage. Our mechanistic studies indicate the involvement of high-valent heme-iron and the neighboring tyrosine in an oxidative self-processing pathway to generate the cross-link. In conclusion, this work serves as a new example while providing insights into the enzyme cross-link formation, allowing the design of artificial biocatalysts containing these novel cross-links with higher activity and pH adaptability.

Liu, Yiwei [Univ. of Texas, Austin, TX (United Sta↗
DOE OSTI2020

History of Ultrasonic Inspection of High-Level Waste Tanks at SRS - 20220

The Liquid Waste Disposition Projects (LWDP) Structural Authority and Inspection Engineering Support Group has teamed with the Materials Science and Technology Non-destructive Evaluation Group of Savannah River National Laboratory (SRNL) to implement a comprehensive In-Service Inspection (ISI) program for the High-Level Waste (HLW) tanks in the sites tank farms. The purpose of this program is to demonstrate the structural and leak integrity of the tanks to maintain the function of waste containment throughout the desired service life. Four types of waste tanks were constructed at Savannah River Site (SRS) from 1951 thru 1981 to store radioactive nuclear waste from the separations process. The Type I, II and III are carbon steel cylindrical tanks with varying degrees of access to the side walls and very limited access to the tank bottom. The tanks contain 750,000 to 1.3 million gallons of waste and are buried or backfilled with soil. The tanks are 75'-85' in diameter and 24'-33' from tank bottom to the tank roof. Inspection of the HLW tanks is made difficult by radiation, contamination, and small access openings. Through the years these challenges have been overcome by progressive improvements to programs and equipment resulting in the sophisticated wall crawler Ultrasonic Testing (UT) technology of today. A formal inspection program was developed and put in service in 1972. UT thickness measurements were first made in 1967 and 1969 of selected waste tanks using an analog-type instrument to measure the thickness of the carbon steel walls. Routine inspections for thinning were performed from 1972-1985 and then discontinued because no thinning had been observed and this technique could not detect pitting or cracking. UT inspections resumed in 1994 using a sophisticated robotic wall crawler with UT technology capable of detecting thinning, cracking and pitting. The current program focuses on the newer Type III tanks that are used primarily for storage. The program was upgraded in 2003 to include selected regions of the tank wall, secondary wall and annulus floor on a 7 to 10-year frequency. The facility is currently in its third cycle of tank inspections. Thus far, there have been no reportable indications of service induced degradation. This result provides assurance that the chemistry control program has been effective at mitigating corrosion and that the tanks remain structurally sound even after more than 40 years of service. This paper will present the UT technology first used at SRS and the evolution to the current systems and their capabilities. Additionally, plans for equipment upgrades that will improve the extent of inspection will be discussed. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2024

Embedded Fiber Optic Sensors in Structural Materials for Sensing in Extreme Environments

This slide deck presents the research results in embedding fiber optic sensors in structural materials. Fiber optic sensors were embedded in stainless steel and nickel via electric field assisted sintering. The embedded sensors were evaluated in terms of fiber integrity, fiber-matrix bonding, fiber functionality, mechanical properties, and machinability.

36 - MATERIALS SCIENCE↗
DOE OSTI2024

Crystal structure of perfluorononanoic acid, C 9 HF 17 O 2

The crystal structure of perfluorononanoic acid (PFNA) was solved via parallel tempering using synchrotron powder diffraction data obtained from the Brockhouse X-ray Diffraction and Scattering (BXDS) Wiggler Lower Energy (WLE) beamline at the Canadian Light Source. PFNA crystallizes in monoclinic space group P2 1 /c (#14) with lattice parameters a = 26.172(1) Å, b = 5.6345(2) Å, c = 10.9501(4) Å, and β = 98.752(2)°. The crystal structure is composed of dimers, with pairs of PFNA molecules connected by hydrogen bonds via the carboxylic acid functional groups. The Rietveld-refined structure was compared to a density functional theory-optimized structure, and the root-mean-square Cartesian difference was larger than normally observed for correct powder structures. The powder data likely exhibited evidence of disorder which was not successfully modeled.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗
DOE OSTI2024

Diffusion quantum Monte Carlo approach to the polaritonic ground state

Making and using polaritonic states (i.e., hybrid electron-photon states) for chemical applications has recently become one of the most prominent and active fields that connects the communities of chemistry and quantum optics. Modeling of such polaritonic phenomena using ab initio approaches calls for new methodologies, leading to the reinvention of many commonly used electronic structure methods, such as Hartree-Fock, density functional, and coupled cluster theories. Here in this work, we explore the formally exact diffusion quantum Monte Carlo approach to obtain numerical solutions to the polaritonic ground state during the dissociation of the H 2 molecular system. Here, we examine various electron-nuclear-photon properties throughout the dissociation, such as changes to the minimum of the cavity Born-Oppenheimer surface, the localization of the electronic wave function, and the average mode occupation. Finally, we directly compare our results to that obtained with state-of-the-art, yet approximate, polaritonic coupled cluster approaches.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2020

Structural, Criticality, and Radiation Dose Calculations to support SNF Loading into a DOE Standard Canister

The DOE Standard Canister Demonstration Project includes the development of an internal support structure (ISS) for the 4.6-m long and 45.7-cm diameter canister. This study presents structural evaluations, criticality safety assessments, and dose rate calculations conducted within the scope of the ISS design process to support smooth canister loading operations and to ensure safe storage, transportation, and disposal of Peach Bottom 1 Core II (PB2) and Fort St. Vrain (FSV) SNF, currently stored at the CPP-603 facility of the INL. The ISS includes a 316L stainless steel basket that holds twelve PB2 SNF rods. Further, six individual, 78.7-cm long, 316L stainless steel columns are equally spaced and welded to the inner canister wall at the lower end of the shell. These columns represent the FSV basket and can hold one FSV SNF element. An A92014 T6 aluminum spacer disc is bolted to the bottom plate of the PB2 basket to vertically restrain the FSV SNF element after the PB2 basket is placed inside the canister on top of the FSV basket. The structural evaluations of the ISS followed applicable ASME BPVC.III.3 guidelines and included finite element (FE) analyses of the PB2 basket structure; analyses of welds and bolds; buckling analyses of selected components, and acceptability assessments of the expected basket deformations under loading operations. The criticality safety assessments used the Monte Carlo N-Particle (MCNP) software architecture version 6.2 including ENDF/B-V continuous energy cross-section libraries, considering intact SNF in a single storage overpack or two multi-storage overpack configurations, and intact or failed SNF configured for disposal. The dose rate computations are based on source terms taken from the DOE Spent Fuel Database. The isotopic composition was decay corrected for the year 2022 using the ORIGEN module in the SCALE suite. A 19-group photon spectrum and 27-group neutron-source spectra were generated and used in MCNP to calculate estimated dose-equivalent rates, both on DOE Standard Canister contact and at a radial distance of from the canister surface. The results of this study indicate a structurally sound system that can uphold its criticality safety functions throughout its intended operational phases. Further, they increase confidence that sufficient radiological protection is technically achievable.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2021

Expanding the momentum field of view in angle-resolved photoemission systems with hemispherical analyzers

In photoelectron spectroscopy, the measured electron momentum range is intrinsically related to the excitation photon energy. Low photon energies <10 eV are commonly encountered in laser-based photoemission and lead to a momentum range that is smaller than the Brillouin zones of most materials. This can become a limiting factor when studying condensed matter with laser-based photoemission. An additional restriction is introduced by widely used hemispherical analyzers that record only electrons photoemitted in a solid angle set by the aperture size at the analyzer entrance. Here, we present an upgrade to increase the effective solid angle that is measured with a hemispherical analyzer. We achieve this by accelerating the photoelectrons toward the analyzer with an electric field that is generated by a bias voltage on the sample. Our experimental geometry is comparable to a parallel plate capacitor, and therefore, we approximate the electric field to be uniform along the photoelectron trajectory. With this assumption, we developed an analytic, parameter-free model that relates the measured angles to the electron momenta in the solid and verify its validity by comparing with experimental results on the charge density wave material TbTe3. By providing a larger field of view in momentum space, our approach using a bias potential considerably expands the flexibility of laser-based photoemission setups.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Multiphysics FISPACT-II and TENDL-2019 simulation: neutron-induced damage metrics

Nuclear interactions can be the source of atomic displacement, irradiation-induced defects and transmutation in structural materials. Such quantities are derived from, or can be correlated to, nuclear kinematic simulations of primary atomic energy distributions spectra and the quantification of the numbers of secondary defects produced per primary as a function of the available recoils, residual and emitted, energies. Recoil kinematics of neutral, residual, gas, proton, alpha particle emissions are now more rigorously treated based on recent, complete and enhanced nuclear data parsed in state-of-the-art processing tools. Defect production metrics are the starting point in the complex problem of correlating and simulating the behaviour of materials under irradiation, as experimental information is rare or scattered. Detailed, segregated primary knock-on-atom metrics are now becoming available as the starting point of further simulation processes of isolated and clustered defects in material lattices. This allows more materials, lattices, neutron incident energy ranges, and irradiation conditions to be explored with sufficient data to adequately cover both standard and novel applications and materials: the broader reactor applications landscape. The damage metrics of of materials are systematically explored under typical but different reactor's type environment. The inventory code FISPACT-II combined with the enhanced nuclear data forms of the TENDL-2019 libraries allow one to not only calculate dpa from mostly scattering events but to also properly predict gas production, nuclear heating and transmutation under the same conditions.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2024

Spatial imaging of polarized deuterons at the Electron-Ion Collider

We study diffractive vector meson production at small-x in the collision of electrons and polarized deuterons e + d $\uparrow$ . We consider the polarization dependence of the nuclear wave function of the deuteron, which results in an azimuthal angular dependence of the produced vector meson when the deuteron is transversely polarized. The Fourier coefficients extracted from the azimuthal angular dependence of the vector meson differential cross-section exhibit notable differences between longitudinally and transversely polarized deuterons. The angular dependence of the extracted effective deuteron radius provides direct insight into the structure of the polarized deuteron wave function. Furthermore, we observe slightly increased gluon saturation effects when the deuteron is longitudinally polarized compared to the transversely polarized case. The small-x observables studied in this work will be accessible at the future Electron-Ion Collider.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2022

In-beam γ-ray spectroscopy of 32 Mg via direct reactions

Background: The nucleus 32 Mg (N=20 and Z=12) plays a central role in the so-called “island of inversion,” where in the ground states sd-shell neutrons are promoted to the fp-shell orbitals across the shell gap, resulting in the disappearance of the canonical neutron magic number N=20. Purpose: The primary goals of this work are to extend the level scheme of 32Mg, provide spin-parity assignments to excited states, and discuss the microscopic structure of each state through comparisons with theoretical calculations. Method: In-beam γ-ray spectroscopy of 32 Mg was performed using two direct-reaction probes: one-neutron (two-proton) knockout reactions on 33 Mg ( 34 Si). Final-state exclusive cross sections and parallel momentum distributions were extracted from the experimental data and compared with eikonal-based reaction model calculations combined with shell-model overlap functions. Results: Owing to the remarkable selectivity of the one-neutron and two-proton knockout reactions, a significantly updated level scheme for 32 Mg, which exhibits negative-parity intruder and positive-parity normal states, was constructed. The experimental results were confronted with four different nuclear structure models. Conclusions: In some of these models, different aspects of 32 Mg and the transition into the island of inversion are well described. However, unexplained discrepancies remain, and, even with the help of these state-of-the-art theoretical approaches, the structure of this key nucleus is not yet fully captured.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2022

Structural, Criticality, and Radiation Dose Calculations to Support SNF Loading into a DOE Standard Canister

The DOE Standard Canister Demonstration Project includes the development of an internal support structure (ISS) for the 4.6-m-long and 45.7-cm-diameter canister. This study presents structural evaluations, criticality safety assessments, and dose rate calculations conducted within the scope of the ISS design process to support smooth canister loading operations and to ensure safe storage, transportation, and disposal of Peach Bottom 1 Core II (PB2) and Fort St. Vrain (FSV) SNF, currently stored at INL’s CPP-603 facility. The ISS includes a 316L stainless-steel basket that holds 12 PB2 SNF rods. The PB2 basket rests on top of six individual, 78.7-cm-long, 316L stainless-steel columns that are equally spaced and welded to the inner canister wall at the lower end of the shell. These columns represent the FSV basket and can hold one FSV SNF element. An A92014 T6 aluminum spacer disc is bolted to the bottom plate of the PB2 basket to vertically restrain the FSV SNF element after the PB2 basket is placed inside the canister above the FSV basket. The structural evaluations of the ISS followed applicable ASME BPVC.III.3 guidelines and included finite element (FE) analyses of the PB2 basket structure; analyses of welds and bolds; buckling analyses of selected components, and acceptability assessments of the expected basket deformations under loading operations. The criticality safety assessments used the Monte Carlo N-Particle (MCNP) software architecture Version 6.2, including ENDF/B-V continuous-energy cross-section libraries, considering intact SNF in a single storage overpack or two multistorage overpack configurations and intact or failed SNF configured for disposal. The dose rate computations are based on source terms taken from the DOE Spent Fuel Database. The isotopic composition was decay corrected for the year 2022 using the ORIGEN module in the SCALE suite. A 19-group photon spectrum and a 27-group neutron-source spectrum were generated and used in MCNP to calculate estimated dose-equivalent rates, both on DOE Standard Canister contact and at a radial distance of 1 m from the canister surface. The results of this study indicate a structurally sound system that can uphold its criticality safety functions throughout its intended operational phases. Furthermore, this study provides confidence that sufficient radiological protection is technically achievable.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2023

MARVEL Hazard Evaluation ECAR-6440

MARVEL Hazards Evaluation evaluated the impacts of MARVEL operations, hazards, and postulated accidents. The hazard evaluation of MARVEL events and associated operations was performed for selection and evaluation of safety classification of systems, structures, and components (SSCs) and SSC safety functions, and for selection of design basis accidents (DBAs) applicable to the MARVEL microreactor design.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2020

Weak Transitions in Light Nuclei

Nuclei are used for high-precision tests of the Standard Model and for studies of physics beyond the Standard Model. Without a thorough understanding of nuclei, we will not be able to meaningfully interpret the growing body of experimental data nor will we be able to disentangle new physics signals from underlying nuclear effects. This calls for accurate calculations of nuclear structure and reactions. In this work, we focus on electroweak decays in nuclei with mass number A ≤ 10 and report on ab initio Quantum Monte Carlo calculations of reduced matrix elements entering beta decays and electron captures in nuclei with mass number A ≤ 10. The many-body wave functions are calculated using selected Norfolk two- and three-nucleon potential models and associated one- and two-body axial currents at tree-level obtained from a chiral effective field theory with pions, nucleons, and Δ. The agreement with the experimental data is satisfactory except for transitions in A = 8 nuclei. In this specific case, the theory significantly underpredicts the experimental data, which indicates the need of further improvements in the corresponding nuclear wave functions. In this study, emphasis is placed on the contributions of two-body axial currents that are carefully analyzed using two-body transition densities. This allow us to study the spatial distribution and short-range behavior of two-body dynamics. In particular, the transition densities when scaled to peak at 1.0 exhibit universal short-range behavior across the considered nuclei, while they differ in the long-range tails.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗