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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 577 records · Page 32
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Contribution of the Sub-Surface to Electrocatalytic Activity in Atomically Precise La 0.7 Sr 0.3 MnO 3 Heterostructures

Electrocatalytic reactions are known to take place at the catalyst/electrolyte interface. Whereas recent studies of size-dependent activity in nanoparticles and thickness-dependent activity of thin films imply that the sub-surface layers of a catalyst can contribute to the catalytic activity as well, most of these studies consider actual modification of the surfaces. Here, in this study, the role of catalytically active sub-surface layers was investigated by employing atomic-scale thickness control of the La 0.7 Sr 0.3 MnO 3 (LSMO) films and heterostructures, without altering the catalyst/electrolyte interface. The activity toward the oxygen evolution reaction (OER) shows a non-monotonic thickness dependence in the LSMO films and a continuous screening effect in LSMO/SrRuO 3 heterostructures. The observation leads to the definition of an “electrochemically-relevant depth” on the order of 10 unit cells. This study on the electrocatalytic activity of epitaxial heterostructures provides new insight in designing efficient electrocatalytic nanomaterials and core-shell architectures.

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

Efficacy of the symmetry-adapted basis for ab initio nucleon-nucleus interactions for light- and intermediate-mass nuclei

We study the efficacy of a new ab initio framework that combines the symmetry-adapted (SA) no-core shell-model approach with the resonating group method (RGM) for unified descriptions of nuclear structure and reactions. We obtain ab initio neutron-nucleus interactions for 4 He, 16 O, and 20 Ne targets, starting with realistic nucleon-nucleon potentials. We discuss the effect of increasing model space sizes and symmetry-based selections on the SA-RGM norm and direct potential kernels, as well as on phase shifts, which are the input to calculations of cross sections. We demonstrate the efficacy of the SA basis and its scalability with particle numbers and model space dimensions, with a view toward ab initio descriptions of nucleon scattering and capture reactions up through the medium-mass region.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2022

Level scheme study of 92 Mo: Searching for evidence of core excitation

Excited states in 92 Mo are populated via the 89 Y( 6 Li, 3$\textit{n}$) 92 Mo reaction at the tandem of XTU, INFN-LNL. The level scheme of 92 Mo is revised and expanded considerably by the γ-γ coincidence measurement. The newly observed level structures are compared with different shell-model calculations performed in various model spaces. In this work, the results show that the several high-energy (≈2 MeV) transitions, observed for the first time in the current work, could be a presumable signature of $\textit{N}$ = 50 core-breaking effect. The measured strengths of $\textit{E}$1 transitions between the low-lying positive and negative bands indicate an important contribution from $\textit{Z}$ = 28 proton core-excitation

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2024

Prototype X-ray and Gamma Detection with Cyclotron Radiation Emission Spectroscopy

Cyclotron radiation emission spectroscopy, or CRES, is a novel approach to measuring the energy of an electron. By trapping a free electron in a high magnetic field, it undergoes cyclotron motion and emits radiofrequency (RF) waves. The frequency of this RF radiation is directly related to the energy of the electron. Because many cycles of the RF emission are recorded, the energy resolution of the CRES system is on the order of a single electron volt. To make a CRES system sensitive to photons, a target gas is used to induce a photoelectric effect, producing the electron that is subsequently trapped. By adding the binding energy of the target atom, the energy of the incident photon may be reconstructed. Using a xenon target gas, photoelectric interactions dominate up to approximately 300 keV, covering not only all atomic shell X-rays of the elements, but many low-lying nuclear states as well, including key transuranic elements related to nuclear security. CRES holds the potential of maintaining single-eV resolution up to this 300-keV range, thereby surpassing current state-of-the-art detectors by a factor of 10-100. The instrumental resolution of the system is limited by the uniformity of the applied magnetic field.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2026

Demonstration of Control of Laser-Plasma Instabilities in the Laboratory Using STUD Pulses (Spike Trains of Uneven Duration and Delay)

The success of laser Driven Inertial Fusion Technology (LaDrIFT) hinges on controlling laser-plasma instabilities (LPI) for effective and non-deleterious energy coupling, together with the control of implosion hydrodynamic instabilities (IHI) for target integrity. Conventional approaches ignore LPI and focus on IHI. LPI control suggests the use of low intensities, short wavelengths, and thus the slow implosions of thinner shells, while IHI control calls for thicker shells, fast implosions and thus at higher laser intensities and ablation pressures. These contradicting requirements severely restrict LaDrIFT design space, flexibility and scalability. This program demonstrates, with theoretical designs and their preliminary experimental realizations, that STUD pulses (Spike Trains of Uneven Duration and Delay) can control LPI in high-energy-density (HED) laser-created plasmas and explore this physics for the first time with high repetition (rep) rate lasers.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

Urca Cooling in Neutron Star Crusts and Oceans: Effects of Nuclear Excitations

We report the excited-state structure of atomic nuclei can modify nuclear processes in stellar environments. In this Letter, we study the influence of nuclear excitations on Urca cooling (repeated back-and-forth β decay and electron capture in a pair of nuclear isotopes) in the crust and ocean of neutron stars. We provide for the first time an expression for Urca process neutrino luminosity which accounts for a thermal Boltzmann distribution of excited states in both members of an Urca pair. We use our new formula with state-of-the-art nuclear structure inputs to compute neutrino luminosities of candidate Urca cooling pairs. Our nuclear inputs consist of the latest experimental data supplemented with calculations using the projected shell model. We show that, in contrast to previous results that only consider the ground states of both nuclei in the pair, our calculated neutrino luminosities for different Urca pairs vary sensitively with the environment temperature and can be radically different from those obtained in the one-transition approximation. We find that nuclear excitations can lead to an enhancement in total Urca neutrino luminosities in the accreted neutron star crust by about 5 times as compared with the previous Urca results, which is expected to cause significant observational effects.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2021

Solvation Structure and Dynamics of Mg(TFSI) 2 Aqueous Electrolyte

Using ab initio molecular dynamics (AIMD) simulations, classical molecular dynamics (CMD) simulations, small-angle X-ray scattering (SAXS), and pulsed-field gradient nuclear magnetic resonance (PFG-NMR), the solvation structure and ion dynamics of magnesium bis(trifluoromethanesulfonyl)imide (Mg(TFSI) 2 ) aqueous electrolyte at 1, 2, and 3 m concentrations are investigated. From AIMD and CMD simulations, the first solvation shell of an Mg 2+ ion is found to be composed of six water molecules in an octahedral configuration and the solvation shell is rather rigid. The TFSI - ions prefer to stay in the second solvation shell and beyond. Meanwhile, the comparable diffusion coefficients of positive and negative ions in Mg(TFSI) 2 aqueous electrolytes have been observed, which is mainly due to the formation of the stable [Mg(H 2 O) 6 ] 2+ complex, and, as a result, the increased effective Mg ion size. Finally, the calculated correlated transference numbers are lower than the uncorrelated ones even at the low concentration of 2 and 3 m, suggesting the enhanced correlations between ions in the multivalent electrolytes. This work provides a molecular-level understanding of how the solvation structure and multivalency of the ion affect the dynamics and transport properties of the multivalent electrolyte, providing insight for rational designs of electrolytes for improved ion transport properties.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Hanford Double Shell Waste Tank Corrosion Studies (Final Report)

For fiscal year (FY) 2022, the Savannah River National Laboratory (SRNL) focused on two experimental tasks related to Hanford Double Shell Tank (DST) chemistry and integrity. The first task focused on understanding risk of corrosion due to formation of either continuous layers or discrete patches of solids on the tanks' inner sidewalls and bottoms. The tank bottom solids contact corrosion testing focused on studying the effects of forming a dry adherent solids layer on a carbon steel substrate. Long-term exposure tests and electrochemical tests were performed to investigate the effect of drying (i.e., removing water) from the solids phase. The second task focused on corrosion of the exterior of the secondary liner. In previous years, vapor corrosion inhibitors (VCIs) were investigated as a means of mitigating corrosion of the exterior of the secondary liner. During FY22 the utilization of nitrogen was explored as a means of corrosion mitigation. The corrosion test results with nitrogen were compared with the corrosion mitigation performance of the VCIs.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2020

Effects of Sucrose on Phase Transitions of Organic/Inorganic Aerosols

Aerosol morphology influences the interactions of particles with light, water uptake, and heterogeneous chemistry. Through these mechanisms, morphology may be important to the role of aerosol particles on the climate system. A factor that impacts morphology is the diverse and complex mixture of organic compounds that make up the aerosol particles in the atmosphere. In this paper, we investigate the effect of sucrose on liquid-liquid phase separation. As the amount of sucrose is increased, the oxygen to carbon ratio (O:C) of the particles increases. We demonstrate that the morphology of the particle changes as O:C is increased with phase separation causing the particle to take on a textured appearance due to large or small inclusions, as opposed to a core-shell particle. As a result of the increased O:C ratio, the separation relative humidity (SRH) of the particles decreases and, in all cases, the SRH can be completely arrested with the addition of a sufficiently large concentration of sucrose. The quantity of sucrose required to arrest phase separation of the particles shows a direct correlation with the SRH of the system without sucrose. The identity of the salt further impacts the amount of sucrose required to arrest phase separation and is controlled more strongly by the identity of the anion. When the mixture contains an organic/inorganic combination that is strongly phase separating, phase separation is observed at an O:C of 0.92 which is a higher O:C value than previously shown (O:C > 0.8). Sucrose is compared with several other high O:C compounds to confirm the influence of the average O:C ratio. In all, these effects could drastically influence aerosol processes in the climate system.

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

Pushing the limits of the periodic table — A review on atomic relativistic electronic structure theory and calculations for the superheavy elements

We review the progress in atomic structure theory with a focus on superheavy elements and their predicted ground state configurations important for an element’s placement in the periodic table. To understand the electronic structure and correlations in the regime of large atomic numbers, it is essential to correctly solve the Dirac equation in strong Coulomb fields, and to take into account quantum electrodynamic effects. We specifically focus on the fundamental difficulties encountered when dealing with the many-particle Dirac equation. We further discuss the possibility for future many-electron atomic structure calculations going beyond the critical nuclear charge $Z_{crit}≈170$, where levels such as the $1s$ shell dive into the negative energy continuum ($E_{nκ} < –m_{e}c^2$). The nature of the resulting Gamow states within a rigged Hilbert space formalism is highlighted.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Modeling of surface mechanical behaviors of soft elastic solids: theory and examples

Surfaces of soft solids can have significant surface stress, extensional modulus and bending stiffness. Previous theoretical studies have usually examined cases in which both the surface stress and bending stiffness are constant, assuming small deformation. In this work we consider a general formulation in which the surface can support large deformation and carry both surface stresses and surface bending moments. We show that the large deformation theory can be reduced to the classical linear theory (Shuttleworth equation). We obtain exact solutions for problems of an inflated cylindrical shell and bending of a plate with a finite thickness. Our analysis illustrates the different manners in which surface stiffening and surface bending stabilize these structures. We discuss how the complex surface constitutive behaviors affect the stress field of the bulk. Our calculation provides insights into effects of strain-dependent surface stress and surface bending in the large deformation regime, and can be used as a model to implement surface finite elements to study large deformation of complex structures.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Measurement of charge and light yields for 127 Xe L -shell electron captures in liquid xenon

Dark matter searches using dual-phase xenon time-projection chambers (LXe-TPCs) rely on their ability to reject background electron recoils (ERs) while searching for signal-like nuclear recoils (NRs). ER response is typically calibrated using β -decay sources, such as tritium, but these calibrations do not characterize events accompanied by an atomic vacancy, as in solar neutrino scatters off inner-shell electrons. Such events lead to emission of x rays and Auger electrons, resulting in higher electron-ion recombination and thus a more NR-like response than inferred from β -decay calibration. We present a cross-calibration of tritium β -decays and Xe 127 electron-capture decays (which produce inner-shell vacancies) in a small-scale LXe-TPC and give the most precise measurements to date of light and charge yields for the Xe 127 L -shell electron-capture in liquid xenon. We observe a 6.9 σ ( 9.2 σ ) discrepancy in the L -shell capture response relative to tritium β decays, measured at a drift field of 363 ± 14 V / cm ( 258 ± 13 V / cm ), when compared to simulations tuned to reproduce the correct β -decay response. In dark matter searches, use of a background model that neglects this effect leads to overcoverage (higher limits) for background-only multi-kiloton-year exposures, but at a level much less than the 1 - σ experiment-to-experiment variation of the 90% C.L. upper limit on the interaction rate of a 50 GeV / c 2 dark matter particle.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2026

Simulation to a Newborn Supernova Remnant from a Low-mass Iron Core Star

Supernova remnant observations show a high degree of asymmetry, mixing, and inhomogeneity. These asymmetries are seeded during the early seconds of the explosion and are further enhanced and modified as the shock and ejecta move through the stellar progenitor and into the circumstellar medium. We present simulations of a 9.6 M⊙ zero-metallicity progenitor initialized after shock revival and evolved for several years when the ejecta is in the circumstellar medium. A suite of 1D and 2D simulations examines the effects of neutron-star wind and radioactive decay heating. In 1D, decay heating forms a low-density bubble that suppresses the reverse shock. While in 2D, the heating is localized to metal-rich pockets, inflating them and compressing the surrounding material into dense shells. In 3D, the neutron-star wind and decay heating modify the plume morphology, producing more large-scale structures. The extended plume morphology leads to an asymmetrical shock breakout. After breakout, the leading plumes cannot keep up with the shock front, resulting in deceleration and fragmentation by the reverse shock while retaining the large-scale asymmetry. The projected ejecta morphology and velocities are strongly viewing angle dependent. The relatively uniform metal-rich distribution does not resemble the strongly inhomogeneous ejecta structure of Cas A. The 160-isotope decay network shows that 24.4% of the radioactive heating comes from decay chains other than the canonical 56Ni chain. The low explosion energy, low 56Ni yield, and Ni/Fe ratio greater than unity suggest an observational signature similar to an electron capture supernova.

Neopane, Sudarshan [University of Tennessee (UT)]↗
DOE OSTI2024

A tunable dielectric resonator for axion searches at 11 GHz

In the context of axion search with haloscopes, tunable cavity resonators with high quality factor and high effective volume at frequencies above about 8 GHz are central for probing the axion-photon coupling with the required sensitivity to reach the QCD axion models. Higher order modes in dielectrically-loaded cavities allow for higher effective volumes and larger quality factors compared to basic cylindrical cavities, but a proper cavity frequency tuning mechanism to probe broad axion mass ranges is yet not available. In this work, we report about the design and construction of a tunable prototype of a single-shell dielectric resonator with its axion-sensitive pseudo-TM$_{030}$ high-order mode at about 11 GHz frequency. A clamshell tuning method previously tested for empty cylindrical resonators has been perfected for this geometry through simulations and in situ tests conducted at cryogenic temperature. Tuning is accomplished in a range of about 2 $\%$ the central frequency, without significantly impacting the quality factor of about 175000. The experimental results presented in this work demonstrate the tunability of this type of resonator, definitely confirming its applicability to high frequency axion searches.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2022

Emergent magnetism and exchange bias effect in iron oxide nanocubes with tunable phase and size

Abstract We report a systematic investigation of the magnetic properties including the exchange bias (EB) effect in an iron oxide nanocube system with tunable phase and average size (10, 15, 24, 34, and 43 nm). X-ray diffraction and Raman spectroscopy reveal the presence of Fe 3 O 4 , FeO, and α -Fe 2 O 3 phases in the nanocubes, in which the volume fraction of each phase varies depending upon particle size. While the Fe 3 O 4 phase is dominant in all and tends to grow with increasing particle size, the FeO phase appears to coexist with the Fe 3 O 4 phase in 10, 15, and 24 nm nanocubes but disappears in 34 and 43 nm nanocubes. The nanocubes exposed to air resulted in an α -Fe 2 O 3 oxidized surface layer whose thickness scaled with particle size resulting in a shell made of α -Fe 2 O 3 phase and a core containing Fe 3 O 4 or a mixture of both Fe 3 O 4 and FeO phases. Magnetometry indicates that the nanocubes undergo Morin (of the α -Fe 2 O 3 phase) and Verwey (of the Fe 3 O 4 phase) transitions at ∼250 K and ∼120 K, respectively. For smaller nanocubes (10, 15, and 24 nm), the EB effect is observed below 200 K, of which the 15 nm nanocubes showed the most prominent EB with optimal antiferromagnetic (AFM) FeO phase. No EB is reported for larger nanocubes (34 and 43 nm). The observed EB effect is ascribed to the strong interfacial coupling between the ferrimagnetic (FiM) Fe 3 O 4 phase and AFM FeO phase, while its absence is related to the disappearance of the FeO phase. The Fe 3 O 4 / α -Fe 2 O 3 (FiM/AFM) interfaces are found to have negligible influence on the EB. Our findings shed light on the complexity of the EB effect in mixed-phase iron oxide nanosystems and pave the way to design exchange-coupled nanomaterials with desirable magnetic properties for biomedical and spintronic applications.

Physics↗
DOE OSTI2023

Biphasic Janus Particles Explain Self-Healing in Pt–Pd Diesel Oxidation Catalysts

The addition of Pd to Pt-based diesel oxidation catalysts is known to enhance performance and restrict the anomalous growth of Pt nanoparticles when subjected to aging at high temperatures in oxidative environments. To gain a mechanistic understanding, we studied the transport of the mobile Pt and Pd species to the vapor phase, since vapor phase transport is the primary route for sintering in these catalysts. The results are surprising: there is a 30-fold drop in the effective vapor pressure of Pt in the Pt-Pd catalysts compared to monometallic Pt. At the same time, there is a significant enhancement in the vapor pressure of Pd, compared to PdO, which otherwise has a negligible vapor pressure at the aging temperature. Such behavior cannot be explained simply by alloying Pt and Pd in the metallic phase, or a core-shell morphology where a PdO shell covers a Pt core. Transmission electron microscopic examination of catalysts aged up to 50 h in air at 800 °C shows that the particles exhibit a biphasic “Janus”-like structure. The metal and oxide phases are conjoined, exposing a metal and an oxide face to the gas phase. The high mobility of the Pt and Pd allows them to be partitioned into the metal and oxide phases, in apparent thermodynamic equilibrium. The PdO helps to trap mobile PtO2 and as a result contains high concentrations of Pt oxide, consistent with its role in mitigating the transport of Pt to the vapor phase and preventing the growth of anomalously large particles. In turn, Pt allows Pd to remain metallic, allowing the catalyst to retain both metal and oxide functionality for catalysis. The regeneration of deactivated catalysts typically requires an external input, such as a change in the working environment from reducing to oxidizing or vice-versa. Here, we show that the mobile species, which are primary contributors to catalyst sintering are effectively returned to the active site, hence our use of the term “selfhealing”. The detailed insights into the inner workings of the Pt-Pd diesel oxidation catalysts can help provide clues to the design of robust and durable heterogeneous catalysts.

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

Atomistic Insights into Lithium–Glyme Solvate Ionic Liquids: Effects of Chain Length and Anion Coordination

For this study, mixtures of lithium bis(trifluoromethanesulfonyl)imide (LiTFSI) in diglyme (G2), triglyme (G3) and tetraglyme (G4) at solvate ionic liquid (SIL) concentrations were investigated using classical molecular dynamics (cMD) simulations with a physically motivated force-field specifically developed for modeling these systems. The structural and dynamical properties of the mixtures were computed and analyzed. Lithium solvation shells, radial distribution functions, and X-ray structure factors were studied across the different SIL systems. Translational diffusion and rotational relaxation times were also evaluated, exhibiting similar trends with increasing glyme chain length. The results are consistent with experimental data and in good agreement with previous computational studies on G3 and G4. These findings validate the accuracy of the force field in modeling glyme systems and its use for describing the [Li(G2) 4/3 ][TFSI] mixture. Additionally, the thermal and electrochemical stability of these electrolytes were systematically examined. The thermal stability appears to be governed by cooperative interactions among glyme molecules, while the electrochemical stability is primarily influenced by Li + -anion interactions, which vary significantly with glyme chain length. Overall, the study sheds light on the crucial role of the anion in these glyme-based SILs and offers valuable insights into Li + -glyme systems at SIL concentrations, highlighting their promise as potential Li-ion battery electrolytes.

anions↗
DOE OSTI2020

β -decay half-lives of 55 neutron-rich isotopes beyond the N = 82 shell gap

The β -decay half-lives of 55 neutron-rich nuclei Sn 134 - 139 , Sb 134 - 142 , Te 137 - 144 , I 140 - 146 , Xe 142 - 148 , Cs 145 - 151 , Ba 148 - 153 , and La 151 - 155 were measured at the Radioactive Isotope Beam Factory employing the projectile fission fragments of U 238 . The nuclear level structure, which relates to deformation, has a large effect on the half-lives. The impact of newly measured half-lives on modeling the astrophysical origin of the heavy elements is studied in the context of r process nucleosynthesis. For a wide variety of astrophysical conditions, including those in which fission recycling occurs, the half-lives have an important local impact on the second ( A ≈ 130) peak.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗