A spectroscopic study of the chemiluminescent reaction of germanium tetrahydride with atomic oxygen.
Spectrum of glow during gas phase reaction of germanium tetrahydride with atomic oxygen, observing new bands of D-X system
OXYGEN ATOM↗
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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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Efficient Four-Component Dirac–Coulomb–Gaunt Hartree–Fock in the Pauli Spinor Representation
Four-component Dirac Hartree--Fock is an accurate mean-field method for treating molecular systems where relativistic effects are important. However, the computational cost and complexity of the two-electron interaction makes this method less common, even though we can consider the Dirac Hartree--Fock Hamiltonian the ``ground truth" of electronic structure, barring explicit quantum-electrodynamical effects. Being able to calculate these effects is then vital to the design of lower scaling methods for accurate predictions in computational spectroscopy and properties of heavy element complexes that must include relativistic effects for even qualitative accuracy. In this work, we present a Pauli quaternion formalism of maximal component- and spin-separation for computing the Dirac-Coulomb-Gaunt Hartree-Fock ground state, with a minimal floating-point-operation count algorithm. Furthermore, this approach also allows one to explicitly separate different spin physics from the two-body interactions, such as spin-free, spin-orbit, and the spin-spin contributions. Additionally, we use this formalism to examine relativistic trends in the periodic table, and analyze the basis set dependence of atomic gold and gold dimer systems.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Pattern-Recognition Algorithm for Locking Laser Frequency
A computer program serves as part of a feedback control system that locks the frequency of a laser to one of the spectral peaks of cesium atoms in an optical absorption cell. The system analyzes a saturation absorption spectrum to find a target peak and commands a laser-frequency-control circuit to minimize an error signal representing the difference between the laser frequency and the target peak. The program implements an algorithm consisting of the following steps: Acquire a saturation absorption signal while scanning the laser through the frequency range of interest. Condition the signal by use of convolution filtering. Detect peaks. Match the peaks in the signal to a pattern of known spectral peaks by use of a pattern-recognition algorithm. Add missing peaks. Tune the laser to the desired peak and thereafter lock onto this peak. Finding and locking onto the desired peak is a challenging problem, given that the saturation absorption signal includes noise and other spurious signal components; the problem is further complicated by nonlinearity and shifting of the voltage-to-frequency correspondence. The pattern-recognition algorithm, which is based on Hausdorff distance, is what enables the program to meet these challenges.
Karayan, Vahag↗
Low Temperature Activation of Methane on Metal-Oxides and Complex Interfaces: Insights from Surface Science
The abundance of inexpensive, natural gas has transformed the energy landscape, whereby revealing new possibilities for sustainable chemical technologies or impacting those that have relied on traditional fossil fuels. The primary component, methane, is underutilized and wastefully exhausted, leading to anthropogenic global warming. Historically, the manipulation of methane remained “ clavis aurea ,” an insurmountable yet rewarding challenge and thus the focus of intense research. This is primarily due to an inability to dissociate C–H bonds in methane selectively, which requires a high energy penalty and is an essential prerequisite for the direct conversion of methane into a large set of value-added products. The discovery of such processes would promise an energy gainful use of natural gas benefiting several essential chemical processes associated with C1 chemistry. This first C–H bond dissociation step of the methane molecule appears in numerous catalytic mechanisms as the rate-determining step or most essential barrier sequence for all subsequent steps that follow in the production of C–C, C–O, or C x –H y –O z bonds found in value added products. A main goal is to catalytically reduce the energy barrier for the first C–H bond dissociation to be able to achieve the activation of methane at low or moderate temperatures. As such there is great value in understanding the fundamental nature of the active sites responsible for bond breaking or formation and thus be able to facilitate better control of this chemistry, leading to the development of new technologies for fuel production and chemical conversion. Surface science studies offer enhanced perspectives for a careful manipulation of bonds over the last layer atoms of catalyst surfaces, an essential factor for the design of atomically precise catalysts and unravelling of the reaction mechanism. With the advent of new surface imaging, spectroscopy, and in situ tools, it has been possible to decipher the surface chemistry of complex materials systems and further our understanding of atomic active sites on the surfaces of metals, oxides, and carbides or metal–oxide and metal–carbide interfaces. The once considered near impossible step of C–H bond activation is now observed at low temperatures with high propensity over a collection of oxide, metal–oxide, and metal–carbide systems in a conventional or inverse configuration (oxide or carbide on metal). The enabling of C–H activation at low temperature has opened interesting possibilities for the specific production of chemicals such as methanol directly from methane, a step toward facile synthesis of liquid fuels. We highlight the most recent of these results and present the key aspects of active site configurations engineered from surface science studies which enable such a simple reactive event through careful manipulation of the last surface layer of atoms found in the catalyst structure. New concepts which help in the activation and conversion of methane are discussed.
36 MATERIALS SCIENCE↗
First-principles residual resistivity using a locally self-consistent multiple scattering method
The locally self-consistent multiple scattering (LSMS) method can perform efficient first-principles calculations of systems with a large number of atoms. Here, in this paper, we combine the Kubo-Greenwood equation with LSMS, enabling us to calculate the first-principles residual resistivity of large systems. This has been implemented in the open-source code LSMS . We apply this method to selected pure elements and binary random alloys. The results compare well with experiment, and with values obtained from a first-principles effective medium technique (the Korringa-Kohn-Rostoker coherent potential approximation). We discuss future applications of this method to complex systems where other methods are not applicable.
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
Meta-optics-based systems and methods for ocular applications
Meta-lens based ocular imaging, near-eye display, and eye-tracking systems are described. The systems can include a single focusing optic and an integrated circuit that provides illumination light and includes an imaging array. The focusing optic includes meta-atoms formed on a substrate. The systems may have no moving parts and achieve imaging or image-projection fields-of-view approaching or exceeding 180 degrees. Because of their low part count, the systems can be robust and have a very small form factor.
Hu, Juejun↗
Phase diagram of the system Ti-P
Physicochemical determination of interaction between titanium and phosphorus in mixture containing up to 45 atomic percent phosphorus - phase diagram of titanium phosphorus system
PHASE DIAGRAM↗
Thermospheric meridional winds and atomic oxygen depletion at high latitudes
Rocket vapor trail measurements of the properties of the high latitude wind system are compared with Ogo 6 measurements, the atomic densities being studied as a function of geomagnetic local time at three seasons for three ranges of magnetic activity. It is found that the atomic oxygen densities at altitudes in the region of 120 km are about 35% lower in the post-midnight sector than in the afternoon and evening sectors, decrease with increasing magnetic activity, and are lower in summer than in winter. The variations are related to vertical velocities in the 95-150 km altitude range and to the meridional fluxes at 70 deg geomagnetic latitude. The upward average vertical velocity of atomic oxygen in the region poleward of 70 deg is calculated to be of the order of 0.3 m/s at 120 km and the energy transported by the winds out of this region is calculated to be of the order of 10 to the 10th W for Kp levels of 2.
Nisbet, J. S.↗
Machine learning pipeline to predict defect behavior in metallic alloy systems
The interaction between defect and solute atoms is critical to the thermodynamic and kinetic behavior of metallic alloys under exposure to high-energy radiation, causing irradiation damage in materials. Radiation can generate non-equilibrium concentrations of point defects such as vacancies and interstitials. The excess point defects not only accelerate diffusional processes such as precipitation that cause radiation embrittlement, but also change the pathway of phase transformations, including nucleation processes. Understanding these defect behaviors is complicated by the challenge and complexity of addressing each possible local and discrete distribution of environments and chemical interactions around targeted defects-solute or solute-solute complexes. To resolve the challenge, machine learning regression techniques have emerged as powerful tools that can train and construct an energy model to accurately describe the chemical interactions of solutes and defects. In Fiscal Year 2022, the work focused on the workflow development and demonstration using machine learning regression, density functional theory, cluster expansion, and Monte Carlo simulation to predict the effects of ternary solute elements (e.g., aluminum and molybdenum) and point defects on the Cr-rich $\alpha^{\prime}$ precipitation in multicomponent FeCr model alloys. The computational outcomes include the prediction of the ternary phase diagram, vacancy formation energy for different compositions, and the effect of vacancies on the nucleation of Cr-rich clusters. The simulations predict a pronounced change of Cr solubility in bcc Fe by the addition of Al and the rejection of Al atoms from $\alpha^{\prime}$ precipitates. Additionally, the simulations show the formation of Cr-vacancy clusters as the initial nuclei for stable nucleation and growth of $\alpha^{\prime}$ particles. The results demonstrate important outcomes and applications of using machine learning pipeline to study model or commercial alloys with multicomponent solute species and point defects.
11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
Systems and methods for oleophobic composite membranes
Atomic layer deposition is utilized to deposit a coating on a membrane. The coated membrane exhibits a tightly bound hydration layer upon exposure to water. The resultant coated membrane is oleophobic.
Yang, Hao Cheng↗
Atomic Evolution of Hydrogen Intercalation Wave Dynamics in Palladium Nanocrystals Revealed by Liquid-Phase Transmission Electron Microscopy
Solute-intercalation-induced phase separation creates spatial heterogeneities in host materials, a phenomenon ubiquitous in batteries, hydrogen storage, and other energy devices. Despite many efforts, probing intercalation processes at the atomic scale has been a significant challenge. By utilizing liquid-phase transmission electron microscopy (TEM), we study hydrogen (de)intercalation in palladium nanocrystals as a model system and have achieved unprecedented atomic-resolution imaging of hydrogen intercalation wave dynamics. Our observations reveal that intercalation wave mechanisms, instead of shrinking-core mechanisms, prevail at ambient temperature for palladium nanocubes ranging from ∼60 nm down to ∼10 nm. Systematic image analysis uncovers the atomic evolution of the hydrogen intercalation wave, transitioning from nonplanar and inclined boundaries to those closely aligned with {100} planes. Our kinetic Monte Carlo simulations demonstrate that the observed intercalation wave dynamics correspond to sorption pathways minimizing the lattice mismatch strain at the phase boundary. In conclusion, unveiling the atomic intercalation pathways holds profound implications for engineering intercalation-mediated devices and advancements in energy sciences.
Lee, Daewon [Lawrence Berkeley National Laboratory↗
Dynamical phase transitions in the collisionless pre-thermal states of isolated quantum systems: theory and experiments
Abstract We overview the concept of dynamical phase transitions (DPTs) in isolated quantum systems quenched out of equilibrium. We focus on non-equilibrium transitions characterized by an order parameter, which features qualitatively distinct temporal behavior on the two sides of a certain dynamical critical point. DPTs are currently mostly understood as long-lived prethermal phenomena in a regime where inelastic collisions are incapable to thermalize the system. The latter enables the dynamics to substain phases that explicitly break detailed balance and therefore cannot be encompassed by traditional thermodynamics. Our presentation covers both cold atoms as well as condensed matter systems. We revisit a broad plethora of platforms exhibiting pre-thermal DPTs, which become theoretically tractable in a certain limit, such as for a large number of particles, large number of order parameter components, or large spatial dimension. The systems we explore include, among others, quantum magnets with collective interactions, ϕ 4 quantum field theories, and Fermi–Hubbard models. A section dedicated to experimental explorations of DPTs in condensed matter and AMO systems connects this large variety of theoretical models.
Physics↗
Measuring the oscillator strength of intercombination lines of helium-like V ions in a laser-produced-plasma
In this work, we present results of measurements of the oscillator strength of intercombination lines of He-like Vanadium ions in high energy density (HED) laser-produced-plasmas and compare them with the simulations from commonly used codes and data from the NIST database. Whilst not yet sufficiently accurate to constrain different trusted atomic-physics models for the particular system studied, our results are in agreement with the available data within experimental error bars, yet differ from cruder approximations of the oscillator strength used in certain atomic-kinetics packages, suggesting that this general method could be further extended to be used as a measurement of the oscillator strength of additional atomic transitions under the extreme conditions that are achieved in HED experiments.
70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
Blockchain Applications for Nuclear Safeguards
This chapter discusses the benefits and challenges of using distributed ledger technology (DLT) for international nuclear safeguards purposes. The chap-ter introduces the international safeguards system and the role of the Inter-national Atomic Energy Agency. The chapter describes the evolution of the safeguards system, the IAEA’s core functions and the technical objectives it seeks to achieve. The chapter explains the benefits and drawbacks of deploying DLT for safeguards and presents potential use cases where the technology could be deployed. It ends with a description of the international com-munity’s current perspectives on deployment.
DLT, blockchain technology, international safeguar↗
Research and technology 1989
The Marshall Space Flight Center annual report summarizes their advanced studies, research programs, and technological developments. Areas covered include: transportation systems; space systems such as Gravity Probe-B and Gamma Ray Imaging Telescope; data systems; microgravity science; astronomy and astrophysics; solar, magnetospheric, and atomic physics; aeronomy; propulsion; materials and processes; structures and dynamics; automated systems; space systems; and avionics.
Source record↗
Nuclear shell structure governs short-range nucleon pairing
Atomic nuclei are intricate quantum systems in which nucleons (protons and neutrons) are held together by the strong nuclear force. At very short distances, nucleons can momentarily form high-momentum pairs—known as short-range-correlated pairs—that shape the high-momentum structure of nuclear matter. Studying how nucleons form short-range-correlated pairs provides a rare experimental window into the short-distance behaviour of the strong interaction. Here, in this study, we use the scattering of high-energy electrons from 40 Ca, 48 Ca and 54 Fe, chosen for their distinct shell structures, to probe the formation of short-range-correlated pairs. Unexpectedly, we find that short-range-correlated pairing depends far more on the specific quantum orbitals occupied by protons and neutrons than on the nuclear mass or neutron–proton imbalance. This dependence is much stronger than that predicted by theoretical models. Our results point to a need for new angular-momentum quantum selection rules governing short-range nucleon pairing and reveal a deep connection between long-range nuclear shell structure and short-range interactions.
Nguyen, D. [Thomas Jefferson National Accelerator ↗
Error recovery in asynchronous systems
Techniques for structuring forward error recovery measures in asynchronous systems are proposed, and recent ideas of atomic actions are generalized so as to support fault-tolerant interactions between processes. In particular, the proposal generalizes the form of simple recovery facilities supported by nested atomic actions in which the exception mechanisms only permit backward error recovery. It allows for construction of systems employing both forward and backward error recovery and thus allows for exploitation of the complementary benefits of the two schemes. Backward recovery, forward recovery, and normal processing activities can occur concurrently within the organization proposed.
Campbell, R. H.↗
Long-Range Ordered Amorphous Atomic Chains as Building Blocks of a Superconducting Quasi-One-Dimensional Crystal
Crystalline and amorphous structures are two of the most common solid-state phases. Crystals having orientational and periodic translation symmetries are usually both short-range and long-range ordered, while amorphous materials have no long-range order. Short-range ordered but long-range disordered materials are generally categorized into amorphous phases. In contrast to the extensively studied crystalline and amorphous phases, the combination of short-range disordered and long-range ordered structures at the atomic level is extremely rare and so far has only been reported for solvated fullerenes under compression. Here, a report on the creation and investigation of a superconducting quasi-1D material with long-range ordered amorphous building blocks is presented. Using a diamond anvil cell, monocrystalline (TaSe4)(2)I is compressed and a system is created where the TaSe(4)atomic chains are in amorphous state without breaking the orientational and periodic translation symmetries of the chain lattice. Strikingly, along with the amorphization of the atomic chains, the insulating (TaSe4)(2)I becomes a superconductor. The data provide critical insight into a new phase of solid-state materials. The findings demonstrate a first ever case where superconductivity is hosted by a lattice with periodic but amorphous constituent atomic chains.
combination of crystalline and amorphous structure↗