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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 1,027 records · Page 57
All sourcesNASA NTRSDOE OSTI
DOE OSTI2014

Hidden axion dark matter decaying through mixing with QCD axion and the 3.5 keV X-ray line

Hidden axions may be coupled to the standard model particles through a kinetic or mass mixing with QCD axion. We study a scenario in which a hidden axion constitutes a part of or the whole of dark matter and decays into photons through the mixing, explaining the 3.5 keV X-ray line signal. Interestingly, the required long lifetime of the hidden axion dark matter can be realized for the QCD axion decay constant at an intermediate scale, if the mixing is sufficiently small. In such a two component dark matter scenario, the primordial density perturbations of the hidden axion can be highly non-Gaussian, leading to a possible dispersion in the X-ray line strength from various galaxy clusters and near-by galaxies. We also discuss how the parallel and orthogonal alignment of two axions affects their couplings to gauge fields. In particular, the QCD axion decay constant can be much larger than the actual Peccei-Quinn symmetry breaking.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Triggering C-N Coupling on Metal Oxide Nanocomposite for the Electrochemical Reduction of CO 2 and NO x ⁻ to Formamide

The co-electroreduction of CO 2 and NO x ⁻ (NO 3 ⁻ /NO 2 ⁻ ) to generate formamide (HCONH 2 ) offers an opportunity for downstream chemical and polymer manufacturing decarbonization; however, significant challenges lie in the C-N coupling and the associated low product selectivity. Herein, p-block metal oxides are incorporated in copper oxides to provide more accessible active sites for reactant adsorption and activation, tuning the reaction selectivity toward the formamide production. Through in situ Raman and synchrotron-based infrared spectroscopy measurements, C-N bond formation is demonstrated in real-time with the CuO x /BiO x catalyst, where the C-N bond is detected via a *CHO and *NH 2 intermediates formation, in agreement with the density functional theory calculations. When tested in a flow electrolyzer, a formamide yield rate of 134 ± 11 mmol h -1 g cat -1 is reported, the first report of co-electroreduction of CO 2 and NO x ⁻ to formamide beyond conventional H-cell measurements. These new insights on the C-N coupling mechanisms and scale-up capability provide directions for further development of electrocatalysts for the formamide production.

36 MATERIALS SCIENCE↗
DOE OSTI2011

Anisotropic superconductivity and vortex dynamics in magnetially coupled F/S and F/S/F hybrids.

Magnetically coupled superconductor-ferromagnet hybrids offer advanced routes for nanoscale control of superconductivity. Magnetotransport characteristics and scanning tunneling microscopy images of vortex structures in superconductor-ferromagnet hybrids reveal rich superconducting phase diagrams. Focusing on a particular combination of a ferromagnet with a well-ordered periodic magnetic domain structure with alternating out-of-plane component of magnetization, and a small coherence length superconductor, we find directed nucleation of superconductivity above the domain wall boundaries. We show that near the superconductor-normal state phase boundary the superconductivity is localized in narrow mesoscopic channels. In order to explore the Abrikosov flux line ordering in F/S hybrids, we use a combination of scanning tunneling microscopy and Ginzburg-Landau simulations. The magnetic stripe domain structure induces periodic local magnetic induction in the superconductor, creating a series of pinning-anti-pinning channels for externally added magnetic flux quanta. Such laterally confined Abrikosov vortices form quasi-1D arrays (chains). The transitions between multichain states occur through propagation of kinks at the intermediate fields. At high fields we show that the system becomes nonlinear due to a change in both the number of vortices and the confining potential. In F/S/F hybrids we demonstrate the evolution of the anisotropic conductivity in the superconductor that is magnetically coupled with two adjacent ferromagnetic layers. Stripe magnetic domain structures in both F-layers are aligned under each other, resulting in a directional superconducting order parameter in the superconducting layer. The conductance anisotropy strongly depends on the period of the magnetic domains and the strength of the local magnetization. The anisotropic conductivity of up to three orders of magnitude can be achieved with a spatial critical temperature modulation of 5% of T{sub c}. Induced anisotropic properties in the F/S and F/S/F hybrids have a potential for future application in switching and nonvolatile memory elements operating at low temperatures.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Comment on “A novel and facile decay path of Criegee intermediates by intramolecular insertion reactions via roaming transition states” [J. Chem. Phys. 142 , 124312 (2015)]

In a recent article, Nguyen et al. report the discovery of a new decomposition pathway for small Criegee intermediates. Prior to this publication, the lowest known pathway for decomposition of Criegee intermediates involved ring closure to form a dioxirane followed by ring opening to make a methylenebisoxy biradical, which can then isomerize or decompose via a variety of pathways. The new pathway reported by Nguyen et al. involves the partial cleavage of the OO bond of the Criegee intermediate forming nascent H 2 CO and O( 1 D) fragments. The O( 1 D) fragment then orbits around the H 2 CO fragment in a manner reminiscent of roaming radical reactions and eventually inserts into one of the CH bonds of the H 2 CO fragment leading directly to formic acid. The authors report saddle point geometries for this pathway determined at a number of different levels of theory in which the distance between the oxygen atom and the formaldehyde varies from 2.0 Å to 3.5 Å depending on the level of theory. Density functional theory (DFT) calculations are found to give more compact, planar saddle point structures while coupled cluster, CCSD(T), and complete active space self consistent field, CASSCF, optimizations lead to looser saddle point structures in which the O atom orbits above the plane of the H 2 CO fragment.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Stripe magnetic order and field-induced quantum criticality in the perfect triangular-lattice antiferromagnet CsCeSe 2

The two-dimensional triangular-lattice antiferromagnet (TLAF) is a textbook example of frustrated magnetic systems. Despite its simplicity, the TLAF model exhibits a highly rich and complex magnetic phase diagram, featuring numerous distinct ground states that can be stabilized through frustrated next-nearest-neighbor couplings or anisotropy. In this paper, we report low-temperature magnetic properties of the TLAF material CsCeSe 2 . The inelastic neutron scattering (INS) together with specific heat measurements and density functional theory calculations of crystalline electric field suggest that the ground state of Ce ions is a Kramers doublet with strong easy-plane anisotropy. Elastic neutron scattering measurements demonstrate the presence of stripe-yz magnetic order that develops below T N = 0.35K, with the zero-field ordered moment of m Ce ≈ 0.65μ B . Application of magnetic field first increases the ordering temperature by about 20% at the intermediate field region and eventually suppresses the stripe order in favor of the field-polarized ferromagnetic state via a continuous quantum phase transition (QPT). The field-induced response demonstrates sizable anisotropy for different in-plane directions, B ∥ a and B ⊥ ⁢a, which indicates the presence of bond-dependent coupling in the spin Hamiltonian. As a result, we further show theoretically that the presence of anisotropic bond-dependent interactions can change the universality class of QPT for B ∥ a and B ⊥ ⁢a.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Right-handed neutrino production rate at T>160 GeV

The production rate of right-handed neutrinos from a Standard Model plasma at a temperature above a hundred GeV has previously been evaluated up to NLO in Standard Model couplings (g∼2/3) in relativistic (M∼πT) and non-relativistic regimes (M≫πT), and up to LO in an ultrarelativistic regime (M≲gT). The last result necessitates an all-orders resummation of the loop expansion, accounting for multiple soft scatterings of the nearly light-like particles participating in 1↔2 reactions. In this paper we suggest how the regimes can be interpolated into a result applicable for any right-handed neutrino mass and at all temperatures above 160 GeV. The results can also be used for determining the lepton number washout rate in models containing right-handed neutrinos. Numerical results are given in a tabulated form permitting for their incorporation into leptogenesis codes. We note that due to effects from soft Higgs bosons there is a narrow intermediate regime around M∼g{sup 1/2}T in which our interpolation is phenomenological and a more precise study would be welcome.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2015

Towards quantification of vibronic coupling in photosynthetic antenna complexes

Photosynthetic antenna complexes harvest sunlight and efficiently transport energy to the reaction center where charge separation powers biochemical energy storage. The discovery of existence of long lived quantum coherence during energy transfer has sparked the discussion on the role of quantum coherence on the energy transfer efficiency. Early works assigned observed coherences to electronic states, and theoretical studies showed that electronic coherences could affect energy transfer efficiency—by either enhancing or suppressing transfer. However, the nature of coherences has been fiercely debated as coherences only report the energy gap between the states that generate coherence signals. Recent works have suggested that either the coherences observed in photosynthetic antenna complexes arise from vibrational wave packets on the ground state or, alternatively, coherences arise from mixed electronic and vibrational states. Understanding origin of coherences is important for designing molecules for efficient light harvesting. Here, we give a direct experimental observation from a mutant of LH2, which does not have B800 chromophores, to distinguish between electronic, vibrational, and vibronic coherence. We also present a minimal theoretical model to characterize the coherences both in the two limiting cases of purely vibrational and purely electronic coherence as well as in the intermediate, vibronic regime.

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

Engineering Nannochloropsis oceanica for the production of diterpenoid compounds

Abstract Photosynthetic microalgae like Nannochloropsis hold enormous potential as sustainable, light‐driven biofactories for the production of high‐value natural products such as terpenoids. Nannochloropsis oceanica is distinguished as a particularly robust host with extensive genomic and transgenic resources available. Its capacity to grow in wastewater, brackish, and sea waters, coupled with advances in microalgal metabolic engineering, genome editing, and synthetic biology, provides an excellent opportunity. In the present work, we demonstrate how N. oceanica can be engineered to produce the diterpene casbene—an important intermediate in the biosynthesis of pharmacologically relevant macrocyclic diterpenoids. Casbene accumulated after stably expressing and targeting the casbene synthase from Daphne genkwa (DgTPS1) to the algal chloroplast. The engineered strains yielded production titers of up to 0.12 mg g −1 total dry cell weight (DCW) casbene. Heterologous overexpression and chloroplast targeting of two upstream rate‐limiting enzymes in the 2‐C‐methyl‐ d ‐erythritol 4‐phosphate pathway, Coleus forskohlii 1‐deoxy‐ d ‐xylulose‐5‐phosphate synthase and geranylgeranyl diphosphate synthase genes, further enhanced the yield of casbene to a titer up to 1.80 mg g −1 DCW. The results presented here form a basis for further development and production of complex plant diterpenoids in microalgae.

Du, Zhi‐Yan↗
DOE OSTI2025

Methanol at Water–TiO 2 Interfaces: Free Energies of Water and Methanol Dissociation

Methanol adsorption on TiO 2 surfaces has long been studied due to its role in enhancing photocatalytic hydrogen evolution, yet how it modulates surface chemistry under aqueous conditions remains little understood. Using molecular dynamics with an ab initio-based deep neural network potential, we find that methanol adsorption induces markedly different effects on the aqueous surfaces of anatase and rutile, the two common phases of TiO 2 . In anatase, methanol adsorption significantly enhances water dissociation, which is otherwise rare at the neat water interface. This enhancement arises from an alternative dissociation pathway mediated by surface-bound methoxyl groups. In contrast, methanol adsorption tends to suppress water dissociation on rutile, replacing it with thermodynamically favored methanol dissociation. Overall, methanol adsorption in an aqueous environment alters not only the availability of key reactive intermediates involved in hydrogen evolution but also the hydrogen source, which turns out to be primarily methanol on rutile, whereas both water and methanol are consumed on anatase. These results provide mechanistic insights into the coupled roles of organic adsorbates and water at photocatalytic interfaces, with implications on how methanol enhances the activity of H 2 evolution.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Identification of durable and non-durable FeN x sites in Fe–N–C materials for proton exchange membrane fuel cells

We report that while Fe–N–C materials are a promising alternative to platinum for catalysing the oxygen reduction reaction in acidic polymer fuel cells, limited understanding of their operando degradation restricts rational approaches towards improved durability. Here we show that Fe–N–C catalysts initially comprising two distinct FeN x sites (S1 and S2) degrade via the transformation of S1 into iron oxides while the structure and number of S2 were unmodified. Structure–activity correlations drawn from end-of-test 57 Fe Mössbauer spectroscopy reveal that both sites initially contribute to the oxygen reduction reaction activity but only S2 substantially contributes after 50 h of operation. From in situ 57 Fe Mössbauer spectroscopy in inert gas coupled to calculations of the Mössbauer signature of FeN x moieties in different electronic states, we identify S1 to be a high-spin FeN 4 C 12 moiety and S2 a low- or intermediate-spin FeN 4 C 10 moiety. These insights lay the groundwork for rational approaches towards Fe–N–C cathodes with improved durability in acidic fuel cells.

36 MATERIALS SCIENCE↗
DOE OSTI2025

High harmonic generation in Haldane model quantum dots

We study theoretically the nonlinear electron dynamics of Haldane model quantum dots placed in the field of an ultrashort optical pulse. One of the tuning parameters of the Haldane model is the phase accumulated by an electron during its transfer between the next nearest neighbor sites. We study how this parameter affect the nonlinear electron dynamics and the generation of high optical harmonics. With increasing the phase from its zero value to 90°, the low-energy electron states in the conduction and valence bands become more localized near the edges of the quantum dot resulting in suppression of the band gap, enhancement of the dipole inter-band coupling, and strong suppression of the average low-energy electron density of the states. As a result, the nonlinear response of the electron system of a Haldane model quantum dot is the strongest at intermediate values of the phase, ≈ 30− 40°. At these values of the phase, the electron dynamics is irreversible and a few first high-order harmonics have the largest intensities. Here, when the phase approaches 90° value the generation of high harmonics is strongly suppressed.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2010

Role of initial quantum correlation in transient linear response

The linear transient response of a two-level system coupled with an environmental system is studied under correlated and factorized initial conditions. We find that the transient responses in these cases differ significantly from each other, especially for strong system-environment interaction at intermediate temperatures. This means that it is necessary to pay attention to the initial conditions chosen when analyzing experiments on transient linear response, because the conventional factorized initial condition results in an incorrect response, in which the quantum correlation between the relevant system and the environmental system is disregarded.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2013

Collective properties of the final state in processes involving the production of hadron jets

Experimental results obtained by studying soft hadron jets in pion-proton and pion-nucleus reactions at intermediate energies with the aid of traditional collective variables are presented. Analytic approximations that describe, at a qualitative level, the dependences of collective parameters on the energy and multiplicity are proposed. Estimates obtained for strong coupling constant by studying collective variables are in reasonable agreement with its world-average value and with the results extracted by using different methods. The behavior of traditional collective variables as functions of the multiplicity in various interactions makes it possible to obtain a universal estimate for the lower boundary of the region of experimental manifestations of jets in multiparticle-production processes.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2014

Hydrogen Tunneling in Enzymes and Biomimetic Models

Hydrogen transfer reactions play an important role throughout chemistry and biology. In general, hydrogen transfer reactions encompass proton and hydride transfer, which are associated with the transfer of a positively or negatively charged species, respectively, and proton-coupled electron transfer (PCET), which corresponds to the net transfer of one electron and one proton in the simplest case. Such PCET reactions can occur by either a sequential mechanism, in which the proton or electron transfers first, or a concerted mechanism, in which the electron and proton transfer in a single kinetic step with no stable intermediate. Furthermore, concerted PCET reactions can be subdivided into hydrogen atom transfer (HAT), which corresponds to the transfer of an electron and proton between the same donor and acceptor (i.e., the transfer of a predominantly neutral species), and electron-proton transfer (EPT), which corresponds to the transfer of an electron and proton between different donors and acceptors, possibly even in different directions. In all of these types of hydrogen transfer reactions, hydrogen tunneling could potentially play a significant role. The biomimetic portion was supported as part of the Center for Molecular Electrocatalysis, an Energy Frontier Research Center funded by the U. S. Department of Energy, Office of Science, Office of Basic Energy Sciences.

Layfield, Joshua P.↗
DOE OSTI2010

Fermionic-bosonic couplings in a weakly deformed odd-mass nucleus, {sub 41}{sup 93}Nb

A comprehensive level scheme of {sup 93}Nb below 2 MeV has been constructed from information obtained with the {sup 93}Nb(n,n{sup '{gamma}}) and the {sup 94}Zr(p,2n{gamma}{gamma}){sup 93}Nb reactions. Branching ratios, lifetimes, transition multipolarities, and spin assignments have been determined. From M1 and E2 strengths, fermionic-bosonic excitations of isoscalar and isovector characters have been identified from the weak couplings of the {pi}1g{sub 9/2} x {sub 40}{sup 92}Zr and {pi}2p{sub 1/2}{sup -1} x {sub 42}{sup 94}Mo configurations. A microscopic interpretation of such excitations is obtained from shell-model calculations, which use low-momentum effective interactions.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2012

Extension of the Supercritical Carbon Dioxide Brayton Cycle to Low Reactor Power Operation: Investigations using the Coupled ANL Plant Dynamics Code-SAS4A/SASSYS-1 Liquid Metal Reactor Code System

Significant progress has been made on the development of a control strategy for the supercritical carbon dioxide (S-CO 2 ) Brayton cycle enabling removal of power from an autonomous load following Sodium-Cooled Fast Reactor (SFR) down to decay heat levels such that the S-CO 2 cycle can be used to cool the reactor until decay heat can be removed by the normal shutdown heat removal system or a passive decay heat removal system such as Direct Reactor Auxiliary Cooling System (DRACS) loops with DRACS in-vessel heat exchangers. This capability of the new control strategy eliminates the need for use of a separate shutdown heat removal system which might also use supercritical CO 2 . It has been found that this capability can be achieved by introducing a new control mechanism involving shaft speed control for the common shaft joining the turbine and two compressors following reduction of the load demand from the electrical grid to zero. Following disconnection of the generator from the electrical grid, heat is removed from the intermediate sodium circuit through the sodium-to-CO 2 heat exchanger, the turbine solely drives the two compressors, and heat is rejected from the cycle through the CO 2 -to-water cooler. To investigate the effectiveness of shaft speed control, calculations are carried out using the coupled Plant Dynamics Code-SAS4A/SASSYS-1 code for a linear load reduction transient for a 1000 MWt metallic-fueled SFR with autonomous load following. No deliberate motion of control rods or adjustment of sodium pump speeds is assumed to take place. It is assumed that the S-CO 2 turbomachinery shaft speed linearly decreases from 100 to 20% nominal following reduction of grid load to zero. The reactor power is calculated to autonomously decrease down to 3% nominal providing a lengthy window in time for the switchover to the normal shutdown heat removal system or for a passive decay heat removal system to become effective. However, the calculations reveal that the compressor conditions are calculated to approach surge such that the need for a surge control system for each compressor is identified. Thus, it is demonstrated that the S-CO 2 cycle can operate in the initial decay heat removal mode even with autonomous reactor control. Because external power is not needed to drive the compressors, the results show that the S-CO 2 cycle can be used for initial decay heat removal for a lengthy interval in time in the absence of any off-site electrical power. The turbine provides sufficient power to drive the compressors. Combined with autonomous reactor control, this represents a significant safety advantage of the S-CO 2 cycle by maintaining removal of the reactor power until the core decay heat falls to levels well below those for which the passive decay heat removal system is designed. The new control strategy is an alternative to a split-shaft layout involving separate power and compressor turbines which had previously been identified as a promising approach enabling heat removal from a SFR at low power levels. The current results indicate that the split-shaft configuration does not provide any significant benefits for the S-CO 2 cycle over the current single-shaft layout with shaft speed control. It has been demonstrated that when connected to the grid the single-shaft cycle can effectively follow the load over the entire range. No compressor speed variation is needed while power is delivered to the grid. When the system is disconnected from the grid, the shaft speed can be changed as effectively as it would be with the split-shaft arrangement. In the split-shaft configuration, zero generator power means disconnection of the power turbine, such that the resulting system will be almost identical to the single-shaft arrangement. Without this advantage of the split-shaft configuration, the economic benefits of the single-shaft arrangement, provided by just one turbine and lower losses at the design point, are more important to the overall cycle performance. Therefore, the single-shaft configuration shall be retained as the reference arrangement for S-CO 2 cycle power converter preconceptual designs. Improvements to the ANL Plant Dynamics Code have been carried out. The major code improvement is the introduction of a restart capability which simplifies investigation of control strategies for very long transients. Another code modification is transfer of the entire code to a new Intel Fortran complier; the execution of the code using the new compiler was verified by demonstrating that the same results are obtained as when the previous Compaq Visual Fortran compiler was used.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗