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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 613 records · Page 34
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Directed Gas-Phase Formation of The Propargyl Family of Resonance-Stabilized Radicals in The Reactions of Ground-State Carbon Atoms (C; 3 P j ) with Butene Isomers (C 4 H 8 ): Dimethylpropargyl and Ethylpropargyl

The propargyl radical (C 3 H 3 ) is the simplest resonance-stabilized free radical (RSFR), but how does stepwise methyl substitution in the alkene reactant affect its dynamics of their formation? We report a crossed molecular beam study of the reactions of atomic carbon (C, 3 P j ) with four butene isomers (C 4 H 8 ) under single collision conditions at a collision energy of 28 ± 2 kJ mol −1 . Barrierless addition of atomic carbon to the alkene C=C bond triggers ring opening to triplet substituted allenes—a de facto insertion mechanism—followed by unimolecular decomposition via atomic hydrogen (H), methyl (CH 3 ) or ethyl (C 2 H 5 ) loss, yielding a family of propargyl‑type RSFRs. RRKM calculations reveal that the branching ratios are highly sensitive to the alkene structure. While the methyl loss channel, affording 1‑methylpropargyl, dominates for 2 butenes (80–90%), the predicted hydrogen atom loss channel (≈10%) leading to 1,3 dimethylpropargyl is identified in the experiment by comparison with theoretical energetics. For isobutene, a near‑equal competition is seen, with the reaction producing 3‑methylpropargyl (≈50%) and 1,1‑dimethylpropargyl (≈40%), along with 2‑vinylallyl (≈5%), whose formation is supported by the experimental data. Most notably, the reaction with 1 butene uniquely favors an enthalpically driven hydrogen shift, eventually producing 1 vinylallyl (≈38%), which is assigned based on the excellent agreement between the measured and calculated reaction exothermicity. Rapid entropically favored fragmentation channels yield ≈40% of propargyl type species (propargyl, 1- and 3-ethylpropargyls), slightly outcompeting the allyl type product. Furthermore, these results establish a systematic progression from C 2 H 4 to C 4 H 8 , where the increasing alkyl substitution unlocks new fragmentation channels, providing a versatile gas phase route to alkylated RSFRs—key intermediates in the growth of methylated and ethylated PAHs and aliphatic chains in combustion and cold interstellar environments (molecular clouds).

Alkyls↗
DOE OSTI2026

Substitution-Mediated Calcination of Nickel-Based Cathodes: Decoupling Lithiation and Crystallization

Nickel-based layered cathodes such as LiNiO 2 offer high energy density for lithium-ion batteries, yet improvements in cycling performance and safety are required for practical use–often achieved through manganese and cobalt substitution as in LiNi 0.80 Mn 0.10 Co 0.10 O 2 (NMC811). However, how such substitution impacts calcination, the key process that governs lithiation, structural ordering, crystallization, and ultimately the resulting material properties, remains unclear. Here, in this study, we investigate substitution-mediated calcination dynamics in NMC811 compared to LiNiO 2 using multiscale-correlated in situ spectroscopy and atomistic-to-mesoscale modeling. While both systems progress through the same sequence of intermediates toward the thermodynamically favored layered phase, NMC811 exhibits an earlier onset of layering, concurrent with hydroxide decomposition followed by sluggish crystallization. Modeling reveals that Mn and Co lower the energy barrier for lithium incorporation and ordering but increase the penalty for interlayer gliding, thereby slowing crystal growth at elevated temperatures. This substitution-mediated decoupling of lithiation and crystallization explains the fine-grained microstructure observed in NMC811 versus coarsened particles in LiNiO 2 and establishes a mechanistic framework for predictive microstructure engineering of Ni-based cathodes.

Calcination↗
DOE OSTI2024

Long-lived topological time-crystalline order on a quantum processor

Abstract Topologically ordered phases of matter elude Landau’s symmetry-breaking theory, featuring a variety of intriguing properties such as long-range entanglement and intrinsic robustness against local perturbations. Their extension to periodically driven systems gives rise to exotic new phenomena that are forbidden in thermal equilibrium. Here, we report the observation of signatures of such a phenomenon—a prethermal topologically ordered time crystal—with programmable superconducting qubits arranged on a square lattice. By periodically driving the superconducting qubits with a surface code Hamiltonian, we observe discrete time-translation symmetry breaking dynamics that is only manifested in the subharmonic temporal response of nonlocal logical operators. We further connect the observed dynamics to the underlying topological order by measuring a nonzero topological entanglement entropy and studying its subsequent dynamics. Our results demonstrate the potential to explore exotic topologically ordered nonequilibrium phases of matter with noisy intermediate-scale quantum processors.

Science & Technology - Other Topics↗
DOE OSTI2020

Two-magnon bound states in the Kitaev model in a [111] field

It is now well established that the Kitaev honeycomb model in a magnetic field along the [111] direction harbors an intermediate gapless quantum spin liquid (QSL) phase sandwiched between a gapped non-Abelian QSL at low fields $H < H_{c1}$ and a partially polarized phase at high fields $H > H_{c2}$. Here, we analyze the low-field and high-field phases and phase transitions in terms of single- and two-magnon excitations using exact diagonalization and density matrix renormalization group methods. In this work, we find that the energy to create a bound state of two-magnon $Δ_p$ becomes lower than the energy to create a single spin flip $Δ_s$ near $H_{c2}$. In the entire Kitaev spin liquid, $Δ_p < Δ_s$ and both gaps vanish at $H_{c2}$. We make testable predictions for magnon pairing that could be observable in Raman scattering measurements on Kitaev QSL candidate materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Study of the decay D s + → π + π + π - η and observation of the W -annihilation decay D s + → a 0 ( 980 ) + ρ 0

The decay $D^+_s$ → $π^+π^+π^-η$ is observed for the first time, using e + e - collision data corresponding to an integrated luminosity of 6.32 fb -1 collected by the BESIII detector at center-of-mass energies between 4.178 and 4.226 GeV. The absolute branching fraction for this decay is measured to be $\mathscr{B}$($D^+_s$ → $π^+π^+π^-η$) = (3.12 ± 0.13 stat ± 0.90 syst )%. The first amplitude analysis of this decay reveals the substructures in $D^+_s$ → $π^+π^+π^-η$ nd determines the relative fractions and the phases among these substructures. The dominant intermediate process is $D^+_s$ → $a_1$(1260) + $η,a_1$(1260) + → ρ(770) 0 $π^+$ with a branching fraction of (1.73 ± 0.14 stat ±0.08 syst )%. We also observe the W-annihilation process $D^+_s$ → $a_0$(980) + ρ(770) 0 , $a_0$(980) + → $π^+η$ with a branching fraction of (0.21 ± 0.08 stat ± 0.05 syst )%, which is larger than the branching fractions of other measured pure W-annihilation decays by 1 order of magnitude.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2017

Spark and HPC for High Energy Physics Data Analyses

A full High Energy Physics (HEP) data analysis is divided into multiple data reduction phases. Processing within these phases is extremely time consuming, therefore intermediate results are stored in files held in mass storage systems and referenced as part of large datasets. This processing model limits what can be done with interactive data analytics. Growth in size and complexity of experimental datasets, along with emerging big data tools are beginning to cause changes to the traditional ways of doing data analyses. Use of big data tools for HEP analysis looks promising, mainly because extremely large HEP datasets can be represented and held in memory across a system, and accessed interactively by encoding an analysis using highlevel programming abstractions. The mainstream tools, however, are not designed for scientific computing or for exploiting the available HPC platform features. We use an example from the Compact Muon Solenoid (CMS) experiment at the Large Hadron Collider (LHC) in Geneva, Switzerland. The LHC is the highest energy particle collider in the world. Our use case focuses on searching for new types of elementary particles explaining Dark Matter in the universe. We use HDF5 as our input data format, and Spark to implement the use case. We show the benefits and limitations of using Spark with HDF5 on Edison at NERSC.

Sehrish, Saba↗
DOE OSTI2023

Modernist materials synthesis: Finding thermodynamic shortcuts with hyperdimensional chemistry

Synthesis remains a challenge for advancing materials science. A key focus of this challenge is how to enable selective synthesis, particularly as it pertains to metastable materials. This perspective addresses the question: how can “spectator” elements, such as those found in double ion exchange (metathesis) reactions, enable selective materials synthesis? By observing reaction pathways as they happen (in situ) and calculating their energetics using modern computational thermodynamics, we observe transient, crystalline intermediates that suggest that many reactions attain a local thermodynamic equilibrium dictated by local chemical potentials far before achieving a global equilibrium set by the average composition. Furthermore, using this knowledge, one can thermodynamically “shortcut” unfavorable intermediates by including additional elements beyond those of the desired target, providing access to a greater number of intermediates with advantageous energetics and selective phase nucleation. Ultimately, data-driven modeling that unites first-principles approaches with experimental insights will refine the accuracy of emerging predictive retrosynthetic models for complex materials synthesis.

36 MATERIALS SCIENCE↗
DOE OSTI2018

New Neutron-capture Site in Massive Pop III and Pop II Stars as a Source for Heavy Elements in the Early Galaxy

We propose a new neutron-capture site in early metal-poor and metal-free stars of ~20–30 M ⊙ that results from proton ingestion in the He shell during late stages of the stars' lives. Most of the neutron capture occurs in the first lesssim106 s following proton ingestion when 13 C(α, n) 16 O produces neutron densities typical of the intermediate neutron-capture process. This phase may be followed by another lasting gsim10 7 s with 17 O(α, n) 20 Ne producing much lower neutron densities typical of the slow neutron-capture process. We explore the dependence of the proposed neutron-capture nucleosynthesis on the amount and time of proton ingestion, the initial metallicity, and the ensuing supernova shock. We obtain a range of heavy-element abundance patterns, including those attributed to the slow neutron-capture process or a combination of the slow and rapid neutron-capture processes. Our results can account for the observed ubiquity of heavy elements such as Sr and Ba in the early Galaxy and explain puzzling abundance patterns of these elements in at least some very metal-poor (VMP) stars, including those of the carbon-enhanced varieties. In the latter case, the explanation by the single site proposed here differs from the existing paradigm that attributes various classes of VMP stars to enrichment by multiple different sites.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1969

Improved high-temperature-strength nickel-base superalloy

Nickel-base superalloy has a strength of 20,000 psi at 2,200 degrees F, approximately double the strength of the strongest available cast nickel-base alloys. It is not subject to the formation of embrittling phases upon long time exposure at intermediate temperatures.

Freche, J. C.↗
NASA NTRS1988

The 30-GHz monolithic receive module

The fourth year progress is described on a program to develop a 27.5 to 30 GHz GaAs monolithic receive module for spaceborne-communication antenna feed array applications, and to deliver submodules for experimental evaluation. Program goals include an overall receive module noise figure of 5 dB, a 30 dB RF to IF gain with six levels of intermediate gain control, a five bit phase shifter, and a maximum power consumption of 250 mW. Submicron gate length single and dual gate FETs are described and applied in the development of monolithic gain control amplifiers and low noise amplifiers. A two-stage monolithic gain control amplifier based on ion implanted dual gate MESFETs was designed and fabricated. The gain control amplifier has a gain of 12 dB at 29 GHz with a gain control range of over 13 dB. A two-stage monolithic low noise amplifier based on ion implanted MESFETs which provides 7 dB gain with 6.2 dB noise figure at 29 GHz was also developed. An interconnected receive module containing LNA, gain control, and phase shifter submodules was built using the LNA and gain control ICs as well as a monolithic phase shifter developed previously under this program. The design, fabrication, and evaluation of this interconnected receiver is presented. Progress in the development of an RF/IF submodule containing a unique ion implanted diode mixer diode and a broadband balanced mixer monolithic IC with on-chip IF amplifier and the initial design of circuits for the RF portion of a two submodule receiver are also discussed.

Bauhahn, P.↗
NASA NTRS1993

Test-Signal Generator For SNR Calibration

Assembly of commercial and custom-made electronic equipment designed to generate noisy intermediate-frequency or baseband received phase-modulation data-communication signals with accurately known signal-to-noise ratios. Signals used to perform signal-to-noise-ratio calibrations and other tests of responses of data-communication receivers to noisy incoming signals. Underlying principle applicable to generation of test signals for other advanced data-communication receivers.

Gutierrez-Luaces, Benito O.↗
NASA NTRS2014

Orion ECLSS/Suit System Intermediate Pressure Integrated Suit Test

The Intermediate Pressure Integrated Suit Test (IPIST) phase of the integrated system testing of the Orion Vehicle Atmosphere Revitalization System (ARS) technology was conducted for the Multipurpose Crew Vehicle (MPCV) Program within the National Aeronautics and Space Administration (NASA) Exploration Systems Mission Directorate. This test was performed in the eleven-foot human-rated vacuum chamber at the NASA Johnson Space Center by the Crew and Thermal Systems Division. This testing is the second phase of suit loop testing to demonstrate the viability of the Environmental Control and Life Support System (ECLSS) being developed for Orion. The IPIST configuration consisted of development hardware that included the CAMRAS, air revitalization loop fan and suit loop regulator. Two test subjects were in pressure suits at varying suit pressures. Follow-on testing, to be conducted in 2014, will utilize the same hardware with human test subjects in pressure suits at vacuum. This paper will discuss the results and findings of IPIST and will also discuss future testing.

Barido, Richard A.↗
DOE OSTI2018

Comparison of irradiation tolerance of two MAX phases-Ti 4 AlN 3 and Ti 2 AlN

The microstructures of two MAX phases, Ti 2 AlN and Ti 4 AlN 3 , irradiated at room temperature with 70 keV He ions over a wide fluence range have been studied to reveal the dependence of MAX phase irradiation tolerance on structure. Grazing incident x-ray diffraction (GIXRD) reveals that a new set of diffraction peaks appears after ion irradiation for both MAX phases and the positions of diffraction peaks gradually shift towards lower 2θ values with increasing fluence. Transmission electron microscope characterizations show both MAX phases experience a similar structure transformation at low fluences, forming an intermediate structure. The d-spacings derived from electron diffraction analysis of intermediate structures are basically consistent with that of new peaks in GIXRD. At high fluences a nano-twinned microstructure is found in Ti 2 AlN, but no such microstructure is observed in Ti 4 AlN 3 . Based on the simulation results of electron diffractions and the irradiation responses of other MAX phases, the structure characteristics and formation mechanisms of the intermediate structure are derived and the discrepancy in the phase stability of both MAX phases at high fluences is discussed.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Phase stability and transformation in a light-weight high-entropy alloy

Light-weight high-entropy alloys (HEAs) with a vast alloy-design space have offered new avenues to explore novel low-cost, high strength-to-weight ratio structural materials. Studying their phase stability and possible transformations is critical for designing microstructures for optimal material properties. However, the complex local atomic environment of HEAs poses challenges to the fundamental understanding of phase stability and transformation behaviors. The present paper investigates the phase stability and transformation behaviors of a newly-designed light-weight Al 1.5 CrFeMnTi HEA by integrated experimental and theoretical approaches. The coherent precipitation of the L2 1 phase within the body-centered-cubic (BCC) matrix at intermediate temperatures was observed, and the size, shape, coherency, and spatial distribution of the L2 1 phase were subsequently altered through selected annealing treatments. Moreover, the CALculation of PHAse Diagrams (CALPHAD) and first-principle calculations successfully optimize the compositions of light-weight HEAs with a coherent BCC/L2 1 two-phase structure. Finally, shed light by the present study, novel light-weight HEAs, featuring the lower density (below 6 g/cm 3 ) and cost, can be designed for high-temperature applications.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Semiconductor–metal structural phase transformation in MoTe 2 monolayers by electronic excitation

Optical modulation of the crystal structure and materials properties is an increasingly important technique for functionalization of two-dimensional and layered semiconductors, where traditional methods like chemical doping are ineffective. Controllable transformation between the semiconducting (H) and semimetallic (T') polytypes of transition metal chalcogenide monolayers is of central importance to two-dimensional electronics, and thermally-driven and strain-driven examples of this phase transformation have been previously reported. Yet, the possibility of a H–T' phase transformation driven by electronic or optical excitation is less explored and little is known about the potential energy surface and the magnitude of activation barriers or the mechanism of the phase transformation in the excited state. In this work, we model the electronic and ionic structure of excited MoTe 2 crystals and demonstrate how electronic excitation leads to a Fermi-surface-nesting driven softening of phonon modes at the Brillouin zone boundary and the subsequent stabilization of a low-energy intermediate crystal structure along the semiconductor–metal phase transition pathway. The significantly reduced barriers for this transformation upon electronic excitation suggest that optical excitation may enable rapid and controllable synthesis of lateral semiconductor–metal heterophase homojunctions in monolayer materials for use in next-generation two-dimensional nano-electronics applications.

36 MATERIALS SCIENCE↗
DOE OSTI2016

M DWARF ACTIVITY IN THE PAN-STARRS1 MEDIUM-DEEP SURVEY: FIRST CATALOG AND ROTATION PERIODS

We report on an ongoing project to investigate activity in the M dwarf stellar population observed by the Pan-STARRS1 Medium-Deep Survey (PS1-MDS). Using a custom-built pipeline, we refine an initial sample of ∼4 million sources in PS1-MDS to a sample of 184,148 candidate cool stars using color cuts. Motivated by the well-known relationship between rotation and stellar activity, we use a multiband periodogram analysis and visual vetting to identify 270 sources that are likely rotating M dwarfs. We derive a new set of polynomials relating M dwarf PS1 colors to fundamental stellar parameters and use them to estimate the masses, distances, effective temperatures, and bolometric luminosities of our sample. We present a catalog containing these values, our measured rotation periods, and cross-matches to other surveys. Our final sample spans periods of ≲1–130 days in stars with estimated effective temperatures of ∼2700–4000 K. Twenty-two of our sources have X-ray cross-matches, and they are found to be relatively X-ray bright as would be expected from selection effects. Our data set provides evidence that Kepler -based searches have not been sensitive to very slowly rotating stars ( P {sub rot} ≳ 70 day), implying that the observed emergence of very slow rotators in studies of low-mass stars may be a systematic effect. We also see a lack of low-amplitude (<2%) variability in objects with intermediate (10–40 day) rotation periods, which, considered in conjunction with other observational results, may be a signpost of a loss of magnetic complexity associated with a phase of rapid spin-down in intermediate-age M dwarfs. This work represents just a first step in exploring stellar variability in data from the PS1-MDS and, in the farther future, Large Synoptic Survey Telescope.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2017

Gas‐Phase Synthesis of the Elusive Cyclooctatetraenyl Radical (C 8 H 7 ) via Triplet Aromatic Cyclooctatetraene (C 8 H 8 ) and Non‐Aromatic Cyclooctatriene (C 8 H 8 ) Intermediates

Abstract The 1,2,4,7‐cyclooctatetraenyl radical (C 8 H 7 ) has been synthesized for the very first time via the bimolecular gas‐phase reaction of ground‐state carbon atoms with 1,3,5‐cycloheptatriene (C 7 H 8 ) on the triplet surface under single‐collision conditions. The barrier‐less route to the cyclic 1,2,4,7‐cyclooctatetraenyl radical accesses exotic reaction intermediates on the triplet surface, which cannot be synthesized via classical organic chemistry methods: the triplet non‐aromatic 2,4,6‐cyclooctatriene (C 8 H 8 ) and the triplet aromatic 1,3,5,7‐cyclooctatetraene (C 8 H 8 ). Our approach provides a clean gas‐phase synthesis of this hitherto elusive cyclic radical species 1,2,4,7‐cyclooctatetraenyl via a single‐collision event and opens up a versatile, unconventional path to access this previously largely obscure class of cyclooctatetraenyl radicals, which have been impossible to access through classical synthetic methods.

Lucas, Michael↗