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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 721 records · Page 40
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

National Ignition Campaign Data Analysis by an ICF Outsider

A simple DT burn model, with no alpha-particle warming feedback, using a combination of ICF inputs and the measured ion temperature, T, volume compression, C, ablator velocity, v, and burn width time, Δt, can reproduce the national-ignition campaign (NIC) fusion yields with a rms percent difference of ~40%. Analysis suggestion the fusion-yield reproducibility of NIC events with nominally identically measured T, C, v, and Δt is <30%. The highest fusion yields, at a fixed laser energy are obtained with depleted-uranium (DU) hohlraums and high-density carbon (HDC) ablators. Small diameter fit tubes (≤5 μm) enhance fusion yields by an average of 26±15% relative to 10-μm diameter fit tubes. A dependence of fusion yield on the diameter of the capsule relative to the diameter of the hohlraum is inferred for fixed T, C, v, and Δt. No evidence of conditions close to ignition, or alpha-particle warming is found in the existing NIC data with LEH< 2MJ. To obtain a predictive model for extrapolation proposes we map the T, C, and v into power laws as a function of LEH. The above mentioned extrapolatable model has a rms percent difference from the yields of the second half of the NIC of (56 ± 4)%. Higher (and significantly lower) DT temperatures are obtained with HDC ablators (and low-foot drives). The highest compressions are obtained via low-foot drives, but this does not compensate for the corresponding lower temperatures. An extrapolation of the presented model suggests significant alpha-particle heating at an LEH of ~5 MJ. It is hoped that others more familiar it the conditions needed for ignition will use to presented model to estimate the LEH required for ignition.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

Adversarial autoencoder ensemble for fast and probabilistic reconstructions of few-shot photon correlation functions for solid-state quantum emitters

Second-order photon correlation measurements [g (2) (τ) functions] are widely used to classify single-photon emission purity in quantum emitters or to measure the multiexciton quantum yield of emitters that can simultaneously host multiple excitations – such as quantum dots – by evaluating the value of g (2) (τ = 0). Accumulating enough photons to accurately calculate this value is time consuming and could be accelerated by fitting of few-shot photon correlations. Here, we develop an uncertainty-aware, deep adversarial autoencoder ensemble (AAE) that reconstructs noise-free g (2) (τ) functions from noise-dominated, few-shot inputs. The model is trained with simulated g (2) (τ) functions that are facilely generated by Poisson sampling time bins. The AAE reconstructions are performed orders-of-magnitude faster, with reconstruction errors and estimates of g (2) (τ = 0) that are lower in variance and similar in accuracy compared to Maximum likelihood estimation and Levenberg-Marquardt least-squares fitting approaches, for simulated and experimentally measured few-shot g (2) (τ) functions (~100 two-photon events) of InP/ZnS/ZnSe and CdS/CdSe/CdS quantum dots. The deep-ensemble model comprises eight individual autoencoders, allowing for probabilistic reconstructions of noise-free g (2) (τ) functions, and we show that the predicted variance scales inversely with number of shots, with comparable uncertainties to computationally intensive Markov chain Monte Carlo sampling. Furthermore, this work demonstrates the advantage of machine learning models to perform uncertainty-aware, fast, and accurate reconstructions of simple Poisson-distributed photon correlation functions, allowing for on-the-fly reconstructions and accelerated materials characterization of solid-state quantum emitters.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Observation of the ϒ ( 3 S ) Meson and Suppression of ϒ States in Pb-Pb Collisions at s N N = 5.02 TeV

The production of ϒ ( 2 S ) and ϒ ( 3 S ) mesons in lead-lead (Pb-Pb) and proton-proton ( p p ) collisions is studied in their dimuon decay channel using the CMS detector at the LHC. The ϒ ( 3 S ) meson is observed for the first time in Pb-Pb collisions, with a significance above 5 standard deviations. The ratios of yields measured in Pb-Pb and p p collisions are reported for both the ϒ ( 2 S ) and ϒ ( 3 S ) mesons, as functions of transverse momentum and Pb-Pb collision centrality. These ratios, when appropriately scaled, are significantly less than unity, indicating a suppression of ϒ yields in Pb-Pb collisions. This suppression increases from peripheral to central Pb-Pb collisions. Furthermore, the suppression is stronger for ϒ ( 3 S ) mesons compared to ϒ ( 2 S ) mesons, extending the pattern of sequential suppression of quarkonium states in nuclear collisions previously seen for the J / ψ , ψ ( 2 S ) , ϒ ( 1 S ) , and ϒ ( 2 S ) mesons. © 2024 CERN, for the CMS Collaboration 2024 CERN

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2023

Multiplicity and rapidity dependence of $\textrm{K}^{*}(\mathrm {{\textbf {892}}})^{0}$ and $\mathrm {\phi ({\textbf {1020}})}$ production in p–Pb collisions at $\sqrt{s_{\textrm{NN}}} =$ 5.02 TeV

The transverse-momentum (p T ) spectra of K*(892) 0 and Φ(1020) measured with the ALICE detector up to p T = 16 GeV/c in the rapidity range -1.2 < y < 0.3, in p–Pb collisions at the center-of-mass energy per nucleon–nucleon collision $\sqrt{s_{\textrm{NN}}}$ = 5.02 TeV are presented as a function of charged particle multiplicity and rapidity. The measured p T distributions show a dependence on both multiplicity and rapidity at low p T whereas no significant dependence is observed at high p T . A rapidity dependence is observed in the p T -integrated yield (dN/dy), whereas the mean transverse momentum ($\langle$p T $\rangle$) shows a flat behavior as a function of rapidity. The rapidity asymmetry (Y asym ) at low p T (< 5 GeV/c) is more significant for higher multiplicity classes. At high p T , no significant rapidity asymmetry is observed in any of the multiplicity classes. Both K*(892) 0 and Φ(1020) show similar Y asym . The nuclear modification factor (Q CP ) as a function of p T shows a Cronin-like enhancement at intermediate p T , which is more prominent at higher rapidities (Pb-going direction) and in higher multiplicity classes. At high p T (> 5 GeV/c), the Q CP values are greater than unity and no significant rapidity dependence is observed.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

First-Principles Quantum Transport Modeling of Spin-Transfer and Spin-Orbit Torques in Magnetic Multilayers

A unified approach for computing (i) spin-transfer torque in magnetic trilayers like spin valve and magnetic tunnel junction, where injected charge current flows perpendicularly to interfaces, and (ii) spin-orbit torque in magnetic bilayers of the type ferromagnet/spin-orbit-coupled material, where injected charge current flows parallel to the interface, was reviewed. The experimentally explored and technologically relevant spin-orbit-coupled materials include 5d heavy metals, topological insulators, Weyl semimetals, and transition metal dichalcogenides. This approach requires to construct the torque operator for a given Hamiltonian of the device and the steady-state nonequilibrium density matrix, where the latter is expressed in terms of the nonequilibrium Green’s functions and split into three contributions. Tracing these contributions with the torque operator automatically yields field-like and damping-like components of spin-transfer torque or spin-orbit torque vector, which is particularly advantageous for spin-orbit torque where the direction of these components depends on the unknown-in-advance orientation of the current-driven nonequilibrium spin density in the presence of spin-orbit coupling. Illustrative examples are provided by computing spin-transfer torque in a one-dimensional toy model of a magnetic tunnel junction and realistic Co/Cu/Co spin valve, both of which are described by first-principles Hamiltonians obtained from noncollinear density functional theory calculations, as well as by computing spin-orbit torque in a ferromagnetic layer described by a tight-binding Hamiltonian which includes spin-orbit proximity effect within ferromagnetic monolayers assumed to be generated by the adjacent monolayer transition metal dichalcogenide. In addition, it is shown here how spin-orbit proximity effect, quantified by computing (via first-principles retarded Green’s function) spectral functions and spin textures on monolayers of realistic ferromagnetic material like Co in contact with heavy metal or monolayer transition metal dichalcogenide, can be tailored to enhance the magnitude of spin-orbit torque. Furthermore, errors made in the calculation of spin-transfer torque are quantified when using Hamiltonian from collinear density functional theory, with rigidly rotated magnetic moments to create noncollinear magnetization configurations, instead of proper (but computationally more expensive) self-consistent Hamiltonian obtained from noncollinear density functional theory.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2017

Extracting Natural Biosurfactants from Humus Deposits for Subsurface Engineering Applications

Environmentally benign, economical, and effective surfactants and additives are needed in engineering subsurface energy recovery processes. Biosurfactants have some advantages over chemically synthesized surfactants, but the high costs of microbial-biosynthesis limit their applications in subsurface engineering. In this work, we propose to use naturally occurring biosurfactants contained within Earth's readily available and inexpensive humus deposits for subsurface engineering applications. We collected humus samples of different types from four different regions, and developed a simple method for extracting natural biosurfactant (NBS) using only four common chemicals. The average NBS extraction yields are 16 ± 3% of the raw humus. No significant differences in elemental composition and functional group chemistry were found among the NBS extracted from humus of different origins, suggesting that any humus deposit can be used for NBS extraction. Measurements of interfacial tensions between air-water and supercritical (sc) CO 2 -water interfaces indicate that the NBS is a highly effective surfactant. NBS has good foaming ability. Preliminary tests with only 0.5 mass % NBS in the aqueous phase (no other additives) yielded scCO 2 -in-water foams of 83% foam quality. The apparent viscosity of 13 cP measured at a shear rate of 2320 s -1 indicates that much higher viscosities are achievable at lower shear rates. Finally, these results suggest that NBS merits further research and development for potential applications in subsurface energy production.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2023

The Predictive Power of Exact Constraints and Appropriate Norms in Density Functional Theory

Ground-state Kohn-Sham density functional theory provides, in principle, the exact ground-state energy and electronic spin densities of real interacting electrons in a static external potential. In practice, the exact density functional for the exchange-correlation (xc) energy must be approximated in a computationally efficient way. About 20 mathematical properties of the exact xc functional are known. In this work, we review and discuss these known constraints on the xc energy and hole. By analyzing a sequence of increasingly sophisticated density functional approximations (DFAs), we argue that (a) the satisfaction of more exact constraints and appropriate norms makes a functional more predictive over the immense space of many-electron systems and (b) fitting to bonded systems yields an interpolative DFA that may not extrapolate well to systems unlike those in the fitting set. We discuss both how the class of well-described systems has grown along with constraint satisfaction and the possibilities for future functional development.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Measurement of angular and momentum distributions of charged particles within and around jets in Pb+Pb and p p collisions at s NN = 5.02 TeV with the ATLAS detector

CERN-LHC. Studies of the fragmentation of jets into charged particles in heavy-ion collisions can provide information about the mechanism of jet-quenching by the hot and dense QCD matter created in such collisions, the quark-gluon plasma. This paper presents a measurement of the angular distribution of charged particles around the jet axis in sNN=5.02 TeV Pb+Pb and pp collisions, using the ATLAS detector at the LHC. The Pb+Pb and pp data sets have integrated luminosities of 0.49 nb−1 and 25 pb−1, respectively. The measurement is performed for jets reconstructed with the anti-kt algorithm with radius parameter R=0.4 and is extended to an angular distance of r=0.8 from the jet axis. Results are presented as a function of Pb+Pb collision centrality and distance from the jet axis for charged particles with transverse momenta in the 1−63 GeV range, matched to jets with transverse momenta in the 126−316 GeV range and an absolute value of jet rapidity of less than 1.7. Modifications to the measured distributions are quantified by taking a ratio to the measurements in pp collisions. Yields of charged particles with transverse momenta below 4 GeV are observed to be increasingly enhanced as a function of angular distance from the jet axis, reaching a maximum at r=0.6. Charged particles with transverse momenta above 4 GeV have an enhanced yield in Pb+Pb collisions in the jet core for angular distances up to r=0.05 from the jet axis, with a suppression at larger distances.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Enhanced Guest@MOF Interaction via Stepwise Thermal Annealing: TCNQ@Cu 3 (BTC) 2

Confinement of guest molecules in porous materials such as metal organic frameworks (MOFs) promises to deliver emergent properties separate from those of the individual components. Understanding the confinement mechanism is therefore important for the development of new synthesis routes that adjust MOF properties for specific applications. In this work, we developed a new synthetic method to confine guest molecules into MOF pores through a stepwise thermal annealing process, wherein the confinement of 7,7,8,8-tetracyanoquinodimethane (TCNQ) guest molecules into Cu 3 (BTC) 2 (BTC = benzene-1,3,5-tricarboxylic acid) MOF host is used as an example of how novel materials can be created with new physical properties. The stepwise thermal annealing process includes 1) an activation process of pristine Cu 3 (BTC) 2 MOF to maximizes the TCNQ guest loading in the MOF host by effectively removing the residual solvents and 2) post-annealing of the TCNQ infiltrated MOF to enhances the interaction of the confined guest molecules with the MOF host. Obtained experimental results based on thermogravimetric analysis, N 2 gas adsorption, electron microscopy, X-ray diffraction and infrared absorption, combined with density functional theory calculations provide evidence that the use of a stepwise thermal annealing process yields enhancements in the guest loading, packing and interaction between the TCNQ guest and the MOF host. The new hybrid TCNQ@Cu 3 (BTC) 2 system is stable and shows no significant signs of structural degradation even after submersion in water. This is due to the presence of significantly stronger interactions of TCNQ with the frame-work metal ions compared to those of the water molecules competing for the same framework binding sites. It was also found that TCNQ@Cu 3 (BTC) 2 system maintains a significant CO 2 and CH 4 adsorption potential compared to the pristine MOF. The synthetic route developed in this work yields novel guest@MOF hybrid systems that will be useful for many MOF-based applications such as gas separations and chemical sensors performed under humid conditions.

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

Spin dynamics of the centrosymmetric skyrmion material GdRu 2 Si 2

Magnetic skyrmion crystals are traditionally associated with non-centrosymmetric crystal structures; however, it has been demonstrated that skyrmion crystals can be stabilized by competing interactions in centrosymmetric crystals. To understand and optimize the physical responses associated with topologically nontrivial skyrmion textures, it is important to quantify their magnetic interactions by comparing theoretical predictions with spectroscopy data. Here, we present neutron diffraction and spectroscopy data on the centrosymmetric skyrmion material GdRu 2 Si 2 and show that the key spectroscopic features can be explained by magnetic interactions calculated using density functional theory. We further show that the recently proposed 2-q “topological spin stripe” structure yields better agreement with our data than a 1-q helical structure and identify how the magnetic structure evolves with temperature.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Measurements of dielectron production in Au + Au collisions at s N N = 27 , 39, and 62.4 GeV from the STAR experiment

We report systematic measurements of dielectron (e + e – ) invariant-mass M ee spectra at midrapidity in Au + Au collisions at s N N = 27 = 27, 39, and 62.4 GeV taken with the STAR detector at the Relativistic Heavy Ion Collider. For all energies studied, a significant excess yield of dielectrons is observed in the low-mass region ( 0.40 < M ee < 0.75 MeV / c 2 ) compared to hadronic cocktail simulations at freeze-out. Models that include an in-medium broadening of the ρ -meson spectral function consistently describe the observed excess. In addition, we report acceptance-corrected dielectron-excess spectra for Au + Au collisions at midrapidity ( |y ee | < 1) in the 0–80% centrality bin for each collision energy. The integrated excess yields for 0.4 < M ee < 0.75 GeV / c 2 , normalized by the charged particle multiplicity at midrapidity, are compared with previously published measurements for Au + Au at s N N = 27 = 19.6 and 200 GeV. Models that include an in-medium broadening of the ρ -meson spectral function consistently describe the observed excess. Furthermore, the normalized excess yields in the low-mass region show no significant collision energy dependence. The data, however, are consistent with model calculations that demonstrate a modest energy dependence.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2021

A novel photomultiplier tube neutron time-of-flight detector

A traditional neutron time-of-flight (nTOF) detector used in inertial confinement fusion consists of a scintillator coupled with a photomultiplier tube (PMT). The instrument response function (IRF) of such a detector is dominated by the scintillator-light decay. At DT neutron yields larger than 1013 a novel detector consisting of a microchannel-plate photomultiplier tube in a housing without a scintillator (PMT nTOF) can be used to measure DT yield, ion temperature, and neutron velocity. Most of the neutron signal in PMT nTOF is produced from neutron interaction with a PMT window. The direct interaction of neutrons with MCP has negligible contribution. The elimination of the scintillator removes the scintillator decay from the instrument response function and makes the IRF of the PMT nTOF faster, which makes the ion temperature and neutron velocity measurements more accurate. Three PMT nTOFs were deployed on the OMEGA Laser System for the first time to diagnose inertial confinement fusion plasma. Here, the design details, characteristics, and calibration results of these detectors in DT implosions on OMEGA are presented. Recommendations on the use of different PMTs for specific applications are provided.

47 OTHER INSTRUMENTATION↗
DOE OSTI2019

Selective C−H Functionalization of Methane and Ethane by a Molecular Sb V Complex

Abstract Owing to the strong nonpolar bonds involved, selective C−H functionalization of methane and ethane to esters remains a challenge for molecular homogeneous chemistry. We report that the computationally predicted main‐group p ‐block Sb V (TFA) 5 complex selectively functionalizes the C−H bonds of methane and ethane to the corresponding mono and/or diol trifluoroacetate esters at 110–180 °C with yields for ethane of up to 60 % with over 90 % selectivity. Experimental and computational studies support a unique mechanism that involves Sb V ‐mediated C−H activation followed by functionalization of a Sb V ‐alkyl intermediate.

Koppaka, Anjaneyulu↗
DOE OSTI2020

Elastic depths for detecting shape anomalies in functional data

This this paper, we propose a new family of depth measures called the elastic depths that can be used to greatly improve shape anomaly detection in functional data. Shape anomalies are functions that have considerably different geometric forms or features from the rest of the data. Identifying them is generally more difficult than identifying magnitude anomalies because shape anomalies are often not distinguishable from the bulk of the data with visualization methods. The proposed elastic depths use the recently developed elastic distances to directly measure the centrality of functions in the amplitude and phase spaces. Measuring shape outlyingness in these spaces provides a rigorous quantification of shape which, in turn, gives the elastic depths a strong theoretical and practical advantage over other methods in detecting shape anomalies. A simple boxplot and thresholding method are introduced to identify shape anomalies using the elastic depths. We assess the elastic depth's detection skill on simulated shape outlier scenarios and compare them against popular shape anomaly detectors. Finally, bond yields, image outlines, and hurricane trajectories are used to demonstrate our method's applicability to functional data observed on three different manifolds.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2018

Vapor-Phase Hydrodeoxygenation of Guaiacol to Aromatics over Pt/HBeta: Identification of the Role of Acid Sites and Metal Sites on the Reaction Pathway

Hydrodeoxygenation of guaiacol, a phenolic compound derived from lignin fraction of biomass, over a Pt/HBeta catalyst at 350 °C and atmospheric pressure produces benzene, toluene, xylenes, and C9+ aromatics with yield of 42%, 29%, 12%, and 5%, respectively. Reaction pathways for conversion of two functional groups (hydroxyl and methoxyl) over the bifunctional catalyst were studied. Both guaiacol and intermediate products (catechol and cyclopentanone) were fed onto zeolite HBeta and Pt/SiO2 to identify the individual role of acid site and metal site. Acid sites (mainly Brønsted acid site, BAS) catalyze transalkylation and dehydroxylation reactions in sequence, producing phenol, cresols and xylenols as the major products at high conversion. Pt sites catalyze demethylation reaction resulting in catechol as the primary product, which can either be deoxygenated to phenol followed by phenol to benzene, or decarbonylated to cyclopentanone and further to butane. The close proximity of Pt and BAS in bifunctional Pt/HBeta enables both transalkylation and deoxygenation reactions with inhibited demethylation and decarbonylation reactions, producing aromatics as major final products with a total yield > 85%. Both activity and stability of bifunctional Pt/HBeta during hydrodeoxygenation of guaiacol is improved compared to HBeta and Pt/SiO2. The addition of water to the feed further improves the activity and stability via hydrolysis of O-CH3 bond of guaiacol on BAS and removing coke around Pt.

Nie, Lei↗
DOE OSTI2022

Hyperbranched PDMAEMA-functionalized SiO 2 microparticles: ATRP polymerization and grafting in a continuous flow reactor

Flow chemistry offers high reaction yield, kinetic control, improved safety, reliability, scalability, and greater degree of process control. Herein, hyperbranched polymer-grafted silica microparticles (HP-SMPs) are synthesized in a commercially available flow reactor through atom transfer radical polymerization. Initiator-anchored silica microparticles are obtained by in situ silanization in the flow reactor. Hyperbranched poly[2-(dimethylamino)ethylmethacrylate] chains are grafted onto the initiator-anchored SMPs through inimer–monomer ratio control. To demonstrate the efficiency and universality of this approach in grafting polymers onto SMPs, multiple hyperbranched polymeric structures are obtained by varying the inimer concentration. Dye absorption test is conducted to demonstrate the potential applications of HP-SMPs.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Substituent Effects on Transient, Carbodiimide-Induced Geometry Changes in Diphenic Acids

Nucleotide-induced conformational changes in motor proteins are key to many important cell functions. Inspired by this biological behavior, we report a simple chemically fueled system that exhibits carbodiimide-induced geometry changes. Bridging via transient anhydride formation leads to a significant reduction of the twist about the biaryl bond of substituted diphenic acids, giving a simple molecular clamp. The kinetics are well-described by a simple mechanism, allowing structure–property effects to be determined. The kinetic parameters can be used to derive important characteristics of the system such as the efficiencies (anhydride yields), maximum anhydride concentrations, and overall lifetimes. Transient diphenic anhydrides tolerate steric hindrance ortho to the biaryl bond but are significantly affected by electronic effects, with electron-deficient substituents giving lower yields, peak conversions, and lifetimes. Furthermore, the results provide useful guidelines for the design of functional systems incorporating diphenic acid units.

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

Right band gaps for the right reason at low computational cost with a meta-GGA

In density functional theory, traditional explicit density functionals such as the local density approximation and generalized gradient approximations cannot accurately predict the band gap of solids for a fundamental reason: They lack the exchange-correlation derivative discontinuity. By comparing Kohn-Sham and generalized Kohn-Sham calculations, we here show that the nonempirical meta-generalized-gradient-approximation (meta-GGA) TASK from Aschebrock and Kümmel [Phys. Rev. Res. 1, 033082 (2019)] predicts the right gaps for the right reason, i.e., as a combination of a proper Kohn-Sham gap and a substantial derivative discontinuity contribution. For many materials from small-gap semiconductors to large-gap insulators, the proper band gap is thus obtained. Here we further study a group of metal-halide perovskites for which the band gap is notoriously hard to predict. For these materials, TASK yields band gaps very similar to the nonlocal screened hybrid Heyd-Scuseria-Ernzerhof functional, yet at a fraction of the hybrid functional’s computational cost. We discuss the influence of correlation functionals, and open questions in the comparison of calculated band gaps with experimental ones.

36 MATERIALS SCIENCE↗