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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 1,171 records · Page 65
All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

Fermi-Löwdin orbital self-interaction correction to magnetic exchange couplings

We analyze the effect of removing self-interaction error on magnetic exchange couplings using the Fermi-Löwdin orbital self-interaction correction (FLOSIC) method in the framework of density functional theory (DFT). We compare magnetic exchange couplings obtained from self-interaction-free FLOSIC calculations with the local spin density approximation (LSDA) with several widely used DFT realizations and wave function based methods. To this end, we employ the linear H–He–H model system, six organic radical molecules, and [Cu 2 Cl 6 ] 2- as representatives of different types of magnetic interactions. Finally, we show that the simple self-interaction-free version of LSDA improves calculated couplings with respect to LSDA in all cases, even though the nature of the exchange interaction varies across the test set, and in most cases, it yields results comparable to modern hybrids and range-separated approximate functionals.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Absorptive Hydrogen Scavenging for Enhanced Aromatics Yield During Non–oxidative Methane Dehydroaromatization on Mo/H–ZSM–5 Catalysts

Addition of Zr metal particles to MoC x /ZSM–5 in interpellet mixtures (2:1 weight ratio) resulted in maximum single–pass methane conversion of 27 % for dehydroaromatization at 973 K (in significant excess of the equilibrium prescribed circa 10 % conversion at these conditions) and a concurrent 1.4–5.6–fold increase in aromatic product yields due to circumvention of thermodynamic equilibrium limitations by absorptive H 2 removal by Zr while retaining cumulative aromatic product selectivity. Here, the absorptive function of the polyfunctional catalyst formulation can be regenerated by thermal treatment in He flow at 973 K, yielding above–equilibrium methane conversion in successive regeneration cycles. H 2 uptake experiments demonstrate formation of bulk ZrH 1.75 on hydrogen absorption by Zr at 973 K. Cooperation between absorption and catalytic centers distinct in location and function enables circumvention of persistent thermodynamic challenges in non–oxidative methane dehydrogenation.

03 NATURAL GAS↗
DOE OSTI2016

Cohesive energy and structural parameters of binary oxides of groups IIA and IIIB from diffusion quantum Monte Carlo

We have applied the diffusion quantum Monte Carlo (DMC) method to calculate the cohesive energy and the structural parameters of the binary oxides CaO, SrO, BaO, Sc{sub 2}O{sub 3}, Y{sub 2}O{sub 3}, and La{sub 2}O{sub 3}. The aim of our calculations is to systematically quantify the accuracy of the DMC method to study this type of metal oxides. The DMC results were compared with local, semi-local, and hybrid Density Functional Theory (DFT) approximations as well as with experimental measurements. The DMC method yields cohesive energies for these oxides with a mean absolute deviation from experimental measurements of 0.18(2) eV, while with local, semi-local, and hybrid DFT approximations, the deviation is 3.06, 0.94, and 1.23 eV, respectively. For lattice constants, the mean absolute deviations in DMC, local, semi-local, and hybrid DFT approximations are 0.017(1), 0.07, 0.05, and 0.04 Å, respectively. DMC is a highly accurate method, outperforming the DFT approximations in describing the cohesive energies and structural parameters of these binary oxides.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Performance and Self-Consistency of the Generalized Dielectric Dependent Hybrid Functional

Here, we analyze the performance of the recently proposed screened exchange constant functional (SX) on the GW100 test set, and we discuss results obtained at different levels of self-consistency. The SX functional is a generalization of dielectric dependent hybrid functionals to finite systems; it is nonempirical and depends on the average screening of the exchange interaction. We compare results for ionization potentials obtained with SX to those of CCSD(T) calculations and experiments, and we find excellent agreement, on par with recent state of the art methods based on many body perturbation theory. Applying SX perturbatively to correct PBE eigenvalues yields improved results in most cases, except for ionic molecules, for which wave function self-consistency is instead crucial. Calculations where wave functions and the screened exchange constant (α SX ) are determined self-consistently, and those where α SX is fixed to the value determined within PBE, yield results of comparable accuracy. Perturbative G 0 W 0 corrections of eigenvalues obtained with self-consistent αSX are small on average, for all molecules in the GW100 test set.

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

Planar Anisotropy, Tension–Compression Asymmetry, and Deep Drawing Behavior of Commercially Pure Titanium at Room Temperature

The planar anisotropy (PA) and tension–compression asymmetry (TCA) of the CP-Ti were investigated via uniaxial tension and compression tests at room temperature. The formability and the earing behavior of the CP-Ti sheet were studied via deep drawing experiment. The deep drawing simulations using the uniaxial tensile and the compressive curves as the hardening rules were compared with each other and with the experimental results. The CP-Ti sheet showed PA and TCA in yielding and strain hardening. The PA was characterized by the plastic strain ratio r{sub 0}, r{sub 45}, and r{sub 90} of 1.47, 2.06, and 2.05. The TCA showed PA, which showed tension–compression yield strength ratios of 1.12, 1.08, and 1.04 in 0°, 45°, and 90° in the rolling direction, and tensile and compressive hardening exponent ratios of 0.86, 0.8, and 0.62. The orientation distribution functions (ODFs) analysis demonstrated that the tensile and the compressive deformation textures were different and showed PA. The simulative results, including the simulated forming force and the earing profiles using the uniaxial tensile and compressive curves as the hardening rules, were not in agreement with each other. The results were not in good agreement with the experimental results, implying that the TCA had an important effect on the formability of the sheet. The TCA tended to reduce the thickness of the deep drawing parts, increase the earing ratio, and affect the drawing force.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Detailed characterization of particulate matter emitted by lean-burn gasoline direct injection engine

This study presents detailed characterization of the chemical and physical properties of PM emitted by a 2.0L BMW lean-burn turbocharged GDI engine operated under a number of combustion strategies that include lean homogeneous, lean stratified, stoichiometric, and fuel rich conditions. We characterized PM number concentrations, size distributions, and the size, mass, compositions, and effective density of fractal and compact individual exhaust particles. For the fractal particles, these measurements yielded fractal dimension, average diameter of primary spherules, and number of spherules, void fraction, and dynamic shape factors as function of particle size. Overall, the PM properties were shown to vary significantly with engine operation condition. Lean stratified operation yielded the most diesel-like size distribution and the largest PM number and mass concentrations, with nearly all particles being fractal agglomerates composed of elemental carbon with small amounts of ash and organics. In contrast, stoichiometric operation yielded a larger fraction of ash particles, especially at low speed and low load. Three distinct forms of ash particles were observed, with their fractions strongly dependent on engine operating conditions: sub-50 nm ash particles, abundant at low speed and low load, ash-containing fractal particles, and large compact ash particles that significantly contribute to PM mass loadings

Environmental Molecular Sciences Laboratory↗
DOE OSTI2015

Using Force-Matched Potentials To Improve the Accuracy of Density Functional Tight Binding for Reactive Conditions

We show that force matching can be used to determine accurate empirical repulsive energies for the density functional tight binding method (DFTB) for chemical reactivity in condensed phases. Our approach yields improved results over previous parametrizations for molten liquid carbon and a phenolic polymer under combustion conditions. The method that we present here allows for predictions of chemical properties over longer time periods than accessible via Kohn–Sham density functional theory while retaining its accuracy.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Evolving charge correlations in a hybrid model with both hydrodynamics and hadronic Boltzmann descriptions

Background: Correlations from charge correlation, known as charge balance functions, provide critical tests of the chemical evolution of matter in a heavy-ion collision. Comparisons of experimental balance functions with calculations from parametric descriptions of the final state suggest that the charge production in the earliest stages of a heavy-ion collision are consistent with having generated an amount of light up, down, and strange quarks that are largely consistent with expectations for creating a chemically equilibrate quark-gluon plasma. Purpose: This work describes a full simulation of the evolving correlations superimposed on a state-of-the-art microscopic description of the collision. Methods: The creation and diffusion of balancing charges is modeled on the background of a hybrid description of the evolution based on hydrodynamics, for when the matter’s temperature is above 155 MeV, and a microscopic hadronic simulation, for the breakup stage. The translation of the charge-charge correlation function, indexed by the flavors up, down, and strange, into correlations between specific hadron species is built on the assumption that differential charges enhance differential yields according to statistical equilibrium. Monte Carlo methods are implemented when applicable. Results: The charge balance functions are predicted for pairs indexed by charge alone or by whether the particle pairs are any combination of pions, kaons, or protons. We report comparisons with experiment are remarkably successful except for the proton-kaon balance functions. Conclusions: This demonstrates first that two-particle correlations from charge conservation can be calculated for a state-of-the-art model of the evolution with moderate amounts of computation. Aside from the magnitude of the proton-kaon correlations, the calculations well describe preliminary experimental results from the STAR Collaboration at the Relativistic Heavy Ion Collider. Ignoring the one disagreement, this suggests that the matter in a heavy-ion collision comes close to maintaining chemical equilibrium during the superhadronic stage of a heavy-ion collision.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
NASA NTRS1989

Time domain unsteady incompressible cascade airfoil theory for helicopter rotors in hover

A detailed derivation of a finite-time arbitrary-motion incompressible cascade theory is presented for both Laplace and frequency domains. The generalized cascade lift deficiency function is shown to be consistent with the generalized Theodorsen's lift deficiency function when the wake spacing approaches infinity or when the reduced frequency tends to infinity; it also yields a correct value for the zero reduced frequency limit. Efficient numerical procedures are presented for the evaluation of the cascade lift deficiency function. Numerical examples comparing the cascade lift deficiency function with Loewy's (1957) rotary-wing lift deficiency function in frequency domain are presented. Pade approximants of the cascade lift deficiency function are constructed using a Bode plot approach that allows for complex poles. A general-purpose optimization program is used to determine the coefficients of the approximant.

Dinyavari, M. A. H.↗
DOE OSTI2021

Easier Access to Functional Furans

Traditional furan alkylation utilizes catalyst materials are unsafe, produce hazardous waste, and yield low reaction products. Researchers at Los Alamos National Laboratory have developed a new method to enable industries to produce valuable chemicals from biomass more safely with higher yields and less waste. This method has been successfully demonstrated on the benchtop, and is ready for testing to scale up for industrial synthesis applications. Los Alamos is seeking a licensee to scale this technology in-house, or a Cooperative Research and Development Agreement (CRADA) partner to scale the method within the Laboratory for a specific purpose.

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

Using real-time nuclear activation detectors for measuring neutron yields from D(D, T)n reactions on the national ignition facility (NIF)

The National Ignition Facility (NIF) has 48 Real-Time Nuclear Activation Detectors distributed around the target chamber capable of measuring deuterium-triton reaction neutron yields with high precision. Here, in this work, we extend this functionality to deuterium–deuterium (DD) reaction neutrons using a nuclear reaction that occurs in the detector’s scintillator material. The corresponding decay of the activated material has a very short half-life of 5 s, which necessitates rapid data collection immediately following an experiment. In this regime, dead time can be very high (>50%) adding significant uncertainty to the measurement. To combat this, we have developed a dead time model that can self-consistently describe the measured data. Initial results show reasonable agreement (within 20%) with DD neutron yields from neutron time-of-flight spectrometers.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2019

Effects of Randomly End-Linked Copolymer Network Parameters on the Formation of Disordered Cocontinuous Phases

Randomly end-linked copolymer networks (RECNs) provide a robust route to cocontinuous nanoscale structures, yielding opportunities to integrate desirable and distinct properties of the constituent materials. In this report, we rely on gravimetric and mechanical analysis of polystyrene (PS)/poly(dl-lactide) (PLA) RECNs to characterize the continuity of both phases as a function of four key network parameters. (1) For symmetric (M n,PS ≈ M n,PLA ) RECNs, variations in strand length reveal a critical segregation strength of χ(N PS + N PLA ) ≈ 11 required for microphase separation, above which the disordered cocontinuous phase spans roughly 30 wt % in composition, with dispersed domains of the minority phase residing on either side. Increasing the strand length above this threshold increases the characteristic d spacing but has little effect on the boundaries of the cocontinuous phase. (2) For asymmetric strand lengths, M n,PS ≠ M n,PLA , the d spacing is shifted to adopt the preferred size set by the minority domains, but the breadth and location of the cocontinuous window are not altered. (3) An increase in the dispersity Ð of PLA strands widens the cocontinuous window and shifts it toward the PLA-rich end of the phase diagram. (4) Finally, an increase in the dispersity in junction functionality f expands the cocontinuous window toward both sides of the phase diagram, yielding an overall width of roughly 45 wt %. The understanding provided on how network parameters influence self-assembly of RECNs offers guidelines for the robust design of cocontinuous nanostructures.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Algae Biofilm Produced from Anaerobic Digester Wastewater Demonstrated as Biofertilizer for Dwarf Wheat

Aims: To correlate yield of dwarf wheat fertilized with algae biofilm produced using anaerobic digester effluent (digestate) from a municipal water resource recovery facility as nutrient source and compare with yield using non-algae biofilm based fertilizers and a negative control. Study Design: Greenhouse testing for measurement of biomass yields and statistical analysis of wheat yield data results. Place and Duration of Study: Department of Biological Engineering Algae Processing and Products Facility greenhouse between March and June, 2024. Methodology: Yield of a dwarf cultivar of red spring wheat was measured as a function of four treatments including three fertilizers and a negative control: (1) algae biofilm cultivated on anaerobic digester effluent, (2) positive control of Osmocote commercial slow release fertilizer, (3) anaerobic digester biosolids, and (4) negative control with no fertilizer addition. Results: Average yield values (gm) for the four treatments were: (1) 1.25, (2) 0.99, (3) 0.72, and (4) 0.52, respectively. Algae biofilm fertilizer performed significantly better than Osmocote with P = .002, anaerobic digester biosolids with P = .05, and no fertilizer addition with P = .05. Struvite, a slow release fertilizer, was observed to be associated with the algae biofilm as a precipitate of the high concentrations of nutrients within the anaerobic digester water. Struvite (MgNH4PO46H2O) releases plant available nitrogen and phosphorus over time and is biologically precipitated due to the increase in solution pH as a result of photosynthesis by the algae biofilm. Conclusion: Algae biofilm cultivated on anaerobic digester wastewater can serve as a biofertilizer for recycling nutrients within the biosphere for sustainable nutrient management.

09 BIOMASS FUELS↗
DOE OSTI2018

Heteropoly acid functionalized fluoroelastomer with outstanding chemical durability and performance for vehicular fuel cells

To further facilitate commercialization of automotive fuel cells, durability concerns need to be addressed. Currently the addition of a mechanical support in the membrane is able to adequately solve issues of mechanical degradation, but chemical degradation via oxygenated radical attack remains an unsolved challenge. Typical mitigation strategies use cerium or manganese species to serve as radical scavengers, but these ions are able to migrate in the membrane and even leach out of the system. The approach used in this paper is to covalently link and immobilize a heteropoly acid (HPA), more specifically 11-silicotungstic acid (HSiW11), a lacunary HPA of the Keggin structure to a fluoroelastomer, serving as both a radical decomposition catalyst and the proton conducting acid. This dual functionality allows for both high content of radical scavenging species and high ion-exchange capacity. An efficient three step, high yield (77%), commercially viable synthesis for this polymer is reported. The synthesis route for making this new heteropoly acid functionalized polymer is confirmed using infrared spectroscopy (IR), nuclear magnetic resonance (NMR) spectroscopy, and thermogravimetric analysis (TGA). The material exhibits clustering of the HSiW11 moieties, resulting in a poorly connected proton conducting phase when dry, but excellent conductivity is achieved at elevated humidities (0.298 S cm -1 at 80 °C and 95% RH). The proton conductivity shows an enhancement above 60 °C due to a softening of the polymer, as shown by DSC. Under an aggressive chemical accelerated stress test (AST), 90 °C, 30% RH, zero current, and pure O 2 , the PolyHPA losses only 0.05 V of open circuit voltage (OCV) after 500 h, greatly out performing any other material reported in the literature. For comparison, the Nafion® N211 fuel cell drops below 0.8 V after only 76 h under the same conditions. Finally, in fuel cell testing the PolyHPAs have outstanding chemical stability and also possess very low in situ high frequency resistance (HFR) leading to high performance (1.14 W cm -2 at 2 A cm -2 ), compared to 1.11 W cm -2 for the Nafion® N211 fuel cell at the same current. At 75 wt% HSiW11 loading, the fuel cell HFR showed a 22% decrease over N211.

30 DIRECT ENERGY CONVERSION↗
DOE OSTI2024

Measurements of inclusive J/ψ production at midrapidity and forward rapidity in Pb–Pb collisions at $\sqrt{s_{NN}}$ = 5.02 TeV

The measurements of the inclusive J/ψ yield at midrapidity (|y| < 0.9) and forward rapidity (2.5 < y < 4) in Pb–Pb collisions at $\sqrt{s_{NN}}$ = 5.02 TeV with the ALICE detector at the LHC are reported. The inclusive J/ψ production yields and nuclear modification factors, R AA , are measured as a function of the collision centrality, J/ψ transverse momentum (p T ), and rapidity. The J/ψ average transverse momentum and squared transverse momentum ($\langle$p T $\rangle$ and $\langle$$p^{2}_{T}$$\rangle$) are evaluated as a function of the centrality at midrapidity. Compared to the previous ALICE publications, here the entire Pb–Pb collisions dataset collected during the LHC Run 2 is used, which improves the precision of the measurements and extends the p T coverage. The p T -integrated R AA shows a hint of an increasing trend towards unity from semicentral to central collisions at midrapidity, while it is flat at forward rapidity. The p T -differential R AA shows a strong suppression at high p T with less suppression at low p T where it reaches a larger value at midrapidity compared to forward rapidity. The ratio of the p T -integrated yields of J/ψ to those of D 0 mesons is reported for the first time for the central and semicentral event classes at midrapidity. Model calculations implementing charmonium production via the coalescence of charm quarks and antiquarks during the fireball evolution (transport models) or in a statistical approach with thermal weights are in good agreement with the data at low p T . At higher p T , the data are well described by transport models and a model based on energy loss in the strongly-interacting medium produced in nuclear collisions at the LHC.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2022

Additive‐Free, Low‐Temperature Crystallization of Stable α‐FAPbI 3 Perovskite

Abstract Formamidinium lead triiodide (FAPbI 3 ) is attractive for photovoltaic devices due to its optimal bandgap at around 1.45 eV and improved thermal stability compared with methylammonium‐based perovskites. Crystallization of phase‐pure α‐FAPbI 3 conventionally requires high‐temperature thermal annealing at 150 °C whilst the obtained α‐FAPbI 3 is metastable at room temperature. Here, aerosol‐assisted crystallization (AAC) is reported, which converts yellow δ‐FAPbI 3 into black α‐FAPbI 3 at only 100 °C using precursor solutions containing only lead iodide and formamidinium iodide with no chemical additives. The obtained α‐FAPbI 3 exhibits remarkably enhanced stability compared to the 150 °C annealed counterparts, in combination with improvements in film crystallinity and photoluminescence yield. Using X‐ray diffraction, X‐ray scattering, and density functional theory simulation, it is identified that relaxation of residual tensile strains, achieved through the lower annealing temperature and post‐crystallization crystal growth during AAC, is the key factor that facilitates the formation of phase‐stable α‐FAPbI 3 . This overcomes the strain‐induced lattice expansion that is known to cause the metastability of α‐FAPbI 3 . Accordingly, pure FAPbI 3 p–i–n solar cells are reported, facilitated by the low‐temperature (≤100 °C) AAC processing, which demonstrates increases of both power conversion efficiency and operational stability compared to devices fabricated using 150 °C annealed films.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Role of the signal sequence in proteorhodopsin biogenesis in E. coli

Blue-absorbing proteorhodopsin (BPR) from marine bacteria is a retinal-bound, light-activated, outwards proton transporter containing seven α-helical transmembrane segments (TMS). It is synthesized as a precursor species (pre-BPR) with a predicted N-terminal signal sequence that is cleaved to yield the mature protein. While optimizing the production of BPR in Escherichia coli to facilitate the construction of bioprotonic devices, we observed significant pre-BPR accumulation in the inner membrane and explored signal sequence requirements and export pathway. Here, we report that BPR does not rely on the Sec pathway for inner membrane integration, and that although it greatly enhances yields, its signal sequence is not necessary to obtain a functional product. We further show that an unprocessable version of pre-BPR obtained by mutagenesis of the signal peptidase I site exhibits all functional attributes of the wild-type protein and has the advantage of being produced at higher levels. Our results are consistent with the BPR signal sequence being recognized by the signal recognition particle (SRP; a protein that orchestrates the cotranslational biogenesis of inner membrane proteins) and serving as a beneficial “pro” domain rather than a traditional secretory peptide.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2015

Trajectory analysis via a geometric feature space approach

This study aimed to organize a body of trajectories in order to identify, search for and classify both common and uncommon behaviors among objects such as aircraft and ships. Existing comparison functions such as the Fréchet distance are computationally expensive and yield counterintuitive results in some cases. We propose an approach using feature vectors whose components represent succinctly the salient information in trajectories. These features incorporate basic information such as the total distance traveled and the distance between start/stop points as well as geometric features related to the properties of the convex hull, trajectory curvature and general distance geometry. Additionally, these features can generally be mapped easily to behaviors of interest to humans who are searching large databases. Most of these geometric features are invariant under rigid transformation. Furthermore, we demonstrate the use of different subsets of these features to identify trajectories similar to an exemplar, cluster a database of several hundred thousand trajectories and identify outliers.

97 MATHEMATICS AND COMPUTING↗