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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 631 records · Page 35
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

Large Scale GW Calculations

We present GW calculations of molecules, ordered and disordered solids and interfaces, which employ an efficient contour deformation technique for frequency integration and do not require the explicit evaluation of virtual electronic states nor the inversion of dielectric matrices. We also present a parallel implementation of the algorithm which takes advantage of separable expressions of both the single particle Green's function and the screened Coulomb interaction. The method can be used starting from density functional theory calculations performed with semilocal or hybrid functionals. We applied the newly developed technique to GW calculations of systems of unprecedented size, including water/semiconductor interfaces with thousands of electrons.

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

Molecular-Scale Structure of Electrode–Electrolyte Interfaces: The Case of Platinum in Aqueous Sulfuric Acid

Knowledge of the molecular composition and electronic structure of electrified solid-liquid interfaces is key to understanding elemental processes in heterogeneous reactions. Using X-ray absorption spectroscopy in the interface-sensitive electron yield mode (EY-XAS), first-principles electronic structure calculations, and multiscale simulations, we determined the chemical composition of the interfacial region of a polycrystalline platinum electrode in contact with aqueous sulfuric acid solution at potentials between the hydrogen and oxygen evolution reactions. We found that between 0.7 and 1.3 V vs Ag/AgCl the electrical double layer (EDL) region comprises adsorbed sulfate ions with hydrated hydronium ions in the next layer. No evidence was found for bisulfate or Pt-O/Pt-OH species, which have very distinctive spectral signatures. In addition to resolving the long-standing issue of the EDL structure, our work establishes interface- and element-sensitive EY-XAS as a powerful spectroscopic tool for studying condensed phase, buried solid-liquid interfaces relevant to various electrochemical processes and devices.

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

All-Scale Hierarchically Structured p-Type PbSe Alloys with High Thermoelectric Performance Enabled by Improved Band Degeneracy

We show an example of hierarchically designing electronic bands of PbSe toward excellent thermoelectric performance. We find that alloying 15 mol % PbTe into PbSe causes a negligible change in the light and heavy valence band energy offsets (ΔE V ) of PbSe around room temperature; however, with rising temperature it makes ΔE V decrease at a significantly higher rate than in PbSe. In other words, the temperature-induced valence band convergence of PbSe is accelerated by alloying with PbTe. On this basis, applying 3 mol % Cd substitution on the Pb sites of PbSe 0.85 Te 0.15 decreases ΔE V and enhances the Seebeck coefficient at all temperatures. Here, excess Cd precipitates out as CdSe 1-y Te y , whose valence band aligns with that of the p-type Na-doped PbSe 0.85 Te 0.15 matrix. This enables facile charge transport across the matrix/precipitate interfaces and retains the high carrier mobilities. Meanwhile, compared to PbSe the lattice thermal conductivity of PbSe 0.85 Te 0.15 is significantly decreased to its amorphous limit of 0.5 W m -1 K -1 . Consequently, a highest peak ZT of 1.7 at 900 K and a record high average ZT of ~1 (400-900 K) for a PbSe-based system are achieved in the composition Pb 0.95 Na 0.02 Cd 0.03 Se 0.85 Te 0.15 , which are ~70% and ~50% higher than those of Pb 0.98 Na 0.02 Se control sample, respectively.

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

Overcoming ammonia synthesis scaling relations with plasma-enabled catalysis

Correlations between the energies of elementary steps limit the rates of thermally catalysed reactions at surfaces. Here, we show how these limitations can be circumvented in ammonia synthesis by coupling catalysts to a non-thermal plasma. We postulate that plasma-induced vibrational excitations in N 2 decrease dissociation barriers without influencing subsequent reaction steps. We develop a density-functional-theory-based microkinetic model to incorporate this effect, and parameterize the model using N 2 vibrational excitations observed in a dielectric-barrier-discharge plasma. We predict plasma enhancement to be particularly great on metals that bind nitrogen too weakly to be active thermally. Ammonia synthesis rates observed in a dielectric-barrier-discharge plasma reactor are consistent with predicted enhancements and predicted changes in the optimal metal catalyst. The results provide guidance for optimizing catalysts for application with plasmas.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Amyloid structure exhibits polymorphism on multiple length scales in human brain tissue

Although aggregation of Aβ amyloid fibrils into plaques in the brain is a hallmark of Alzheimer's Disease (AD), the correlation between amyloid burden and severity of symptoms is weak. One possible reason is that amyloid fibrils are structurally polymorphic and different polymorphs may contribute differentially to disease. However, the occurrence and distribution of amyloid polymorphisms in human brain is poorly documented. Here we seek to fill this knowledge gap by using X-ray microdiffraction of histological sections of human tissue to map the abundance, orientation and structural heterogeneities of amyloid within individual plaques; among proximal plaques and in subjects with distinct clinical histories. A 5 µ x-ray beam was used to generate diffraction data with each pattern arising from a scattering volume of only ~ 450 µ3 , making possible collection of dozens to hundreds of diffraction patterns from a single amyloid plaque. X-ray scattering from these samples exhibited all the properties expected for scattering from amyloid. Amyloid distribution was mapped using the intensity of its signature 4.7 Å reflection which also provided information on the orientation of amyloid fibrils across plaques. Margins of plaques exhibited a greater degree of orientation than cores and orientation around blood vessels frequently appeared tangential. Variation in the structure of Aβ fibrils is reflected in the shape of the 4.7 Å peak which usually appears as a doublet. Variations in this peak correspond to differences between the structure of amyloid within cores of plaques and at their periphery. Examination of tissue from a mismatch case - an individual with high plaque burden but no overt signs of dementia at time of death - revealed a diversity of structure and spatial distribution of amyloid that is distinct from typical AD cases. As a result, we demonstrate the existence of structural polymorphisms among amyloid within and among plaques of a single individual and suggest the existence of distinct differences in the organization of amyloid in subjects with different clinical presentations.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2018

In situ microscopy across scales for the characterization of crystal growth mechanisms: The case of europium oxalate

A better understanding of how production pathway affects the final product is required in order to produce targeted syntheses, but many of the classical ex situ techniques used for studying nanoparticle growth are unsuitable as stand-alone methods for identifying and characterizing growth mechanisms. Using a combination of high resolution transmission electron microscopy (TEM), cryogenic TEM, and fluid cell scanning electron microscopy, we monitor europium oxalate growth over the range of nanometers to tens of micrometers and identify potential crystal growth pathways. We also compare the effects of stirring during crystal growth as an example of how changing processing conditions changes growth mechanisms.

in situ SEM, Cryo TEM, lanthanide, crystal growth↗
DOE OSTI2025

Large-scale experimental validation of thermochemical water-splitting oxides discovered by defect graph neural networks

Thermochemical water-splitting (TCH) based on 2-step thermal redox cycles in metal oxides is a promising approach to generating H 2 , but state-of-the-art (SOTA) CeO 2 has several practical limitations, which has motivated continued materials discovery efforts in this field. Here, in this study, we improve upon a SOTA defect graph neural network (dGNN) surrogate model's oxygen vacancy predictions and combine them with materials project phase diagrams to down-select and discover structurally diverse, experimentally known metal oxides whose TCH performance was previously unknown. Amongst twelve candidates selected based on our high-throughput screening and down-selection criteria, we achieved ∼80% accuracy in identifying materials with stable redox cycling and hydrogen production in stagnation flow reactor water-splitting experiments. Closer to 100% accuracy can be achieved if higher-accuracy, hybrid DFT-predicted vacancy formation energies were computed and used in lieu of the most uncertain dGNN-based screening predictions, as they correct false positives to true negatives. Notably, two discovered candidates, Sr 3 PrMn 2 O 8 and Ba 2 Fe 2 O 5 , display hydrogen yields greater than CeO 2 under specific redox conditions. In conclusion, these results demonstrate our ability to computationally predict and experimentally validate promising candidate TCH materials that have the potential to compete with CeO 2 .

08 HYDROGEN↗
DOE OSTI2018

Maximizing neutron yields by scaling hollow diameter of a dense plasma focus anode [Neutron yield maximization and anode surface damage characterization by scaling hollow diameters of a DPF anode]

Experiments were performed to maximize the neutron yield from a 2 kJ dense plasma focus (DPF) and characterize the amount of copper sputtered from the surface of an anode by varying the diameter of the anodes’ on-axis hollow. The hollow is a void in the copper material along the longitudinal axis of the anode. All the anodes had an outer diameter of 1.2 in. and the diameter of the hollow varied from 0 in. (no hollow) to 1 in. The anodes with a hollow produced a greater number of neutrons per discharge than the anode without a hollow. Over 40 discharges, the hollow anode that yielded the most neutrons (9.1±0.4×10 6 neutrons per discharge produced with the 0.75 in. hollow) produced >6 times more neutrons than the anode with no hollow. A qualitative observation of the anodes after 130 discharges showed less surface damage on anodes with a larger hollow. Quantitative sputter measurements were performed by characterizing the amount of copper sputtered onto on-axis quartz targets for three newly machined anodes, each with a particular hollow diameter. The quantitative results matched the qualitative observations: the copper sputter was reduced using larger hollows. Finally, the largest hollow sputtered 17±1.0 nm/sr/discharge of copper, a reduction of 69% compared to the anode with the most damage.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗