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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 1,711 records · Page 95
All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

Side chain dynamics in semiconducting polymer MEH-PPV

We report that the characteristic nanoscale dynamics of the alkyl side groups in the light-emitting polymer poly[2-methoxy-5-(2'-ethyl-hexyloxy)-1,4-phenylene vinylene] have been investigated using quasi-elastic neutron scattering (QENS). The measurements were taken below the polymer's glass transition (T ≤ T g ≃ 353 K), where the main backbone is in a rigid state and does not contribute to the broadening of the QENS signal. An analytical diffusion model consisting of a static term and two dynamical components, characterizing the flexible side groups, provide an excellent fit to the experimental data. The two observed dynamical processes are all localized in character, with no meaningful dependence on temperature. The faster process, with characteristic timescale of ~18 ps at room temperature (RT), can be linked to the average mobility of the terminal protons of the alkyl chain, while the slower process, with characteristic timescale of ~170 ps at RT, to those protons at the other end of the alkyl chain, closest to the backbone. Lastlyl, while the fraction of mobile protons contributing to the QENS signal increases with increasing temperature, the characteristic timescale and confining volume within which the protons are able to move locally depend chiefly on the polymer conformational state.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Methane Catalytic Combustion over Hierarchical Pd@CeO 2 /Si‐Al 2 O 3 : Effect of the Presence of Water

Abstract The influence of water vapor on methane catalytic combustion was studied over a Pd@CeO 2 /Si‐Al 2 O 3 catalyst, carefully designed to maximize Pd‐CeO 2 interaction and prevent metal sintering and compared to a conventional impregnated catalyst with identical chemical composition. Although the nanostructured Pd@CeO 2 /Si‐Al 2 O 3 catalyst is thermally stable, the addition of water to the reaction feed leads to a transient deactivation at low temperatures, consistent with the well documented competitive adsorption. In addition to this, the hierarchically structured catalyst exhibits an additional severe deactivation after methane oxidation in the presence of water vapor at 600 °C that can be reversed only by heating the catalyst above 700 °C. The presence of water in the reaction feed deactivates the conventional impregnated catalyst less severely and the activity largely returns upon water removal. Catalytic FTIR and CO‐chemisorption data indicate that this severe deactivation process in the hierarchical catalyst is due to the formation of stable OH groups on the surface of the ceria nanoparticles. These hydroxyl groups are suggested to significantly inhibit the oxygen spillover from the CeO 2 nanoparticles to Pd, preventing its efficient re‐oxidation, as observed by operando X‐ray absorption near edge spectroscopy (XANES) experiments. At the same time, their presence can contribute to limit the gas phase accessibility of Pd, as indicated by the decrease of CO chemisorption capability. The presence of hydroxyls plays a minor role on the deactivation of the conventional catalyst at 600 °C.

Monai, Matteo↗
DOE OSTI2015

Scattering amplitudes in $\mathcal{N}=2 $ Maxwell-Einstein and Yang-Mills/Einstein supergravity

We expose a double-copy structure in the scattering amplitudes of the generic Jordan family of N = 2 Maxwell-Einstein and Yang-Mills/Einstein supergravity theories in four and five dimensions. The Maxwell-Einstein supergravity amplitudes are obtained through the color/kinematics duality as a product of two gauge-theory factors; one originating from pure N = 2 super-Yang-Mills theory and the other from the dimensional reduction of a bosonic higher-dimensional pure Yang-Mills theory. We identify a specific symplectic frame in four dimensions for which the on-shell fields and amplitudes from the double-copy construction can be identified with the ones obtained from the supergravity Lagrangian and Feynman-rule computations. The Yang-Mills/Einstein supergravity theories are obtained by gauging a compact subgroup of the isometry group of their Maxwell-Einstein counterparts. For the generic Jordan family this process is identified with the introduction of cubic scalar couplings on the bosonic gauge-theory side, which through the double copy are responsible for the non-abelian vector interactions in the supergravity theory. As a demonstration of the power of this structure, we present explicit computations at treelevel and one loop. Lastly, the double-copy construction allows us to obtain compact expressions for the supergravity superamplitudes, which are naturally organized as polynomials in the gauge coupling constant.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2022

Interlaboratory Reproducibility of Contour Method Data in a High Strength Aluminum Alloy

The contour method for residual stress measurement has seen significant development, but an experimental reproducibility study utilizing physical samples has not been published. A double-blind reproducibly study is reported, having scope beginning with EDM cutting and ending with residual stress calculation. A reinforced I-beam sample geometry is identified for its unique residual stress profile when extracted from residual stress bearing quenched aluminum bar (7050-T74). Contour measurements are prescribed on a midplane of symmetry with dimensions 24.0 mm by 50.0 mm. Fourteen identically prepared samples are fabricated from a single long bar with well characterized and uniform residual stress. Five samples throughout the bar are identified for planning measurements to validate sample uniformity and overall suitability of the residual stress field. The planning measurements employ a range of techniques: contour method, neutron diffraction, and hole-drilling. Eight samples are distributed to an international group of participants to execute their standard measurement practice. A double-blind process is followed to provide anonymity. Results are provided by eight participants: six being self-similar and two being quite different, the latter set aside as outliers. An average residual stress field is established from non-outlying results and the spatial distribution of reproducibility standard deviation is determined. The average stress field ranges from -60 to 70 MPa and the reproducibility standard deviation averages 8.1 MPa on the measurement plane. The average reproducibility standard deviation is about 3 × larger for points within 1.0 mm of plane boundaries (17.6 MPa) than for the remaining points (6.1 MPa). Reproducibility standard deviation (among different labs) for contour method residual stress measurement is found to be very similar to repeatability standard deviation (in a single lab) reported in prior work. The reproducibility observed here, for the entire measurement process, is also similar to that found in a prior reproducibility study limited to contour method data analysis.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Dynamic modification of pore opening of SAPO-34 by adsorbed surface methoxy species during induction of catalytic methanol-to-olefins reactions

Here, we report that the pore opening of SAPO-34 can be significantly modified by an adsorbed surface methoxy species during induction of the catalytic methanol-to-olefins process, which offers molecular sieving properties due to physical obstacle of the methoxy group and its adsorption modification to other hydrocarbons. X-ray powder diffraction and Rietveld refinement clearly reveal that the adsorbed single carbon atom as the methoxy group is dynamically created from methanol dehydration on a Brønsted acid site in close proximity to the pore windows. As a result, industrial desirable smaller olefins such as ethylene and propylene can be favourably made at the expenses of higher olefins. The structures and fundamental understanding in alteration in the olefins selectivity during induction may allow rational optimisation in catalytic performance under the complex fluidisation conditions.

Environmental Molecular Sciences Laboratory↗
DOE OSTI2017

Highlighting the complexities of a groundwater pilot study during an avian influenza outbreak: Methods, lessons learned, and select contaminant results

The highly pathogenic avian influenza (H5N2) outbreak in the Midwestern United States (US) in 2015 was historic due to the number of birds and poultry operations impacted and the corresponding economic loss to the poultry industry and was the largest animal health emergency in US history. The U.S. Geological Survey (USGS), with the assistance of several state and federal agencies, aided the response to the outbreak by developing a study to determine the extent of virus transport in the environment. The study goals were to: develop the appropriate sampling methods and protocols for measuring avian influenza virus (AIV) in groundwater, provide the first baseline data on AIV and outbreak- and poultry-related contaminant occurrence and movement into groundwater, and document climatological factors that may have affected both survival and transport of AIV to groundwater during the months of the 2015 outbreak. While site selection was expedient, there were often delays in sample response times due to both relationship building between agencies, groups, and producers and logistical time constraints. This study's design and sampling process highlights the unpredictable nature of disease outbreaks and the corresponding difficulty in environmental sampling of such events. The lessons learned, including field protocols and approaches, can be used to improve future research on AIV in the environment. - Highlights: • Historic 2015 avian influenza outbreak resulted in over 50 million birds destroyed. • Study to determine environmental extent of virus transport logistically challenging. • Challenges included communication, relationship building, and safety protocols. • Temperature, precipitation may have favored virus survival, transport to subsurface.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

A generalizable machine learning-assisted fast Fourier transform algorithm to simulate the large strain phenomena in polycrystalline materials

Machine learning methods have shown initial promise in constitutive modeling for single crystals or homogenized polycrystals, delivering notable computational efficiency. However, existing machine learning-based constitutive models often lack generalizability, limiting their application across diverse boundary value problems. This study introduces a thermodynamics-informed artificial neural network model to accelerate rate-tangent crystal plasticity fast Fourier transform simulations for cross-scale deformation behaviors of polycrystals under complex loading. Our model integrates microstructural variability and local interactions effectively. To address local effects in each grain, we employ K-means clustering to group Gauss points within the microstructure into clusters assumed to be in similar mechanical states. This approach, based on self-clustering analysis, extends model scope from macroscopic stress response to the granular level, capturing mechanical responses and orientation evolution across grains. This reduces the number of nonlinear problems to solve, with cluster responses propagated throughout each group. The thermodynamics-based artificial neural network-extracted features are further processed using local material state clusters to account for history-dependent deformation and evolving microstructures. Additionally, representative volume element simulations with rate-tangent crystal plasticity fast Fourier transform provide reliable datasets for model training. The proposed model demonstrates high efficiency, accuracy, self-consistency, and enhanced generalizability in predicting strain–stress responses and orientation evolution at both individual grain and aggregate scales under complex loading conditions, such as biaxial tension and arbitrary loading scenarios.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Incorporating Rich Mesoporosity into a Ceria-Based Catalyst via Mechanochemistry

Ceria-based materials possessing mesoporous structures afford higher activity than the corresponding bulk materials in CO oxidation and other catalytic applications, because of the wide pore channel and high surface area. The development of a direct, template-free, and scalable technology for directing porosity inside ceriabased materials is highly welcome. Here in this paper, a family of mesoporous transition-metaldoped ceria catalysts with specific surface areas up to 122 m 2 g -1 is constructed by mechanochemical grinding. No templates, additives, or solvents are needed in this process, while the mechanochemistry-mediated restructuring and the decomposing of the organic group led to plentiful mesopores. Interestingly, the copper species are evenly dispersed in the ceria matrix at the atomic scale, as observed in high resolution scanning transmission electron microscopy in high angle annular dark field. The copper-doped ceria materials show good activity in the CO oxidation.

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

Comparative Technoeconomic Analysis and Life Cycle Assessment of Emerging Reactive Carbon Capture-to-Methanol Pathways

Our group recently developed dual-function materials (DFMs) and reactive carbon capture (RCC) processes for the selective production of methanol (MeOH) or CO, offering two novel and unique pathways for MeOH production. This study conducted a comparative techno-economic analysis (TEA) of the two RCC pathways from exhaust CO 2 : 1) a “Direct RCC-to-MeOH” pathway and 2) an “Indirect RCC-to-CO” pathway followed by MeOH synthesis. The “Direct RCC-to-MeOH” pathway produced a lower levelized cost of MeOH (LCOM) at $\$$0.78/kg, compared to $\$$0.84/kg for the “Indirect RCC-to-CO” pathway. The key difference is the need to recompress the syngas from RCC before MeOH synthesis in “Indirect RCC-to-CO.” Nonetheless, with reduced catalyst costs and hydrogen requirements for “RCC-to-CO,” this pathway merits further study to produce syngas rather than MeOH. Both pathways are comparable in LCOM to baseline e-MeOH production from CO 2 hydrogenation ($\$$0.72/kg) while having lower carbon intensities (0.45 and 0.51 kg-CO 2 e/kg vs 0.54 kg-CO 2 e/kg).

08 HYDROGEN↗
DOE OSTI2019

Ion-Specific Effects of Divalent Ions on the Structure of Polyelectrolyte Brushes

Polyelectrolyte brushes consist of charged polymer chains attached on one end to a surface at high densities. They are relevant for many practical applications ranging from biosensors to drug delivery to colloidal stability. Their structure and functionality can be dramatically influenced by multivalent counterions in the solution environment. In this work, the surface forces apparatus (SFA) and atomic force microscopy (AFM) were used to investigate the effects of three alkaline earth divalent cations, Mg 2+ , Ca 2+ , and Ba 2+ , on the structures of polystyrenesulfonate (PSS) brushes tethered to mica and silicon oxide surfaces. While all these ions caused significant shrinkage of the height of the PSS brushes, strong ion-specific effects were observed. Mg 2+ and C 2+ , caused homogeneous shrinkage; Ba 2+ led to pinned-micelle like inhomogeneous structures. Isothermal titration calorimetry (ITC) demonstrated that this ion specificity was mainly caused by the difference in binding energy between sulfonate groups and the divalent cations. Considering the abundance of divalent cations in industrial processes, natural environments, and biological systems, the understanding of strong ion-specific effects of divalent counterions is of great importance for theoretical studies and various applications involving polyelectrolytes.

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

Porous Ti-MOF-74 Framework as a Strong-Binding Nitric Oxide Scavenger

Combining synthesis, infrared spectroscopy, and ab initio modeling we show that the titanium-based porous framework Ti-MOF-74 has potential as an environmental nitric oxide (NO) scavenger, exhibiting an extraordinarily strong binding affinity and selectivity over other flue-gas components. The robustness upon exposure to water vapor and high flue-gas stack temperatures suggests that this material can perform well in an industrial environment. In-depth analysis of the Ti-NO bond indicates that the NO forms a strong covalent bond with the Ti. The process of this NO bond formation involves a reaction with the OH- capping groups of the Ti to form NO x groups, after which the excess NO binds to the open Ti metal sites. Ti-MOF-74 thus becomes, to the best of our knowledge, the first known porous framework that binds NO significantly stronger than water, providing novel avenues for environmental and physiological scavenging applications.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Plastic recovery and self-healing in longitudinally twinned SiGe nanowires

This paper reports on plastic recovery and self-healing behavior in longitudinally-twinned and [112] orientated SiGe nanowire (NW) beams when they are subjected to large bending strains. The NW alloys are comprised of lamellar nanotwin platelet(s) sandwiched between two semi-cylindrical twins. The loading curves, which are acquired from atomic force microscope (AFM) based three-point bending tests, reveal the onset of plastic deformation at a characteristic stress threshold, followed by further straining of the NWs. This ductility is attributed to dislocation activity within the semi-cylindrical crystal portions of the NW, which are hypothesized to undergo a combination of elastic and plastic straining. On the other hand, the lamellar nanoplatelets undergo purely elastic stretching. During the unloading process, the release of internal elastic stresses enables dislocation backflow and escape at the surface. As a result, the dislocations are predominantly annihilated and the NW samples evidenced self-healing via plastic recovery even at ultra-large strains, which are estimated using finite-element models at 16.3% in one of the tested devices. Finite element analysis also establishes the independence of the observed nanomechanical behavior on the relative orientation of the load with respect to the nanoplatelet. This first observation of reversible plasticity in the SiGe material system, which is aided by a concurrent evolution of segmented elastic and plastic deformation within its grains during the loading process, presents an important new pathway for mechanical stabilization of technologically important group-IV semiconductor nanomaterials.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Electron-electron scattering-induced channel hot electron injection in nanoscale n-channel metal-oxide-semiconductor field-effect-transistors with high-k/metal gate stacks

This work investigates electron-electron scattering (EES)-induced channel hot electron (CHE) injection in nanoscale n-channel metal-oxide-semiconductor field-effect-transistors (n-MOSFETs) with high-k/metal gate stacks. Many groups have proposed new models (i.e., single-particle and multiple-particle process) to well explain the hot carrier degradation in nanoscale devices and all mechanisms focused on Si-H bond dissociation at the Si/SiO{sub 2} interface. However, for high-k dielectric devices, experiment results show that the channel hot carrier trapping in the pre-existing high-k bulk defects is the main degradation mechanism. Therefore, we propose a model of EES-induced CHE injection to illustrate the trapping-dominant mechanism in nanoscale n-MOSFETs with high-k/metal gate stacks.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Synthesis and characterisation of composite based biohydroxyapatite bovine bone mandible waste (BHAp) doped with 10 wt % amorphous SiO{sub 2} from rice husk by solid state reaction

Effect of 10 wt% amorphous SiO{sub 2} from rice husk addition on the microstructures of biohydroxyapatite (BHAp) obtained from bovine bone was synthesized by solid state reaction. In this study, biohydroxyapatite powder was obtained from bovine bone mandible waste heat treated at 800 °C for 5 h and amorphous SiO{sub 2} powder was extracted from citric acid leaching of rice husk followed by combustion at 700°C for 5 h. The composite powder then mixed and sintered at 1200 °C for 3 h. X-ray diffraction (XRD), Fourier transformed infrared (FTIR) spectroscopy and Scanning electron microscopy (SEM) techniques are utilized to characterize the phase relations, functional group present and morphology of the sample. The study has revealed that the processing procedures played an important role in microstructural development of BHAp-10 wt% SiO{sub 2} composite. The XRD study of the raw material revealed that the primary phase material in the heat treated of bovine bone mandible waste is hydroxyapatite and in the combustion of rice husk is amorphous SiO{sub 2}. However, in the composite the hydroxyapatite, β-tricalcium phosphate, and calcium phosphate silicate were observed. The FTIR result show that the hydroxyl stretching band in the composite decrease compared with those of hydroxyapatite spectra and the evolution of morphology was occurred in the composite.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Structure of a lipid-bound viral membrane assembly protein reveals a modality for enclosing the lipid bilayer

Cellular membranes are maintained as closed compartments, broken up only transiently during membrane reorganization or lipid transportation. However, open-ended membranes, likely derived from scissions of the endoplasmic reticulum, persist in vaccinia virus-infected cells during the assembly of the viral envelope. A group of viral membrane assembly proteins (VMAPs) were identified as essential for this process. To understand the mechanism of VMAPs, we determined the 2.2-Å crystal structure of the largest member, named A6, which is a soluble protein with two distinct domains. The structure of A6 displays a novel protein fold composed mainly of alpha helices. The larger C-terminal domain forms a unique cage that encloses multiple glycerophospholipids with a lipid bilayer-like configuration. The smaller N-terminal domain does not bind lipid but negatively affects lipid binding by A6. Mutations of key hydrophobic residues lining the lipid-binding cage disrupt lipid binding and abolish viral replication. Furthermore, our results reveal a protein modality for enclosing the lipid bilayer and provide molecular insight into a viral machinery involved in generating and/or stabilizing open-ended membranes.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

Ferroelectric switching pathways and domain structure of SrBi 2 ⁢(Ta,Nb) 2 ⁢O 9 from first principles

Several families of layered perovskite oxide ferroelectrics exhibit a coupling between polarization and structural order parameters, such as octahedral rotation distortions. This coupling provides opportunities for novel electric field-based manipulation of material properties, and it also stabilizes complex domain patterns and domain-wall vortices. Among layered perovskites with such coupled orders, the Aurivillius-phase oxides SrBi 2 ⁢B 2 ⁢O 9 (B = Ta,Nb) are well-known for their excellent room-temperature ferroelectric performance. This work combines group theoretic analysis with density functional theory calculations to examine the ferroelectric switching processes of SrBi2⁢B2⁢O9. Low-energy two-step ferroelectric switching paths are identified, with polarization reversal facilitated by structural order-parameter rotations. Analysis of the domain structure reveals how the relative energetics of the coupled order parameters translates into a network of several distinct domain-wall types linked by domain-wall vortex structures. Comparisons are made between the ferroelectric switching and domain structure of SrBi 2 ⁢B 2 ⁢O 9 and those of the layered n = 2 Ruddlesden-Popper hybrid improper ferroelectrics. The results provide insight into how ferroelectric properties may be optimized by engineering the complex crystal structures of Aurivillius-phase oxides.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Changes in leaf economic trait relationships across a precipitation gradient are related to differential gene expression in a C 4 perennial grass

Summary The leaf economics spectrum (LES) describes a suite of functional traits that consistently covary at large spatial and taxonomic scales. Despite its importance at these larger scales, few studies have examined the major drivers of intraspecific variation in the LES – phenotypic plasticity and standing genetic variation. Using experimental precipitation manipulations, we examined whether covariation among leaf economics traits and selection on leaf economics traits and trait combinations change as diverse genotypes of the widespread perennial grass Panicum virgatum are exposed to differences in precipitation. We also used RNA‐Seq to examine whether groups of co‐expressed genes that align with leaf economics traits function in processes hypothesized to underlie the LES. Water availability impacted leaf economics trait covariation in important ways – covariation between leaf economics traits and selection on covariation between traits (i.e. correlational selection) tended to be strongest when water availability was high. Additionally, many genes associated with leaf economics traits functioned in processes that may explain how the LES originates, such as chloroplasts, cell walls, and nitrogen metabolism. Water availability is likely an important modulator of selection and evolution of the LES in P. virgatum that can be better understood by examining gene expression.

Heckman, Robert W. [Department of Integrative Biol↗
DOE OSTI2025

Overexpression of sulfide:quinone reductase (SQR) in Acidithiobacillus ferrooxidans enhances sulfur, pyrite, and pyrrhotite oxidation

ABSTRACT Hydrogen sulfide is produced during the dissolution of some sulfidic minerals and during the microbial metabolism of reduced sulfur compounds. The sulfide:quinone reductase (SQR) enzyme is able to oxidize H 2 S, and the bioleaching cells Acidithiobacillus ferrooxidans have two SQR genes, only one of which has been characterized. We cloned and overexpressed the two SQR genes in A. ferrooxidans and show that they both have SQR activity. Both AFE_0267 and AFE_1792 are active under anaerobic conditions, but only AFE_1792 is active under aerobic conditions. The effect of the SQR overexpression and the expression of related genes on sulfur metabolism was investigated. The overexpression of SQR improved cell growth and sulfur oxidation, suggesting enhanced SQR activity led to a reduction in H 2 S toxicity as well as providing additional energy through H 2 S oxidation. Additionally, the impact on the oxidation of pyrite and pyrrhotite was investigated. The rate of oxidation of pyrite by the engineered cells was enhanced, and, furthermore, the rate of pyrrhotite oxidation was more than doubled. IMPORTANCE H 2 S is a toxic sulfur intermediate, and the SQR enzyme has evolved to oxidize H 2 S in A. ferrooxidans . In addition to detoxification, H 2 S oxidation provides energy, and overexpression of SQR enhanced aerobic and anaerobic growth on sulfur. The SQR overexpression also enhanced pyrite and pyrrhotite oxidation, which may facilitate the pyrometallurgical processing of a number of critical materials including copper, nickel, and the platinum group metals.

Jung, Heejung↗