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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 217 records · Page 12
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

A time-dependent momentum-resolved scattering approach to core-level spectroscopies

While new light sources allow for unprecedented resolution in experiments with X-rays, a theoretical understanding of the scattering cross-section is lacking. In the particular case of strongly correlated electron systems, numerical techniques are quite limited, since conventional approaches rely on calculating a response function (Kramers-Heisenberg formula) that is obtained from a perturbative analysis of scattering processes in the frequency domain. This requires a knowledge of a full set of eigenstates in order to account for all intermediate processes away from equilibrium, limiting the applicability to small tractable systems. In this work, we present an alternative paradigm, recasting the problem in the time domain and explicitly solving the time-dependent Schrödinger equation without the limitations of perturbation theory: a faithful simulation of the scattering processes taking place in actual experiments, including photons and core electrons. We show how this approach can yield the full time and momentum resolved Resonant Inelastic X-Ray Scattering (RIXS) spectrum of strongly interacting many-body systems. We demonstrate the formalism with an application to Mott insulating Hubbard chains using the time-dependent density matrix renormalization group method, which does not require a priory knowledge of the eigenstates and can solve very large systems with dozens of orbitals. This approach can readily be applied to systems out of equilibrium without modification and generalized to other spectroscopies.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

FRAM Isotopic Analysis of High-Resolution CZT Data

H3D Inc. has introduced a new type of CZT detectors that has resolution several times better than that of a typical, single crystal CZT detector. The better resolution has made it easier for software codes to analyze its spectra for isotopic composition of nuclear materials. The Fixed-energy Response-function Analysis with multiple efficiency (FRAM) is one of such software codes. The good peak resolution of the H3D CZT detectors allows the current FRAM v.6.1 and earlier to successfully analyze uranium spectra with minimal modification of the parameter sets and get reasonable results. (A parameter set governs how an analysis is performed.) The exceptionally large high-energy tail of the peaks makes it difficult to achieve good uranium results and impossible to successfully analyze plutonium spectra. The FRAM code needed to be modified to better fit the high-energy tail of the peaks in order to analyze plutonium data and to get better uranium analysis results. Results of this modification, encoded in beta version FRAM v.7.0i, are reported herein.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2024

O-GlcNAc forces an α-synuclein amyloid strain with notably diminished seeding and pathology

Amyloid-forming proteins such α-synuclein and tau, which are implicated in Alzheimer’s and Parkinson’s disease, can form different fibril structures or strains with distinct toxic properties, seeding activities and pathology. Understanding the determinants contributing to the formation of different amyloid features could open new avenues for developing disease-specific diagnostics and therapies. Here we report that O-GlcNAc modification of α-synuclein monomers results in the formation of amyloid fibril with distinct core structure, as revealed by cryogenic electron microscopy, and diminished seeding activity in seeding-based neuronal and rodent models of Parkinson’s disease. Although the mechanisms underpinning the seeding neutralization activity of the O-GlcNAc-modified fibrils remain unclear, our in vitro mechanistic studies indicate that heat shock proteins interactions with O-GlcNAc fibril inhibit their seeding activity, suggesting that the O-GlcNAc modification may alter the interactome of the α-synuclein fibrils in ways that lead to reduce seeding activity in vivo. Our results show that posttranslational modifications, such as O-GlcNAc modification, of α-synuclein are key determinants of α-synuclein amyloid strains and pathogenicity.

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

Plastic scintillators stable for operating in wide ranges of humidity and temperature variations

To provide efficient and reproducible response to nuclear radiation, scintillating plastics should be prepared as materials of high optical transparency and homogeneity that should remain intact during the lifetime of their operation. A problem with traditionally used polyvinyltoluene (PVT) or polystyrene (PS) plastic scintillators arises from their exposure to repeated large temperature swings that cause surface and volume defects, resulting in decreased sensitivity of the detection properties. We find that the problem can be avoided by composition modifications that enable preparation of plastics with properties that are resistant to the continuous variations in environmental conditions. This paper describes improvements in physical properties that can be achieved by the addition of crosslinkers (such as divinylbenzene, DVB) and oxygen-containing compounds or copolymers (e.g. polymethylamethacrylate, PMMA) to the traditional PVT or PS polymer matrices. Results of characterization show that the new materials can be prepared with the scintillation performance equal to that of commercial plastic scintillators, such as EJ-200.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Testing hadronic-model predictions of depth of maximum of air-shower profiles and ground-particle signals using hybrid data of the Pierre Auger Observatory

We test the predictions of hadronic interaction models regarding the depth of maximum of air-shower profiles, X max , and ground-particle signals in water-Cherenkov detectors at 1000 m from the shower core, S ( 1000 ) , using the data from the fluorescence and surface detectors of the Pierre Auger Observatory. The test consists of fitting the measured two-dimensional ( S ( 1000 ) , X max ) distributions using templates for simulated air showers produced with hadronic interaction models pos-, et--04, 2.3d and leaving the scales of predicted X max and the signals from hadronic component at ground as free-fit parameters. The method relies on the assumption that the mass composition remains the same at all zenith angles, while the longitudinal shower development and attenuation of ground signal depend on the mass composition in a correlated way. The analysis was applied to 2239 events detected by both the fluorescence and surface detectors of the Pierre Auger Observatory with energies between 10 18.5 eV to 10 19.0 eV and zenith angles below 60°. We found, that within the assumptions of the method, the best description of the data is achieved if the predictions of the hadronic interaction models are shifted to deeper X max values and larger hadronic signals at all zenith angles. Given the magnitude of the shifts and the data sample size, the statistical significance of the improvement of data description using the modifications considered in the paper is larger than 5 σ even for any linear combination of experimental systematic uncertainties. Published by the American Physical Society 2024

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

DualSPHysics-INL

Funded by the DOE's Bioenergy Technology Office through the Feedstock-Conversion Interface Consortium, INL researchers developed this code to model biomass freestock flow in various handling equipment, such as hoppers and augers. Built on top of an existing open-source code DualSPHysics (https://dual.sphysics.org/) , the enrichment includes modification of the mass conservation equation that switching tracking density to void ratio, adding a hypoplastic constitutive law to better capture the flow physics of this type of material and implementing a novel boundary condition that can handle the dynamic contact between material and equipment. All implementation were realized via Nvidia CUDA, so GPU accelaration can be leveraged to signifiantly speed up the computational process.

Jin, Wencheng [Idaho National Laboratory (INL), Id↗
DOE OSTI2022

Enhanced Carbon Capture Behavior of Carbon Fibers via Ionic Liquid Modification

Carbon-based materials are widely deployed in carbon capture but are only limited to physisorption procedures. Further extending functionalized carbon materials to CO 2 chemisorption under low CO 2 concentration is highly desirable yet challenging. In this study, a carbon fiber composed of solely ultra-micropores (~0.45 nm) was deployed as the precursor to avoid the pore blocking effect, which was modified by superbase-derived ionic liquids (ILs) containing strong interaction sites with CO 2 . By forming a thin coating layer on the surface, the as-afforded surface-functionalized fiber materials demonstrated enhanced CO 2 uptake capacity and improved CO 2 sorption kinetics, as evaluated by both the volumetric method and thermogravimetric analysis, as well as the calculated energy distribution curves. The achievements made in this work provide guidance on the functionalization of carbon-based materials towards enhanced CO 2 chemisorption by forming a thin layer of selected IL coating.

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

Ionic complexation of endblock-sulfonated thermoplastic elastomers and their physical gels for improved thermomechanical performance

Thermoplastic elastomers (TPEs) composed of nonpolar triblock copolymers constitute a broadly important class of (re)processable network-forming macromolecules employed in ubiquitous commercial applications. Physical gelation of these materials in the presence of a low-volatility oil that is midblock-selective yields tunably soft TPE gels (TPEGs) that are suitable for emergent technologies ranging from electroactive, phase-change and shape-memory responsive media to patternable soft substrates for flexible electronics and microfluidics. Many of the high-volume TPEs used for these purposes possess styrenic endblocks that are inherently limited by a relatively low glass transition temperature. To mitigate this shortcoming, we sulfonate and subsequently complex (and physically crosslink) the endblocks with trivalent Al3+ ions. Doing so reduces the effective hydrophilicity of the sulfonated endblocks, as evidenced by water uptake measurements, while concurrently enhancing the thermomechanical stability of the corresponding TPEGs. Chemical modification results, as well as morphological and property development, are investigated as functions of the degree of sulfonation, complexation and TPEG composition. (C) 2020 Published by Elsevier Inc.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Selective Covalent Basal Plane Modification as a Probe of Hydroxide Ion Conduction Pathways in Magnesium Aluminum Layered Double Hydroxides

Understanding ionic conduction in layered double hydroxides (LDHs) is a crucial step towards utilizing them as solid, hydroxide ion‐conducting electrolytes in energy conversion applications. We selectively modified the interlayer and external surfaces of MgAl LDHs with tris(hydroxymethyl)aminomethane (TRIS) ligands. By adjusting the concentration of the TRIS surface modifier, the LDH basal plane surfaces could be functionalized everywhere (internally and externally) or only externally. External modification resulted in loss of OH‐conductivity compared to pristine LDHs, confirming that external platelet surfaces are the primary ion conduction pathway.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Ionic Liquid Facilitated Solvent‐Phase Polymerization of Ultrasmooth Coatings of Polycatecholamines

Mussel-inspired polycatecholamine coatings and films have proven to be versatile materials for surface modification. However, the progress of chemically modified coatings with tailored properties has been slow due to the lack of definitive evidence of their polymeric structure. Polycatecholamines form aggregates during polymerization, and their formation mechanism has been a subject of debate owing to their insolubility in traditional molecular solvents. Exploiting the capability of ionic liquids (ILs) to exhibit strong electrostatic interactions, herein, the first solution-phase polymerization approach is reported to achieve polymerization of four catecholamines – dopamine (DA), norepinephrine (NE), L-3,4-dihydroxyphenylalanine (L-DOPA), and adrenaline (AD). Kinetic control over the polymerization process in the solution phase enabled it to follow the process with 1 H NMR spectroscopy, revealing the formation of structural features of resulting complex heterogeneous and soluble polymers. The polymers are both covalent and associative in nature. Solution phase polymerization prevented the formation of large aggregates in the solution, thus facilitating the formation of coatings that are ultra-smooth and have root mean square roughness of the order of sub-nm to nm scale.

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

The axion mass from 5D small instantons

We calculate a new contribution to the axion mass that arises from gluons propagating in a 5th dimension at high energies. By uplifting the 4D instanton solution to five dimensions, the positive frequency modes of the Kaluza-Klein states generate a power-law term in the effective action that inversely grows with the instanton size. This causes 5D small instantons to enhance the axion mass in a way that does not spoil the axion solution to the strong CP problem. Moreover this enhancement can be much larger than the usual QCD contribution from large instantons, although it requires the 5D gauge theory to be near the non-perturbative limit. Thus our result suggests that the mass range of axions (or axion-like particles), which is important for ongoing experimental searches, can depend sensitively on the UV modification of QCD.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Tricyclononenes and tricyclononadienes as efficient monomers for controlled ROMP: understanding structure–propagation rate relationships and enabling facile post-polymerization modification

Grubbs 3rd-generation (G3) pre-catalyst-initiated ring-opening metathesis polymerization (ROMP) remains an indispensable tool in the polymer chemist's toolbox. Tricyclononenes (TCN) and tricyclononadienes (TCND) represent under-explored classes of monomers for ROMP that have the potential to both advance fundamental knowledge (e.g., structure-polymerization kinetics relationships) and serve as practical tools for the polymer chemist (e.g., post-polymerization functionalization). In this work, a library of TCN and TCND imides, monoesters, and diesters, along with their exo-norbornene counterparts, were synthesized to compare their behaviors in G3-initiated ROMP. Real-time 1 H NMR was used to study their polymerization kinetics; propagation rates ( k p ) were extracted for each monomer. To understand the relationships between monomer structure and ROMP propagation rates, density functional theory methods were used to calculate a variety of electronic and steric parameters for each monomer. While electronic parameters (e.g., HOMO energy levels) correlated positively with the measured k p values, steric parameters generally gave improved correlations, which indicates that monomer size and shape are better predictors for k p than electronic parameters for this data set. Furthermore, the TCND diester—which contains an electron-deficient cyclobutene that is resistant to ROMP—and its polymer p(TCND) are shown to be highly reactive toward DBU-catalyzed conjugate addition reactions with thiols, providing a protecting- and activating-group free strategy for post-polymerization modification.

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

Magnetite nanoparticle anchored graphene cathode enhances microbial electrosynthesis of polyhydroxybutyrate by Rhodopseudomonas palustris TIE-1

Microbial electrosynthesis (MES) is an emerging technology that can convert carbon dioxide (CO 2 ) into value-added organic carbon compounds using electrons supplied from a cathode. However, MES is affected by low product formation due to limited extracellular electron uptake by microbes. Herein, a novel cathode was developed from chemically synthesized magnetite nanoparticles and reduced graphene oxide nanocomposite (rGO-MNPs). This nanocomposite was electrochemically deposited on carbon felt (CF/rGO-MNPs), and the modified material was used as a cathode for MES production. The bioplastic, polyhydroxybutyrate (PHB) produced by Rhodopseudomonas palustris TIE-1 (TIE-1), was measured from reactors with modified and unmodified cathodes. Results demonstrate that the magnetite nanoparticle anchored graphene cathode (CF/rGO-MNPs) exhibited higher PHB production (91.31 ± 0.9 mg l -1 ). This is ~4.2 times higher than unmodified carbon felt (CF), and 20 times higher than previously reported using graphite. This modified cathode enhanced electron uptake to -11.7 ± 0.1 μ A cm -2 , ~5 times higher than CF cathode (-2.3 ± 0.08 μ A cm -2 ). The faradaic efficiency of the modified cathode was ~2 times higher than the unmodified cathode. Electrochemical analysis and scanning electron microscopy suggest that rGO-MNPs facilitated electron uptake and improved PHB production by TIE-1. Overall, the nanocomposite (rGO-MNPs) cathode modification enhances MES efficiency.

Materials Science↗
DOE OSTI2026

Bioorthogonal Click Chemistry for Antibody-Free Profiling of Acetylation, Propionylation, and Butyrylation in Pseudomonas aeruginosa and Methicillin-Resistant Staphylococcus aureus

Lysine acylation is a posttranslational modification (PTM) conserved in all domains of life and is essential for regulating diverse biological processes. Traditional methods for investigating acylation rely on anti-acyl-lysine antibodies, which are costly and time-consuming and often exhibit variable affinity. To remedy these pitfalls, we developed an antibody-free method for bacterial acylome enrichment using bioorthogonal click chemistry coupled with tandem mass spectrometry. We applied this approach to the pathogens Pseudomonas aeruginosa and methicillin-resistant Staphylococcus aureus (MRSA) to explore the biological significance of acylation in each organism. We characterized the acetylome, propionylome, and butyrylome in P. aeruginosa UCBPP-PA14 and the acetylome and propionylome in MRSA. Comparative analyses revealed unique PTM dynamics showing that acylation regulated a wide range of cellular functions, including metabolism, antibiotic resistance, virulence, and stress response. This work establishes the first antibody-free enrichment method for defining bacterial acylomes and provides new insight into global lysine acylation networks in pathogenic bacteria.

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

Improved Representations of Land‐Atmosphere Interactions Over the Continental U.S. Through Dynamic Root Modeling

Previous studies have identified the oversimplified root system representation as a key factor leading to inaccuracies in vegetation‐atmosphere feedbacks. In this study, a dynamic root water uptake scheme in the Noah‐MP land surface model has been coupled to the Weather Research and Forecasting (WRF) model to investigate its impact on the surface hydroclimate variables and land‐atmosphere interactions. To evaluate the impact of the dynamic root, two coupled simulations were conducted, one with the dynamic root water uptake scheme (DynRt) and one with the static root water uptake scheme (StcRt), which is based on the default root representation in Noah‐MP, with slight modifications, primarily in vegetation‐related parameters. Both DynRt and StcRt simulations were conducted with a small ensemble of three members to account for variations in physical parameterizations, initial and boundary forcing and model setup. When compared with reference data sets, the DynRt simulations show improved results than the StcRt simulations, reducing biases in the simulated leaf area index, surface energy fluxes, soil moisture and precipitation. Two different mechanisms through which roots affect land‐atmosphere coupling have been identified. Over the transitional climate zone between the dry and wet climate, the dynamic root scheme affects surface climate and land‐atmosphere coupling mainly through changes in soil moisture through hydraulic redistribution by plant root system. Over the energy‐limited mesic zone, the dynamic root affects regional land‐atmosphere coupling mainly through changes in carbon allocation. This work highlights the importance of dynamic root representation in improving vegetation‐atmosphere simulations by enhancing predictions of water, energy, and carbon fluxes.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Probing the Short-Distance Structure of the Quark-Gluon Plasma with Energy Correlators

Energy-energy correlators (EECs) are promising observables to study the dynamics of jet evolution in the quark-gluon plasma (QGP) through its imprint on angular scales in the energy flux of final-state particles. We carry out the first complete calculation of EECs using realistic simulations of high-energy heavy-ion collisions and dissect the different dynamics underlying the final distribution through analyses of jet propagation in a uniform medium. The EECs of γ -jets in heavy-ion collisions are found to be enhanced by the medium response from elastic scatterings instead of induced gluon radiation at large angles. In the meantime, EECs are suppressed at small angles due to energy loss and transverse momentum broadening of jet shower partons. These modifications are further shown to be sensitive to the angular scale of the in-medium interaction, as characterized by the Debye screening mass. Experimental verification and measurement of such modifications will shed light on this scale and the short-distance structure of the QGP in heavy-ion collisions. Published by the American Physical Society 2024

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Secondary Emission Detector Modules for High Energy Physics Experiments

The objectives of this Phase I SBIR project and the corresponding work plan consisted of detector geometry simulations and functional studies of pre-prototypes for both venetian-blind type and MEMS type. Modifications and improvements to the vacuum test station and data acquisition were also made throughout the project. In the final stages of this Phase I, we were able to do initial testing of devices built and we provide in this report the results of these measurements and all corresponding conclusions.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗