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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 325 records · Page 18
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Disruption of Brachypodium lichenase alters metabolism of mixed‐linkage glucan and starch

Mixed-linkage glucan, which is widely distributed in grasses, is a polysaccharide highly abundant in cell walls of grass endosperm and young vegetative tissues. Lichenases are enzymes that hydrolyze mixed-linkage glucan first identified in mixed-linkage glucan-rich lichens. In this study, we identify a gene encoding a lichenase we name Brachypodium distachyon LICHENASE 1 (BdLCH1), which is highly expressed in the endosperm of germinating seeds and coleoptiles and at lower amounts in mature shoots. RNA in situ hybridization showed that BdLCH1 is primarily expressed in chlorenchyma cells of mature leaves and internodes. Disruption of BdLCH1 resulted in an eight-fold increase in mixed-linkage glucan content in senesced leaves. Consistent with the in situ hybridization data, immunolocalization results showed that mixed-linkage glucan was not removed in chlorenchyma cells of lch1 mutants as it was in wild type and implicate the BdLCH1 enzyme in removing mixed-linkage glucan in chlorenchyma cells in mature vegetative tissues. We also show that mixed-linkage glucan accumulation in lch1 mutants was resistant to dark-induced degradation, and 8-week-old lch1 plants showed a faster rate of starch breakdown than wild type in darkness. Here our results suggest a role for BdLCH1 in modifying the cell wall to support highly metabolically active cells.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

Solid-State Nuclear Magnetic Resonance as a Tool to Probe the Impact of Mechanical Preprocessing on the Structure and Arrangement of Plant Cell Wall Polymers

Efficient separation of the plant cell wall polymers during lignocellulose processing has been historically challenging due to insolubility of the polymers and their propensity for recalcitrant reassembly. Methods, such as “lignin first” extraction techniques, have advanced efficient biomass use, but the molecular mechanisms for recalcitrance remain enigmatic. Here, we discuss how solid-state Nuclear Magnetic Resonance (NMR) approaches report on the 3D organization of cellulose, xylan, and lignin in the plant cell wall. Recent results illustrate that the organization of these polymers varies across biomass sources and sample preparation methods, with even minimal physical processing causing significant effects. These structural differences contribute to variable extraction efficiencies for bioproducts after downstream processing. We propose that solid-state NMR methods can be applied to follow biomass processing, providing an understanding of the polymer rearrangements that can lead to poor yields for the desired bioproducts. The utility of the technique is illustrated for mechanical processing using lab-scale vibratory ball milling of Sorghum bicolor .

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

Cloud based tool for analysis of chemical kinetic mechanisms

The size and complexity of chemical kinetic models used to simulate combustion of hydrocarbon fuels continue to increase with our improved understanding of the underlying physical mechanisms, along with the improved ability to utilize such models as the result of increased computational power and efficiency. As mechanisms grow beyond thousands of species and tens of thousands of reactions, it becomes increasingly difficult to manually check for errors and physical inconsistencies. In this work, we present several automated methods to check for such issues in the specification of chemical reaction models. First, we demonstrate how discontinuities in thermodynamic data can cause simulation difficulties manifested as long wall-clock times and convergence failures. To correct this type of problem, we describe an automated method for refitting thermodynamic parameters. We also outline several methods to check the timescales of reaction rate coefficients to ensure physical consistency. All the methods are made available through a web-based tool (https://combustiontools.llnl.gov) intended to aid mechanism developers and users to improve the accuracy and performance of fuel models used by the combustion community.

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

Electrochemical Detection of Oxycodone and Its Main Metabolites with Nafion-Coated Single-Walled Carbon Nanotube Electrodes

Oxycodone is a strong opioid frequently used as an analgesic. Although proven efficacious in the management of moderate to severe acute pain and cancer pain, use of oxycodone imposes a risk of adverse effects such as addiction, overdose, and death. Fast and accurate determination of oxycodone blood concentration would enable personalized dosing and monitoring of the analgesic as well as quick diagnostics of possible overdose in emergency care. However, in addition to the parent drug, several metabolites are always present in the blood after a dose of oxycodone, and to date, there is no electrochemical data available on any of these metabolites. In this paper, a single-walled carbon nanotube (SWCNT) electrode and a Nafion-coated SWCNT electrode were used, for the first time, to study the electrochemical behavior of oxycodone and its two main metabolites, noroxycodone and oxymorphone. Both electrode types could selectively detect oxycodone in the presence of noroxycodone and oxymorphone. However, we have previously shown that addition of a Nafion coating on top of the SWCNT electrode is essential for direct measurements in complex biological matrices. Therefore, in this work, the Nafion/SWCNT electrode was further characterized and used for measuring clinically relevant concentrations of oxycodone in buffer solution. The limit of detection for oxycodone with the Nafion/SWCNT sensor was 85 nM, and the linear range was 0.5–10 μM in buffer solution. Furthermore, this study shows that the fabricated Nafion/SWCNT sensor has potential to be applied in clinical concentration measurements.

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

Ab initio generalized Langevin equation

We introduce a machine learning–based approach called ab initio generalized Langevin equation (AIGLE) to model the dynamics of slow collective variables (CVs) in materials and molecules. In this scheme, the parameters are learned from atomistic simulations based on ab initio quantum mechanical models. Force field, memory kernel, and noise generator are constructed in the context of the Mori–Zwanzig formalism, under the constraint of the fluctuation–dissipation theorem. Combined with deep potential molecular dynamics and electronic density functional theory, this approach opens the way to multiscale modeling in a variety of situations. Here, we demonstrate this capability with a study of two mesoscale processes in crystalline lead titanate, namely the field-driven dynamics of a planar ferroelectric domain wall, and the dynamics of an extensive lattice of coarse-grained electric dipoles. In the first case, AIGLE extends the reach of ab initio simulations to a regime of noise-driven motions not accessible to molecular dynamics. In the second case, AIGLE deals with an extensive set of CVs by adopting a local approximation for the memory kernel and retaining only short-range noise correlations. The scheme is computationally more efficient than molecular dynamics by several orders of magnitude and mimics the microscopic dynamics at low frequencies where it reproduces accurately the dominant far-infrared absorption frequency.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

Experimental demonstration of the reduced expansion of a laser-heated surface using a low density foam layer, pertaining to advanced hohlraum designs with less wall-motion

The ablative expansion of laser-heated materials is important for determining how hohlraum cavities can be utilized for inertial confinement fusion. The utility of a low-density foam layer to reduce the density of the expanding heated hohlraum wall is demonstrated here in a series of experiments on the National Ignition Facility. X-ray radiography measurements of the expanding foam-lined Au wall in low aspect-ratio cylindrical geometry are used to compare the impact of Au-doped CH and Ta 2 O 5 foams between 10 and 40 mg/cc on the wall expansion. HYDRA Simulations are used to estimate the x-ray transmission at the 1/4 nc surface, which is important in understanding the absorption of laser light by the plasma. These demonstrate for the first time that a foam layer reduces the expansion of a hohlraum-like target and illustrate that the interplay between the expanding foam plasma and the shock reflected by the hohlraum wall is critical in optimizing foam-liner parameters to achieve the maximum time for a symmetric drive on a capsule.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

Uncovering Sequence and Structural Characteristics of Fungal Expansin‐Related Proteins With Potential to Drive Substrate Targeting

Expansins loosen plant cell wall networks through disrupting non-covalent bonds between cellulose microfibrils and matrix polysaccharides. Whereas expansins were first discovered in plants, expansin-related proteins have since been identified in bacteria and fungi. The biological function of microbial expansins remains unclear; however, several studies have shown distinct binding preferences toward different structural polysaccharides. Earlier studies of bacterial expansin-related proteins uncovered sequence and structural features that correlate to substrate binding. Herein, 20 fungal expansin-related sequences were recombinantly produced in Komagataella phaffii, and the purified proteins were compared in terms of substrate binding to cellulosic and chitinous substrates. The impact of pH on the zeta potential of prioritized substrates was also measured, and Principal Component Analysis was performed to uncover correlations between protein characteristics (e.g., pI, hydrophobicity, surface charge distribution) and measured substrate binding preferences. Whereas acidic proteins with a predicted pI less than 5.0 preferentially bound to chitin, basic proteins with pI greater than 8.0 preferentially bound to xylan and xylan-containing fiber. Similar to many cellulases, binding to cellulose was correlated to relatively high aromatic amino acid content in the protein sequence and presence of a carbohydrate binding module (CBM), which in the case of expansins is a C-terminal CBM63. Whereas overall sequence characteristics could be correlated to substrate binding preference, the identity of amino acids occupying conserved positions that impact protein activity was better correlated with loosenin versus expansin classifications.

chitin↗
DOE OSTI2021

Transcriptional and translational landscape of Candida auris in response to caspofungin

Candida auris has emerged as a serious worldwide threat by causing opportunistic infections that are frequently resistant to one or more conventional antifungal medications resulting in high mortality rates. Against this backdrop, health warnings around the world have focused efforts on understanding C. auris fungal biology and effective prevention and treatment approaches to combat this fungus. To date, there is little information about the differentially expressed genes when this fungus is treated with conventional antifungals, and caspofungin is a standard echinocandin deployed in the therapy against C. auris. In this work, we treated two distinct strains of C. auris for 24h with caspofungin, and the cellular responses were evaluated at the morphological, translational and transcriptional levels. We first observed that the echinocandin caused morphological alterations, aggregation of yeast cells, and modifications in the cell wall composition of C. auris. Transcriptomic analysis revealed an upregulation of genes related to the synthesis of the cell wall, ribosome, and cell cycle after exposure to caspofungin. Supporting these findings, the integrated proteomic analysis showed that caspofungin-treated cells were enriched in ribosome-related proteins and cell wall, especially mannoproteins. Altogether, these results provide further insights into the biology of C. auris and expands our understanding regarding the antifungal activity of caspofungin and reveal cellular targets, as the mannose metabolism, that can be further explored for the development of novel antifungals.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2021

Application of motional Stark effect in situ background correction to a superconducting tokamak

A polychrometer-type motional Stark effect (MSE) diagnostic technique, originally developed for the Alcator C-Mod tokamak, has been extended and applied to the Korea Superconducting Advanced Tokamak Research (KSTAR) device, the long-pulse superconducting tokamak, for the first time. It demonstrates a successful in situ subtraction of the polarized reflections off the vacuum vessel wall, sometimes up to half the total signal in some sightlines. To avoid the secondary neutral beam emission that may contaminate conventional beam-into-gas calibrations, a new approach, where the beam-into-gas measurements are made at various torus pressures with fixed vacuum fields, has been devised, which is possible with the stable superconducting coil systems of KSTAR. The validity of this new calibration scheme has been checked via plasma jog experiments. The experimental evidence of the polarized background light and the necessity of its correction in the MSE measurements made in KSTAR are presented as well.

47 OTHER INSTRUMENTATION↗
DOE OSTI2021

Simulations of the shock-driven Kelvin–Helmholtz instability in inclined gas curtains

In this paper, we present simulation results for the two-dimensional, shock-driven Kelvin–Helmholtz instability. Simulations are performed with a Mach 2.0 shock propagating through a finite-thickness curtain of gas inclined at an angle α0=30° with respect to the shock plane. After the passage of the shock, the gas curtain is accelerated along its axis. A perturbation develops due to shock reflection near the lower wall, and a Kelvin–Helmholtz instability forms near the vertical center of the curtain. This is the first known numerical reproduction of these phenomena that have previously been observed in experiments with an inclined cylindrical gas column. The effects of varying Mach number and column width were explored in detail to complement experimental data. Additionally, the dependence of the Kelvin–Helmholtz wavelength on Mach number closely matches the relationship observed in experiments. This supports the notion that the observed instability is effectively two-dimensional and inviscid (like classical Kelvin–Helmholtz). The growth rate of the perturbations in the gas curtain was also found to be similar for different Mach numbers. The perturbation at the curtain foot, previously unreported in experiments, was found to have a similar relationship to Mach number as the Kelvin–Helmholtz instability. Both perturbation wavelengths are found to be proportional to layer width. Simulations were performed with the fast interfaces and transport in the atmosphere, an exascale ready, graphics processing unit-accelerated compressible flow solver developed at the University of New Mexico.

42 ENGINEERING↗
DOE OSTI2024

Fate of false vacuum in non-perturbative regimes

Abstract We use some exact results in scalar field theory to revise the analysis by Coleman and Callan about false vacuum decay and propose a simple non-perturbative formalism. We introduce an exact Green’s function which incorporates non-perturbative corrections in the strong coupling regimes of the theory. The solution of the scalar field theory involves the Jacobi elliptical function and has been used to calculate the effective potential for any arbitrary coupling values. We demonstrate the use of this formalism in a simpleλϕ 4 theory, and show that the effective potential exhibits a false minimum at the origin. We then calculate the false vacuum decay rate in the thin wall approximation, and suggest simple analytic formulae that may be useful for the analysis for the first-order phase transition beyond the perturbative regime. In our methodology, we show that the standard results obtained in perturbation theory are reproduced by making the coupling values very small.

Physics↗
DOE OSTI2024

Thermal images collected during large-scale 3D printing with Ingersoll MasterPrint

This data set contains images produced to test the performance of anomaly and fault detection methods in the context of additive manufacturing. Two print jobs were executed using the Ingersoll MasterPrint with the Model 30 Strangpresse extruder. The material used was Techmer compounded polylactic acid (PLA) with wood flour as a filler (80/20 PLA/WF by weight). The first print job consists of the 3D printing of a hexagonal cylinder with a two-bead wall. This print was sliced at a gantry velocity of 3000 millimeter per minute, and an extruder screw speed of 68.14 rotations per minute. This are considered the normal operating conditions. A second hexagonal cylinder was printed using a reduced extruder screw speed, 15% lower than under normal operating conditions. The images were collected with a Teledyne FLIR Lepton 3.5 infra-red camera, a small form factor radiometric long-wave infrared camera with a spectral range of 8 µm to 14 µm. Sensor resolution was 160x120 pixels, with a pixel size of 12 µm, a temperature range of -10 - 450°C, and an accuracy of +/- 10°C in its low gain configuration. Images in this data set were collected with cameras oriented at the printer nozzle. The nozzle camera setup consisted of two cameras located 12.5cm from the nozzle center. These were mounted directly to the print head, so that the camera positions relative to the print direction would remain constant as it rotated around its C-axis to follow the print path. One camera was placed ahead of the nozzle to capture the previous layer immediately before being covered by the new layer of material, while the second camera was placed behind the nozzle and captured the freshly extruded bead. Images are collecting during each phase of the print: (a) idle (i.e., no material deposited), (b) extrusion (i.e., to prime the extruder), and (c) printing (deposition of material to manufacture the hexagonal cylinder).

36 MATERIALS SCIENCE↗
DOE OSTI2023

Nb SRF cavities applied to searches for beyond the standard model physics

The SRF technology developed for accelerators can be successfully applied to new applications, including quantum computing, dark matter searches and beyond the standard model physics. The ultra-high quality factor of SRF cavities can al-low to achieve unprecedented sensitivity in fields outside of the usual accelerator applications, for examples fundamental and beyond the standard model physics. Applications of SRF cavities for gravitational waves searches are also being investigated. The SQMS Physics and Sensing thrust is working on this effort as it strives to combine SRF cavities with QIS, with a focus on BSM and fundamental physics. Using Nb SRF cavities, we run a proof of principle search for the dark photon dark matter candidate at fixed frequency demonstrating the deepest sensitivity to wavelike dark mater [1]. The Dark SRF experiment uses two 1.3GHz SRF cavities to conduct a light shining through wall (LSW) experiment to attempt producing and detecting dark photons in the laboratory. The results of this first superconducting LSW search were recently published [2] and we are now working on the second phase of the experiment, which will be run in a dilution refrigerator using 2.6GHz SRF cavities. In addition to the limits we have achieved, we will also present the experiments we are currently developing, such as the heterodyne axion DM search [3, 4], the SERAPH series of experiments, and gravitational waves searches based on SRF cavities as proposed in [5-8].

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

Hidden role of Bi incorporation in nonradiative recombination in methylammonium lead iodide

Bismuth incorporation has been shown to significantly decrease the performance of perovskite solar cells, which has led to the common belief that Bi Pb is a strong nonradiative recombination center in hybrid perovskites. Using rigorous first-principles calculations, we demonstrate that Bi Pb is not an efficient recombination center. However, Bi acts as a donor, and pushes the Fermi level closer to the conduction band; this shift promotes the formation of iodine interstitials, which are the actual nonradiative recombination centers. Here, these insights explain why Bi incorporation is detrimental for the photovoltaic performance. More generally, it draws attention to the detrimental role unintentionally incorporated impurities can play, not by acting as nonradiative recombination centers themselves, but by shifting the Fermi level and thereby promoting the formation of efficiency-killing defects.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Ti‐Modified Imogolite Nanotubes as Promising Photocatalyst 1D Nanostructures for H 2 Production

Imogolite nanotubes (INTs) are predicted as a unique 1D material with spatial separation of conduction and valence band edges but their large band gaps have inhibited their use as photocatalysts. The first step toward using these NTs in photocatalysis and exploiting the polarization-promoted charge separation across their walls is to reduce their band gap. Here, the modification of double-walled aluminogermanate INTs by incorporation of titanium into the NT walls is explored. The precursor ratio x = [Ti]/([Ge]+[Ti]) is modulated between 0 and 1. Structural and optical properties are determined at different scales and the photocatalytic performance is evaluated for H 2 production. Although the incorporation of Ti atoms into the structure remains limited, the optimal condition is found around x = 0.4 for which the resulting NTs reveal a remarkable hydrogen production of ≈1500 µmol g −1 after 5 h for a noble metal-free photocatalyst, a 65-fold increase relative to a commercial TiO 2 -P25. This is correlated to a lowering of the recombination rate of photogenerated charge carriers for the most active structures. These results confirm the theoretical predictions regarding the potential of modified INTs as photoactive nanoreactors and pave the way for investigating and exploiting their polarization properties for energy applications.

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

Laser-Induced Plasmas of Plutonium Dioxide in a Double-Walled Cell

Plutonium research has been stifled by the significant number of administrative controls and safety procedures, space and instrumentation limitations in radiological gloveboxes, and the potential for personnel and equipment contamination. To address the limited number of spectroscopic studies in Pu-bearing compounds in the current scientific literature, this work presents the use of double-walled cells (DWCs) in “clean” buildings/laboratories as an alternative to research in radiological gloveboxes. This study reports the first laser-induced breakdown spectroscopy (LIBS) experiments of a PuO 2 pellet contained within a DWC, where the formation of elemental (atomic and ionic) species as well as the evolution from elemental to molecular products (Pu x O y ) was measured. Raman spectroscopy was also used to characterize the surface of the ablated pellet and the particulates deposited on the window of the inner cell. The full width half-maximum of the T 2g band enabled us to obtain an estimate of the temperature at the pellet surface after the ablation pulse and the particulates based on the crystal lattice disorder. Particulates deposited on the window of the DWC during laser ablation were characterized using scanning electron microscopy, where molten irregular particulates and spheroids were observed. This exciting research conducted in a DWC describes our initial attempts to incorporate LIBS in the arsenal of spectroscopic tools for nuclear forensics applications.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2022

Near-Infrared Spectroscopy can Predict Anatomical Abundance in Corn Stover

Feedstock heterogeneity is a key challenge impacting the deconstruction and conversion of herbaceous lignocellulosic biomass to biobased fuels, chemicals, and materials. Upstream processing to homogenize biomass feedstock streams into their anatomical components via air classification allows for a more tailored approach to subsequent mechanical and chemical processing. Here, we show that differing corn stover anatomical tissues respond differently to pretreatment and enzymatic hydrolysis and therefore, a one-size-fits-all approach to chemical processing biomass is inappropriate. To inform on-line downstream processing, a robust and high-throughput analytical technique is needed to quantitatively characterize the separated biomass. Predictive correlation of near-infrared spectra to biomass chemical composition is such a technique. Here, we demonstrate the capability of models developed using an “off-the-shelf,” industrially relevant spectrometer with limited spectral range to make strong predictions of both cell wall chemical composition and the relative abundance of anatomical components of the corn stover, the latter for the first time ever. Gaussian process regression (GPR) yields stronger correlations (average R 2 v = 88% for chemical composition and 95% for anatomical relative abundance) than the more commonly used partial least squares (PLS) regression (average R 2 v = 84% for chemical composition and 92% for anatomical relative abundance). In nearly all cases, both GPR and PLS outperform models generated using neural networks. These results highlight the potential for coupling NIRS with predictive models based on GPR due to the potential to yield more robust correlations.

09 BIOMASS FUELS↗