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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 1,153 records · Page 64
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Cysteine residues contribute to the regulation of Arabidopsis state transition 7 kinase

State transitions are an acclimatory response by which plants, algae, and cyanobacteria counteract photosynthetic inefficiency caused by changes in incident light quality. In plants and green algae, state transition 7 (STN7/STT7) kinase promotes state 2 transition. Conserved cysteine residues are implicated in STN7/STT7 regulation, but the precise nature of their involvement remains unclear. Here, an analysis of the STN7 thiols in vitro and a determination of their midpoint redox potential indicate that the lumenal disulfide linkage is unlikely to be redox regulated while the stromal cysteines form a regulatory intramolecular disulfide. We further show that thioredoxin f 1 (Trx‐ f 1) reduces the STN7 stromal disulfide linkage as consistent with a Trx‐ f 1‐mediated inhibition of the kinase under high light.

Ibrahim, Iskander M.↗
DOE OSTI2014

Is the residual vertical velocity a good proxy for stratosphere-troposphere exchange of ozone?

Stratosphere-troposphere exchange (STE) of ozone (O 3 ) is key in the budget of tropospheric O 3 , in turn affecting climate forcing and global air quality. We compare three commonly used diagnostics meant to quantify cross-tropopause O 3 fluxes with a Chemistry-Transport Model driven by two distinct European Centre forecast fields. Here, our reference case calculates accurate, geographically resolved net transport across an isosurface in artificial tracer e90 representing the tropopause. Hemispheric fluxes derived from the ozone mass budget of the lowermost stratosphere yield similar results. Use of the Brewer-Dobson residual vertical velocity as a scaled proxy for ozone flux, however, fails to capture the interannual variability. Thus, the common notion that the strength of stratospheric overturning circulation is a good measure for global STE does not apply to O 3 . Finally, climatic variability in the modeled O 3 flux needs to be diagnosed directly rather than indirectly through the overturning circulation.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

Membrane Proteins Have Distinct Fast Internal Motion and Residual Conformational Entropy

Abstract The internal motions of integral membrane proteins have largely eluded comprehensive experimental characterization. Here the fast side‐chain dynamics of the α‐helical sensory rhodopsin II and the β‐barrel outer membrane protein W have been investigated in lipid bilayers and detergent micelles by solution NMR relaxation techniques. Despite their differing topologies, both proteins have a similar distribution of methyl‐bearing side‐chain motion that is largely independent of membrane mimetic. The methyl‐bearing side chains of both proteins are, on average, more dynamic in the ps–ns timescale than any soluble protein characterized to date. Accordingly, both proteins retain an extraordinary residual conformational entropy in the folded state, which provides a counterbalance to the absence of the hydrophobic effect. Furthermore, the high conformational entropy could greatly influence the thermodynamics underlying membrane‐protein functions, including ligand binding, allostery, and signaling.

O'Brien, Evan S.↗
DOE OSTI2023

Amino Acid Residues Controlling Domain Interaction and Interdomain Electron Transfer in Cellobiose Dehydrogenase

The function of cellobiose dehydrogenase (CDH) in biosensors, biofuel cells, and as a physiological redox partner of lytic polysaccharide monooxygenase (LPMO) is based on its role as an electron donor. Before donating electrons to LPMO or electrodes, an interdomain electron transfer from the catalytic FAD-containing dehydrogenase domain to the electron shuttling cytochrome domain of CDH is required. This study investigates the role of two crucial amino acids located at the dehydrogenase domain on domain interaction and interdomain electron transfer by structure-based engineering. The electron transfer kinetics of wild-type Myriococcum thermophilum CDH and its variants M309A, R698S, and M309A/R698S were analyzed by stopped-flow spectrophotometry and structural effects were studied by small-angle X-ray scattering. The data show that R698 is essential to pull the cytochrome domain close to the dehydrogenase domain and orient the heme propionate group towards the FAD, while M309 is an integral part of the electron transfer pathway – its mutation reducing the interdomain electron transfer 10-fold. Structural models and molecular dynamics simulations pinpoint the action of these two residues on the domain interaction and interdomain electron transfer.

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

Persistence of Methionine Side Chain Mobility at Low Temperatures in a Nine‐Residue Low Complexity Peptide, as Probed by 2 H Solid‐State NMR

Abstract Methionine side chains are flexible entities which play important roles in defining hydrophobic interfaces. We utilize deuterium static solid‐state NMR to assess rotameric inter‐conversions and other dynamic modes of the methionine in the context of a nine‐residue random‐coil peptide (RC9) with the low‐complexity sequence GGKGMGFGL. The measurements in the temperature range of 313 to 161 K demonstrate that the rotameric interconversions in the hydrated solid powder state persist to temperatures below 200 K. Removal of solvation significantly reduces the rate of the rotameric motions. We employed 2 H NMR line shape analysis, longitudinal and rotation frame relaxation, and chemical exchange saturation transfer methods and found that the combination of multiple techniques creates a significantly more refined model in comparison with a single technique. Further, we compare the most essential features of the dynamics in RC9 to two different methionine‐containing systems, characterized previously. Namely, the M35 of hydrated amyloid‐β 1–40 in the three‐fold symmetric polymorph as well as Fluorenylmethyloxycarbonyl (FMOC)‐methionine amino acid with the bulky hydrophobic group. The comparison suggests that the driving force for the enhanced methionine side chain mobility in RC9 is the thermodynamic factor stemming from distributions of rotameric populations, rather than the increase in the rate constant.

Vugmeyster, Liliya↗
DOE OSTI2020

Low synchronization Gram–Schmidt and generalized minimal residual algorithms

The Gram–Schmidt process uses orthogonal projection to construct the A = QR factorization of a matrix. When Q has linearly independent columns, the operator P = I - Q(QTQ)-1QT defines an orthogonal projection onto Q⊥. In finite precision, Q loses orthogonality as the factorization progresses. A family of approximate projections is derived with the form P = I - QTQT, with correction matrix T. When T = (QTQ)-1, and T is triangular, it is postulated that the best achievable orthogonality is $\mathcal{O}(ε)\mathcal{K}(A)$. We present new variants of modified (MGS) and classical Gram–Schmidt algorithms that require one global reduction step. An interesting form of the projector leads to a compact WY representation for MGS. In particular, the inverse compact WY MGS algorithm is equivalent to a lower triangular solve. Our main contribution is to introduce a backward normalization lag into the compact WY representation, resulting in a $\mathcal{O}(ε)\mathcal{K}[r_0, AV_m])$ stable Generalized Minimal Residual Method (GMRES) algorithm that requires only one global reduce per iteration. Finally, further improvements in performance are achieved by accelerating GMRES on GPUs.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2019

A coupled thermo‐chemo‐mechanical reduced‐order multiscale model for predicting process‐induced distortions, residual stresses, and strength

Summary We study residual stresses and part distortion induced by a manufacturing process of a polymer matrix composite and its effect on the component strength. Unlike most of the thermo‐chemo‐mechanical models in the literature where governing multiphysics equations are directly formulated on the macroscale, we present a multiscale‐multiphysics approach. To address the enormous computational complexity involved, a reduced‐order homogenization was originally developed for a single physics problem is employed. The proposed reduced‐order two‐scale thermo‐chemo‐mechanical model has been validated for predicting part distortion beam strength in three‐point bending test. It is shown that while macroscopic stresses are relatively low, and therefore often ignored in practice, stresses at the scale of microconstituents are significant and may have an effect on the overall composite component strength.

Yuan, Zifeng↗
DOE OSTI2018

Analysis of Residual Explosives by Swab Touch Spray Ionization Mass Spectrometry

Swab touch spray ionization mass spectrometry, an ambient ionization technique, has been applied to the analysis of six explosives from various surfaces including glass, metal, Teflon, plastic, human hands and three types of gloves (nitrile, vinyl and latex). A swab, attached to a metallic handle, was used to sample explosive residues and acted as the ion source. The explosives, 1,3,5-trinitro-1,3,5-triazinane (RDX), 1,3,5,7-tetranitro-1,3,5,7-tetrazocane (HMX), and 2,2-bis[(nitrooxy)methyl]propane-1,3-diyl dinitrate (PETN) had an absolute limit of detection of 10 ng from all the surfaces except for PETN from the nitrile gloves (limit of detection 100 ng). Sodium perchlorate, 2-methyl-1,3,5-trinitrobenzene (TNT) and tetra-butylammonium perchlorate had limits of detection of 100 pg, 10 pg, and 1 pg, respectively from all surfaces. This study demonstrates the feasibility of swab touch spray ionization mass spectrometry for detection of a wide array of explosives from a variety of forensically applicable surfaces with disposable, commercial, tamperproof and individually-wrapped conductive swabs without complicated/lengthy sample preparations or extractions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2012

Spectral and angular dependence of mid-infrared diffuse scattering from explosives residues for standoff detection using external cavity quantum cascade lasers

We present a study of the spectral and angular dependence of scattered mid-infrared light from surfaces coated with explosives residues (TNT, RDX, and tetryl) detected at a 2 meter standoff distance. An external cavity quantum cascade laser provided tunable illumination between 7 and 8 µm. Important differences were identified in the spectral features between specular reflection and diffuse scattering which will impact most practical testing scenarios and complicate material identification. We discuss some of the factors influencing the dependence of observed spectra on the experimental geometry.

Quantum cascade lasers, mid-IR spectroscopy, stand↗
DOE OSTI2024

Exploring the Potential of Residual Impurities in Germanium Detectors for MeV-Scale Dark Matter Detection

Abstract The direct detection of MeV-scale dark matter (DM) particles hinges on achieving an exceptionally low-energy detection threshold. Germanium (Ge) detectors, meticulously tailored with precise impurity compositions, hold the potential to enhance sensitivity to energy levels below the sub-electronvolt (sub-eV) range. This study explores the behavior of residual impurities inherent to Ge detectors at helium temperatures, unveiling a captivating freeze-out phenomenon leading to the formation of excited localized states known as dipole states. Using compelling evidence from relative capacitance measurements obtained from two detectors, we elucidate the transition of impurity atoms from free charge states to these dipole states as the temperature drops from 11 to 6.5 K. Our investigation comprehensively covers the intricate formation of these dipole states in bothn-type andp-type impurities. Furthermore, we shed light on the electric field generated by these dipole states, revealing their ability to trap charges and facilitate the creation of cluster dipole states. Confirming findings from previous measurements, we establish that these excited dipole states exhibit a binding energy of less than 10 meV, offering an exceptionally low detection threshold for MeV-scale DM. Building upon this concept, we propose the development of a 1-kg Ge detector with internal charge amplification—an innovative approach poised to surpass electrical noise and enable the detection of MeV-scale DM with unprecedented sensitivity.

Physics↗
DOE OSTI2019

Development of Green Composites Based on Polypropylene and Corncob Agricultural Residue

Green composites of polypropylene (PP) and corncob (CCB) agricultural residue with CCB content ranging from 5 to 30 wt% were compounded by melt extrusion and their properties investigated by density measurements, thermogravimetric analyses, differential scanning calorimetry, scanning electron microscopy (SEM) and tension, flexural and impact properties. Properties were dependent on CCB content. SEM micrographs showed that PP/CCB composites are composed of all layers of the corncob, but with a higher content of woody ring and pith. Composites with CCB up to 20 wt% presented particles evenly dispersed into PP matrix and density values ranging from 0.929 to 1.026 g/cm{sup 3}. Thermal analyses showed that CCB is thermally stable up to 200 °C, ensuring that no degradation took place during processing, and PP/CCB composites are more crystalline than neat PP. Tensile strength and elongation at break of the composites decreased respectively from 30 to 20 MPa, and 22.7 to 3.7%, and the elastic modulus increased while the impact strength remained practically constant at 14 J/m for the filling contents tested. Elastic and flexural moduli increased respectively from 906 MPa to 1.1 GPa and from to 1.26 to 1.81 GPa with corncob addition.

36 MATERIALS SCIENCE↗
DOE OSTI2011

Transport of Explosive Residue Surrogates in Saturated Porous Media

Department of Defense operational ranges may become contaminated by particles of explosives residues (ER) as a result of low-order detonations of munitions. The goal of this study was to determine the extent to which particles of ER could migrate through columns of sandy sediment, representing model aquifer materials. Transport experiments were conducted in saturated columns (2×20 cm) packed with different grain sizes of clean sand or glass beads. Fine particles (approximately 2 to 50 μm) of 2,6- dinitrotoluene (DNT) were used as a surrogate for ER. DNT particles were applied to the top 1 cm of sand or beads in the columns, and the columns were subsequently leached with artificial groundwater solutions. DNT migration occurred as both dissolved and particulate phases. Concentration differences between unfiltered and filtered samples indicate that particulate DNT accounted for up to 41% of the mass recovered in effluent samples. Proportionally, more particulate than dissolved DNT was recovered in effluent solutions from columns with larger grain sizes, while total concentrations of DNT in effluent were inversely related to grain size. Of the total DNT mass applied to the uppermost layer of the column, <3% was recovered in the effluent with the bulk remaining in the top 2 cm of the column. Our results suggest there is some potential for subsurface migration of ER particles and that most of the particles will be retained over relatively short transport distances.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Physics-Informed and Data-Driven Prediction of Residual Stress in Three-Dimensional Machining

Efficient and reliable prediction of machining-induced residual stress (RS) is a key requirement for truly integrated computational materials engineering (ICME). Currently available process modeling approaches, including empirical, analytical, and numerical methodologies lack predictive power and require substantial calibration and validation data. Moreover, most model-based approaches consider only two-dimensional (2D) (i.e., orthogonal), cutting processes. Meanwhile, industrial processes such as milling, turning, and drilling are inherently three-dimensional (3D). The present work attempts to bridge the gap between 2D and 3D through careful consideration of the process physics, including geometric, kinematic, and size-effect constraints to realize robust prediction of how RS develops in 3D machining. Using a novel in-situ experimental technique and digital image correlation (DIC) to determine equivalent Hertzian contact widths, contact pressures, and friction coefficients, the proposed methodology leverages a discretized conversion algorithm that includes multi-pass shakedown effects. This paper presents a semi-analytical model to predict machining-induced RS in 3D turning operations, which are used representatively for 3D processes more generally. Rather than follow a ‘brute force’ 3D FEM approach or conduct countless experiments to train a purely data-driven machine learning algorithm, the proposed approach builds on previous 2D modeling work. Through careful consideration of the process physics, including complex geometry/kinematic considerations of 3D turning, the authors demonstrated an experimentally calibrated approach, as well as validation based on published RS data. Model predictions and previously published measurement data of RS depth profiles for turning of Inconel 718 were compared for a range of process parameters. Correlation between the proposed 3D model and validation data was found to be within the margin of experimental error for most conditions. The proposed model appears to capture the overall behavior of 3D RS depth profiles with acceptable accuracy, particularly the key metrics of near-surface stress, peak stress magnitude and location, as well as overall stress profile depth. This report presents a physics-informed, data-driven approach for efficient calibration of a 2D model for machining-induced RS through DIC analysis of in-situ characterized subsurface displacement fields.

42 ENGINEERING↗
DOE OSTI2019

Finding the Most Efficient Way to Remove Residual Copper from Steel Scrap

The supply of end-of-life steel scrap is growing, but residual copper reduces its value. Once copper attaches during hammer shredding, no commercial process beyond hand-picking exists to extract it, yet high-value flat products require less than 0.1 wt pct copper to avoid metallurgical problems. Various techniques for copper separation have been explored in laboratory trials, but as yet no attempt has been made to provide an integrated assessment of all options. Therefore, for the first time, a framework is proposed to define the full range of separation routes and evaluate their potential to remove copper, while estimating their energy and material input requirements. The thermodynamic, kinetic, and technological constraints of the various techniques are analyzed to show that copper could be removed to below 0.1 wt pct with relatively low energy and material consumption. Higher-density shredding allows for greater physical separation, but requires proper incentivization. Vacuum distillation could be viable with a reactor that minimizes radiation heat losses. High-temperature solid scrap pre-treatments would be less energy intensive than melt treatments, but their efficacy with typical shredded scrap is yet unconfirmed. The framework developed here can be applied to other impurity-base metal systems to coordinate process innovation as the scrap supply expands.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Integrated Use of Maize Bran Residue for One-Step Phosphate Bio-Fertilizer Production

The development of bio-fertilizer inoculants is important and desirable. Two phosphate-solubilizing Bacillus subtilis strains were inoculated onto maize bran residue (MBR), which was used as bio-fertilizer carrier and a primary source of nutrients in a medium used for semi-solid fermentation. Water holding capacity, swelling capacity, scanning electron microscopy, and shelf-life assays demonstrated that ground MBR had satisfactory properties for a bio-fertilizer carrier. The maximal soluble phosphorus (P) reached 642.7 ± 0.43 mg l{sup −1} in an orthogonal test under the following optimal conditions: a pH of 7.0, a cultivation temperature of 31 °C, a medium water content of 160%, and a filling capacity of 500 g l{sup −1}. The bio-fertilizer produced by MBR improved the growth of wheat (Triticum aestivum L.) and Chinese cabbage (Brassica rapa pekinensis) with respect to plant height (by up to 18.36%) and the lengths of roots (by up to 34.03%, 27.22%, separately) in a pot experiment. This study integrated the production and storage of a bio-fertilizer to realize the one-step production of a solid bio-fertilizer using MBR.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2021

Hydrogen Bonding Stiffens Peptide Amphiphile Supramolecular Filaments by Aza-Glycine Residues

Peptide amphiphiles (PAs) are a class of molecules comprised of short amino acid sequences conjugated to hydrophobic moieties that may exhibit self-assembly in water into supramolecular structures. Here, we investigate here how mechanical properties of hydrogels formed by PA supramolecular nanofibers are affected by hydrogen bond densities within their internal structure by substituting glycine for aza-glycine (azaG) residues. We found that increasing the number of PA molecules that contain azaG up to 5 mol% in PA supramolecular nanofibers increases their persistence length fivefold and decreases their diffusion coefficients as measured by fluorescence recovery after photobleaching. When these PAs are used to create hydrogels, their bulk storage modulus (G') was found to increase as azaG PA content in the supramolecular assemblies increases up to a value of 10 mol% and beyond this value a decrease was observed, likely due to diminished levels of nanofiber entanglement in the hydrogels as a direct result of increased supramolecular rigidity. Interestingly, we found that the bioactivity of the scaffolds toward dopaminergic neurons derived from induced pluripotent stem cells can be enhanced directly by persistence length independently of storage modulus. We hypothesize that this is due to interactions between the cells and the extracellular environment across different size scales: from filopodia adhering to individual nanofiber bundles to cell adhesion sites that interact with the hydrogel as a bulk substrate. Fine tuning of hydrogen bond density in self-assembling peptide biomaterials such as PAs provides an approach to control nanoscale stiffness as part of an overall strategy to optimize bioactivity in these supramolecular systems. supramolecular biomaterials.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Computational modeling of residual stress formation during the electron beam melting process for Inconel 718

Here, a computational modeling approach to simulate residual stress formation during the electron beam melting (EBM) process within the additive manufacturing (AM) technologies for Inconel 718 is presented in this paper. The EBM process has demonstrated a high potential to fabricate components with complex geometries, but the resulting components are influenced by the thermal cycles observed during the manufacturing process. When processing nickel based superalloys, very high temperatures (approx. 1000 °C) are observed in the powder bed, base plate, and build. These high temperatures, when combined with substrate adherence, can result in warping of the base plate and affect the final component by causing defects. It is important to have an understanding of the thermo-mechanical response of the entire system, that is, its mechanical behavior towards thermal loading occurring during the EBM process prior to manufacturing a component. Therefore, computational models to predict the response of the system during the EBM process will aid in eliminating the undesired process conditions, a priori, in order to fabricate the optimum component. Such a comprehensive computational modeling approach is demonstrated to analyze warping of the base plate, stress and plastic strain accumulation within the material, and thermal cycles in the system during different stages of the EBM process.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2019

Multi-scale computational modeling of residual stress in selective laser melting with uncertainty quantification

Selective laser melting (SLM) is a powder-based additive manufacturing technique which creates parts by fusing together successive layers of powder with a laser. The quality of produced parts is highly dependent on the proper selection of processing parameters, requiring significant testing and experimentation to determine parameters for a given machine and material. Computational modeling could potentially be used to shorten this process by identifying parameters through simulation. However, simulating complete SLM builds is challenging due to the difference in scale between the size of the particles and laser used in the build and the size of the part produced. Often, continuum models are employed which approximate the powder as a continuous medium to avoid the need to model powder particles individually. While computationally expedient, continuum models require as inputs effective material properties for the powder which are often difficult to obtain experimentally. Building on previous works which have developed methods for estimating these effective properties along with their uncertainties through the use of detailed models, this work presents a part scale continuum model capable of predicting residual thermal stresses in an SLM build with uncertainty estimates. Model predictions are compared to experimental measurements from the literature.

42 ENGINEERING↗