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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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Interpreting chemical kinetics from complex reaction–advection–diffusion systems: Modeling of flow reactors and related experiments
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Scheme dependence and transverse momentum distribution interpretation of Collins–Soper–Sterman resummation
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Interpreting 750 GeV diphoton excess in plain NMSSM
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Measurement and interpretation of differential cross sections for Higgs boson production at s = 13 TeV
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Kinematical cusp and resonance interpretations of the X(2900)
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Interpretation and application of the hydro-abrasive erosion model from IEC 62364 (2013) for Pelton turbines
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Combination and summary of ATLAS dark matter searches interpreted in a 2HDM with a pseudo-scalar mediator using 139 fb -1 of $\sqrt{s} =$ 13 TeV $pp$ collision data
Results from a wide range of searches targeting different experimental signatures with and without missing transverse momentum ($E^{miss}_T$) ) are used to constrain a Two-Higgs-Doublet Model (2HDM) with an additional pseudo-scalar mediating the interaction between ordinary and dark matter (2HDM+a). The analyses use up to 139 fb -1 of proton–proton collision data at a centre-of-mass energy $\sqrt{s} =$ 13 TeV recorded with the ATLAS detector at the Large Hadron Collider during 2015–2018. The results from three of the most sensitive searches are combined statistically. These searches target signatures with large $E^{miss}_T$ and a leptonically decaying Z boson; large $E^{miss}_T$ and a Higgs boson decaying to bottom quarks; and production of charged Higgs bosons in final states with top and bottom quarks, respectively. Constraints are derived for several common and new benchmark scenarios in the 2HDM+a.
Exploring possible mechanisms of action for the nanotoxicity and protein binding of decorated nanotubes: interpretation of physicochemical properties from optimal QSAR models
Carbon nanotubes have become widely used in a variety of applications including biosensors and drug carriers. Therefore, the issue of carbon nanotube toxicity is increasingly an area of focus and concern. While previous studies have focused on the gross mechanisms of action relating to nanomaterials interacting with biological entities, this study proposes detailed mechanisms of action, relating to nanotoxicity, for a series of decorated (functionalized) carbon nanotube complexes based on previously reported QSAR models. Possible mechanisms of nanotoxicity for six endpoints (bovine serum albumin, carbonic anhydrase, chymotrypsin, hemoglobin along with cell viability and nitrogen oxide production) have been extracted from the corresponding optimized QSAR models. The molecular features relevant to each of the endpoint respective mechanism of action for the decorated nanotubes are also discussed. Based on the molecular information contained within the optimal QSAR models for each nanotoxicity endpoint, either the decorator attached to the nanotube is directly responsible for the expression of a particular activity, irrespective of the decorator's 3D-geometry and independent of the nanotube, or those decorators having structures that place the functional groups of the decorators as far as possible from the nanotube surface most strongly influence the biological activity. These molecular descriptors are further used to hypothesize specific interactions involved in the expression of each of the six biological endpoints. - Highlights: • Proposed toxicity mechanism of action for decorated nanotubes complexes • Discussion of the key molecular features for each endpoint's mechanism of action • Unique mechanisms of action for each of the six biological systems • Hypothesized mechanisms of action based on QSAR/QNAR predictive models.
The Wallula fault and tectonic framework of south-central Washington, as interpreted from magnetic and gravity anomalies
Magnetic and gravity data, collected in south-central Washington near the Yakima Fold and Thrust Belt (YFTB) are used to model upper crustal structure, the extent of the late Columbia River Basalt flow named the Ice Harbor member, the vertical conduits (dikes) that the Ice Harbor erupted from, and whether the dikes are offset or affected by faulting on the Wallula Fault zone.
Interpreting Voids in Atom Probe Tomography Data via Experiment and Theory
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Analysis of Interpretable Data Representations for 4D-STEM Using Unsupervised Learning
Abstract Understanding the structure of materials is crucial for engineering devices and materials with enhanced performance. Four-dimensional scanning transmission electron microscopy (4D-STEM) is capable of mapping nanometer-scale local crystallographic structure over micron-scale field of views. However, 4D-STEM datasets can contain tens of thousands of images from a wide variety of material structures, making it difficult to automate detection and classification of structures. Traditional automated analysis pipelines for 4D-STEM focus on supervised approaches, which require prior knowledge of the material structure and cannot describe anomalous or deviant structures. In this article, a pipeline for engineering 4D-STEM feature representations for unsupervised clustering using non-negative matrix factorization (NMF) is introduced. Each feature is evaluated using NMF and results are presented for both simulated and experimental data. It is shown that some data representations more reliably identify overlapping grains. Additionally, real space refinement is applied to identify spatially distinct sample regions, allowing for size and shape analysis to be performed. This work lays the foundation for improved analysis of nanoscale structural features in materials that deviate from expected crystallographic arrangement using 4D-STEM.
Human Glycerol 3-Phosphate Dehydrogenase: X-ray Crystal Structures That Guide the Interpretation of Mutagenesis Studies
Human liver glycerol 3-phosphate dehydrogenase (hlGPDH) catalyzes the reduction of dihydroxyacetone phosphate (DHAP) to form glycerol 3-phosphate, using the binding energy associated with the nonreacting phosphodianion of the substrate to properly orient the enzyme–substrate complex within the active site. Herein, we report the crystal structures for unliganded, binary E·NAD, and ternary E·NAD·DHAP complexes of wild type hlGPDH, illustrating a new position of DHAP, and probe the kinetics of multiple mutant enzymes with natural and truncated substrates. Mutation of Lys120, which is positioned to donate a proton to the carbonyl of DHAP, results in similar increases in the activation barrier to hlGPDH-catlyzed reduction of DHAP and to phosphite dianion-activated reduction of glycolaldehyde, illustrating that these transition states show similar interactions with the cationic K120 side chain. The K120A mutation results in a 5.3 kcal/mol transition state destabilization, and 3.0 kcal/mol of the lost transition state stabilization is rescued by 1.0 M ethylammonium cation. The 6.5 kcal/mol increase in the activation barrier observed for the D260G mutant hlGPDH-catalyzed reaction represents a 3.5 kcal/mol weakening of transition state stabilization by the K120A side chain and a 3.0 kcal/mol weakening of the interactions with other residues. The interactions, at the enzyme active site, between the K120 side chain and the Q295 and R269 side chains were likewise examined by double-mutant analyses. Here, these results provide strong evidence that the enzyme rate acceleration is due mainly or exclusively to transition state stabilization by electrostatic interactions with polar amino acid side chains.