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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 469 records · Page 26

Decoding substrate specificity determining factors in glycosyltransferase-B enzymes – insights from machine learning models

Substrate specificity is an essential characteristic of any enzyme's function and an understanding of the factors that determine this specificity is crucial for enzyme engineering. Unlike the structure of an enzyme which is directly impacted by its sequence, substrate specificity as an enzyme attribute involves a rather indirect relationship with sequence as it also depends on structural aspects that dictate substrate accessibility and active site dynamics. In this study, we explore the performance of classifier-based machine learning models trained on curated sequence and structural data for a class of glycosyltransferases (GTs), namely GT-Bs, to understand their substrate specificity determining factors. GTs enable the transfer of sugar moieties to other biomolecules such as oligosaccharides or proteins and are found in all kingdoms of life. In plants, GTs participate in the biosynthesis of plant cell wall biopolymers (e.g.: hemicelluloses and pectins) and are an integral part of the enzymatic machinery that enables the storage of carbon and energy as plant biomass. To elucidate the substrate specificity of uncharacterized GT-Bs, we constructed multi-label machine learning models (Support Vector Classifier, K-Nearest Neighbors, Gaussian Naïve-Bayes, Random Forest) that incorporate both sequence and structural features. These models achieve good predictive accuracies on test datasets. However, despite our use of structural information, we highlight that there is further scope for improvement in training these models to draw interpretable relationships between sequence, structure and substrate specificity determining motifs in GT-Bs.

97 MATHEMATICS AND COMPUTING↗

Attention-based explainability for structure–property relationships

Machine learning methods are emerging as a universal paradigm for constructing correlative structure–property relationships in materials science based on multimodal characterization. However, this necessitates the development of methods for the physical interpretability of the resulting correlative models. Here, we demonstrate the potential of attention-based neural networks for revealing structure–property relationships and the underlying physical mechanisms, using the ferroelectric properties of PbTiO3 thin films as a case study. Through the analysis of attention scores, we disentangle the influence of distinct domain patterns on the polarization switching process. The attention-based Transformer model is explored both as a direct interpretability tool and as a surrogate for explaining representations learned via unsupervised machine learning, enabling the identification of physically grounded correlations. We compare attention-derived interpretability scores with classical SHapley Additive exPlanations analysis and show that, in contrast to applications in natural language processing, attention mechanisms in materials science exhibit high efficiency in highlighting meaningful structural features.

Slautin, Boris [Independent Researcher]↗

Jupiter System Data Analysis Program: Mechanisms, Manifestation, and Implications of Cryomagmatism on Europa

The objectives of the work completed under NASA Grant NAG5-8898 were (i) to document and characterize the low-albedo diffuse surfaces associated with triple bands and lenticulae, (ii) to determine their mechanisms of formation, and (iii) to assess the implications of these features for the resurfacing (in space and time) of the Europa and the nature of the Europan interior. The approach involved a combination of processing and analysis of Solid State Imaging data returned by the Galileo spacecraft during the primary and extended mission phases, together with numerical modeling of the physical processes interpreted to the observed features. We have modeled the formation of Europan triple explosive venting of cryoclastic material from bands and lenticulae halos by two processes: (i) a liquid layer in the Europan interior, and (ii) lag deposit formation by the thermal influence of subsurface cryomagmatic intrusions. We favor the latter hypothesis for explaining these features, and further suggest that a liquid water or brine intrusion is required to provide sufficient lateral heating of surface ice to explain the 25 km size of the largest features. (Solid ice diapirs, even under the most favorable conditions, become thermally exhausted before they heat significant lateral distances). We argue that water circulating in open fractures, or repeated cryomagmatic 'diking' events would provide sufficient thermal input to produce the observed features. Thus our work argues for the existence of a liquid beneath Europa's surface. Our results might most easily be explained by the presence of a continuous liquid layer (the putative Europan ocean); this would concur with the findings of the Galileo magnetometer team. However, we cannot rule out the possibility that discrete liquid pockets provide injections of fluid closer to the surface.

Fagents, Sarah A.↗

MIRO Computational Model

A computational model calculates the excitation of water rotational levels and emission-line spectra in a cometary coma with applications for the Micro-wave Instrument for Rosetta Orbiter (MIRO). MIRO is a millimeter-submillimeter spectrometer that will be used to study the nature of cometary nuclei, the physical processes of outgassing, and the formation of the head region of a comet (coma). The computational model is a means to interpret the data measured by MIRO. The model is based on the accelerated Monte Carlo method, which performs a random angular, spatial, and frequency sampling of the radiation field to calculate the local average intensity of the field. With the model, the water rotational level populations in the cometary coma and the line profiles for the emission from the water molecules as a function of cometary parameters (such as outgassing rate, gas temperature, and gas and electron density) and observation parameters (such as distance to the comet and beam width) are calculated.

Broderick, Daniel↗

Aviation Safety Risk Modeling: Lessons Learned From Multiple Knowledge Elicitation Sessions

Aviation safety risk modeling has elements of both art and science. In a complex domain, such as the National Airspace System (NAS), it is essential that knowledge elicitation (KE) sessions with domain experts be performed to facilitate the making of plausible inferences about the possible impacts of future technologies and procedures. This study discusses lessons learned throughout the multiple KE sessions held with domain experts to construct probabilistic safety risk models for a Loss of Control Accident Framework (LOCAF), FLightdeck Automation Problems (FLAP), and Runway Incursion (RI) mishap scenarios. The intent of these safety risk models is to support a portfolio analysis of NASA's Aviation Safety Program (AvSP). These models use the flexible, probabilistic approach of Bayesian Belief Networks (BBNs) and influence diagrams to model the complex interactions of aviation system risk factors. Each KE session had a different set of experts with diverse expertise, such as pilot, air traffic controller, certification, and/or human factors knowledge that was elicited to construct a composite, systems-level risk model. There were numerous "lessons learned" from these KE sessions that deal with behavioral aggregation, conditional probability modeling, object-oriented construction, interpretation of the safety risk results, and model verification/validation that are presented in this paper.

Luxhoj, J. T.↗

On the Influence of a Fuel Side Heat-Loss (Soot) Layer on a Planar Diffusion Flame

A model of the response of a diffusion flame (DF) to an adjacent heat loss or 'soot' layer on the fuel side is investigated. The thermal influence of the 'soot' or heat-loss layer on the DF occurs through the enthalpy sink it creates. A sink distribution in mixture-fraction space is employed to examine possible DF extinction. It is found that (1) the enthalpy sink (or soot layer) must touch the DF for radiation-induced quenching to occur; and (2) for fuel-rich conditions extinction is possible only for a progressively narrower range of values ot the characteristic heat-loss parameter, N(sub R)(Delta Z(sub R)) Various interpretations ot the model are discussed. An attempt is made to place this work into the context created by previous experimental and computational studies.

Wichman, Indrek S.↗

Experimental study of the thermal-acoustic efficiency in a long turbulent diffusion-flame burner

An acoustic source/propagation model is used to interpret measured noise spectra from a long turbulent burner. The acoustic model is based on the perturbation solution of the equations describing the unsteady one-dimensional flow of an inviscid ideal gas with a distributed heat source. The model assumes that the measured noise spectra are due uniquely to the unsteady component of combustion heat release. The model was applied to a long cylindrical hydrogen burner operating over a range of power levels between 4.5 kW and 22.3 kW. Acoustic impedances at the inlet to the burner and at the exit of the tube downstream of the burner were measured and are used as boundary conditions for the model. These measured impedances are also presented.

Mahan, J. R.↗

Material characterization and modeling with shear ography

Shearography has emerged as a useful technique for nondestructible evaluation and materials characterization of aerospace materials. A suitable candidate for the technique is to determine the response of debonds on foam-metal interfaces such as the TPS system on the External Tank. The main thrust is to develop a model which allows valid interpretation of shearographic information on TPS type systems. Confirmation of the model with shearographic data will be performed.

Workman, Gary L.↗

Segmentation, modeling and classification of the compact objects in a pile

The problem of interpreting dense range images obtained from the scene of a heap of man-made objects is discussed. A range image interpretation system consisting of segmentation, modeling, verification, and classification procedures is described. First, the range image is segmented into regions and reasoning is done about the physical support of these regions. Second, for each region several possible three-dimensional interpretations are made based on various scenarios of the objects physical support. Finally each interpretation is tested against the data for its consistency. The superquadric model is selected as the three-dimensional shape descriptor, plus tapering deformations along the major axis. Experimental results obtained from some complex range images of mail pieces are reported to demonstrate the soundness and the robustness of our approach.

Gupta, Alok↗

A mixture parameterized biologically based dosimetry model to predict body burdens of polycyclic aromatic hydrocarbons in developmental zebrafish toxicity assays

Polycyclic aromatic hydrocarbons (PAHs) are a group of environmental toxicants found ubiquitously as complex mixtures in human-impacted environments. Developmental zebrafish exposures have been used widely to study PAH toxicity, but most studies report nominal exposure concentrations. Nominal exposure concentrations can be unreliable dose metrics due to differences in toxicant bioavailability resulting from disparate exposure methodologies and chemical properties. Toxicokinetic modeling can predict toxicant tissue doses to facilitate comparison between exposures of different chemicals, methodologies, and biological models. We parameterize a biologically based dosimetry model for developmental zebrafish toxicity assays for 9 PAHs. The model was optimized with measurements from media, tissue, and plastic plate walls throughout a static developmental exposure to a mixture of 10 PAHs of high abundance within the Portland Harbor Superfund Site. Plate binding, volatilization, zebrafish permeability, and tissue—media partitioning coefficients vary widely between PAHs. Model predictions accounted for 83% and 54% of 48 hpf body burdens within a factor of 2 resulting from exposures to mixtures and individual PAHs, respectively. Accounting for solubility significantly improves model performance. Competition for active sites in metabolizing enzymes may change biotransformation kinetics between individual PAH and mixture exposures. Area under the curve estimations of concentrations in zebrafish resulted in altered hazard rankings from nominal exposure concentrations. Future work will be oriented to generalizing the model to other PAHs. This PAH dosimetry model improves the interpretability of developmental zebrafish toxicity assays by providing time-resolved body burdens from nominal exposure concentrations.

63 RADIATION, THERMAL, AND OTHER ENVIRON. POLLUTAN↗

A satellite observational and numerical study of precipitation characteristics in western North Atlantic tropical cyclones

Special Sensor Microwave/Imager (SSM/I) observations were used to examine the spatial and temporal changes of the precipitation characteristics of tropical cyclones. SSM/I observations were also combined with the results of a tropical cyclone numerical model to examine the role of inner-core diabatic heating in subsequent intensity changes of tropical cyclones. Included in the SSM/I observations were rainfall characteristics of 18 named western North Atlantic tropical cyclones between 1987 and 1989. The SSM/I rain-rate algorithm that employed the 85-GHz channel provided an analysis of the rain-rate distribution in greater detail. However, the SSM/I algorithm underestimated the rain rates when compared to in situ techniques but appeared to be comparable to the rain rates obtained from other satellite-borne passive microwave radiometers. The analysis of SSM/I observations found that more intense systems had higher rain rates, more latent heat release, and a greater contribution from heavier rain to the total tropical cyclone rainfall. In addition, regions with the heaviest rain rates were found near the center of the most intense tropical cyclones. Observational analysis from SSM/I also revealed that the greatest rain rates in the inner-core regions were found in the right half of fast-moving cyclones, while the heaviest rain rates in slow-moving tropical cyclones were found in the forward half. The combination of SSM/I observations and an interpretation of numerical model simulations revealed that the correlation between changes in the inner core diabetic heating and the subsequent intensity became greater as the tropical cyclones became more intense.

Rodgers, Edward B.↗

Comparison of Integrated Radiation Transport Models with TEPC Measurements for the Average Quality Factors in Spaceflights

The purpose of this work is to test our theoretical model for the interpretation of radiation data measured in space. During the space missions astronauts are exposed to the complex field of radiation type and kinetic energies from galactic cosmic rays (GCR), trapped protons, and sometimes solar particle events (SPEs). The tissue equivalent proportional counter (TEPC) is a simple time-dependent approach for radiation monitoring for astronauts on board the International Space Station. Another and a newer approach to Microdosimetry is the use of silicon-on-insulator (SOI) technology launched on the MidSTAR-1 mission in low Earth orbit (LEO). In the radiation protection practice, the average quality factor of a radiation field is defined as a function of linear energy transfer (LET), Q(sub ave)(LET). However, TEPC measures the average quality factor as a function of the lineal energy y, Q(sub ave)(y), defined as the average energy deposition in a volume divided by the average chord length of the volume. Lineal energy, y, deviates from LET due to energy straggling, delta-ray escape or entry, and nuclear fragments produced in the detector volume. Monte Carlo track structure simulation was employed to obtain the response of a TEPC irradiated with charged particle for an equivalent site diameter of 1 micron of wall-less counter. The calculated data of the energy absorption in the wall-less counter were compiled for various y values for several ion types at various discrete projectile energy levels. For the simulation of TEPC response from the mixed radiation environments inside a spacecraft, such as, Space Shuttle and International Space Station, the complete microdosimetric TEPC response, f( y, E, Z), were calculated with the Monte Carlo theoretical results by using the first order Lagrangian interpolation for a monovariate function at a given y value (y = 0.1 keV/micron 5000 keV/micron) at any projectile energy level (E = 0.01 MeV/u to 50,000 MeV/u) of each specific radiation type (Z = 1 to 28). Because the anomalous response has been observed at large event sizes in the experiment due to the escape of energy out of sensitive volume by delta-rays and the entry of delta-rays from the high-density wall into the low-density gas-volume cavity, Monte Carlo simulation was also made for the response of a walled-TEPC with wall thickness 2 mm and density 1 g/cm(exp 3). The radius of cavity was set to 6.35 mm and a gas density 7.874 x 10(exp -5) g/cm(exp 3). The response of the walled- and the wall-less counters were compared. The average quality factor Q(sub ave)(y) for trapped protons on STS-89 demonstrated the good agreement between the model calculations and flight TEPC data as shown. Using an integrated space radiation model (this includes the transport codes HZETRN and BRYNTRN, the quantum nuclear interaction model QMSFRG) and the resultant response distribution functions of walled-TEPC from Monte-Carlo track simulations, we compared model calculations with walled-TEPC measurements from NASA missions in LEO and made predictions for the lunar and the Mars missions. The Q(sub ave)(y) values for the trapped or the solar protons ranged from 1.9-2.5. This over-estimates the Qave(LET) values which ranged from 1.4-1.6. Both quantities increase with shield thickness due to nuclear fragmentation. The Q(sub ave)(LET) for the complete GCR spectra was found to be 3.5-4.5, while flight TEPCs measured 2.9-3.4 for Q(sub ave)(y). The GCR values are decreasing with the shield thickness. Our analysis for a proper interpretation of data supports the use of TEPCs for monitoring space radiation environment.

Kim, Myung-Hee Y.↗

Directional properties of circular Maria: Interpretation in the context of a testable gravitational capture model for lunar origin

Photogeologic study of circular lunar maria and mare-filled craters reveals that several of these features are either elliptical and/or asymmetrical. The ellipticity/asymmetry is interpreted as a directional property which may have genetic significance. Most maria indicate movement in easterly directions. The directional properties of these features are consistent with at least three models of mare basin formation: (1) mare basins were excavated by a swarm of fragments from a tidally disrupted planetary body impacting from a westerly direction; (2) mare basins were excavated by lunar satellites whose orbits decayed sufficiently to cause the satellites to impact onto the lunar surface from a westerly direction; and (3) basins were formed by the impact of large spheroids of lunar basalt onto the lunar surface from a westerly direction.

Malcuit, R. J.↗

Application of Magsat lithospheric modeling in South America. Part 1: Processing and interpretation of magnetic and gravity anomaly data

Scalar magnetic anomaly data from MAGSAT, reduced to vertical polarization and long wavelength pass filtered free air gravity anomaly data of South America and the Caribbean are compared to major crustal features. The continental shields generally are more magnetic than adjacent basins, oceans and orogenic belts. In contrast, the major aulacogens are characterized by negative anomalies. Spherical earth magnetic modeling of the Amazon River and Takatu aulacogens in northeastern South America indicates a less magnetic crust associated with the aulacogens. Spherical earth modeling of both positive gravity and negative magnetic anomalies observed over the Mississippi Embayment indicate the presence of a nonmagnetic zone of high density material within the lower crust associated with the aulacogen. The MAGSAT scalar magnetic anomaly data and available free air gravity anomalies over Euro-Africa indicate several similar relationships.

Hinze, W. J.↗

Search for a new resonance decaying into two spin-0 bosons in a final state with two photons and two bottom quarks in proton-proton collisions at $\sqrt{s}$ = 13 TeV

A search for a new boson X is presented using CERN LHC proton-proton collision data collected by the CMS experiment at $\sqrt{s}$ = 13 TeV in 2016–2018, and corresponding to an integrated luminosity of 138 fb -1 . The resonance X decays into either a pair of Higgs bosons HH of mass 125 GeV or an H and a new spin-0 boson Y. One H subsequently decays to a pair of photons, and the second H or Y, to a pair of bottom quarks. The explored mass ranges of X are 260–1000 GeV and 300–1000 GeV, for decays to HH and to HY, respectively, with the Y mass range being 90–800 GeV. For a spin-0 X hypothesis, the 95% confidence level upper limit on the product of its production cross section and decay branching fraction is observed to be within 0.90–0.04 fb, depending on the masses of X and Y. The largest deviation from the background-only hypothesis with a local (global) significance of 3.8 (below 2.8) standard deviations is observed for X and Y masses of 650 and 90 GeV, respectively. The limits are interpreted using several models of new physics.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Establishing nationwide power system vulnerability index across US counties using interpretable machine learning

Power outages have become increasingly frequent, intense, and prolonged in the US due to climate change, aging electrical grids, and rising energy demand. However, largely due to the absence of granular spatiotemporal outage data, we lack data-driven evidence and analytics-based metrics to quantify power system vulnerability. This limitation has hindered the ability to effectively evaluate and address vulnerability to power outages in US communities. Here, in this work, we collected ∼179 million power outage records at 15-min intervals across 3022 US contiguous counties (96.15 % of the area) from 2014 to 2023. We developed a power system vulnerability assessment framework based on three dimensions (intensity, frequency, and duration) and applied interpretable machine learning models (XGBoost and SHAP) to compute Power System Vulnerability Index (PSVI) at the county level. Our analysis reveals a consistent increase in power system vulnerability across the US counties over the past decade. We identified 318 counties across 45 states as hotspots for high power system vulnerability, particularly in the West Coast (California and Washington), the East Coast (Florida and the Northeast area), the Great Lakes megalopolis (Chicago-Detroit metropolitan areas), and the Gulf of Mexico (Texas). Our heterogeneity analysis indicates that urban counties and those located along regional transmission boundaries tend to exhibit significantly higher vulnerability. Our results highlight the significance of the proposed PSVI for evaluating the vulnerability of communities to power outages. The findings underscore the widespread and pervasive impact of power outages across the country and offer crucial insights to support infrastructure operators, policymakers, and emergency managers in formulating policies and programs aimed at enhancing the resilience of the US power infrastructure.

24 POWER TRANSMISSION AND DISTRIBUTION↗

Structural characterization of high-protein system through ultra-small and small-angle X-ray scattering

High-protein systems exhibit a hierarchical structure consisting of interconnected multiscale length assemblies. Recent investigations are directed toward identifying these structural units under various processing and environmental conditions to establish structure–function correlations. Ultra-small and small-angle X-ray scattering (USAXS/SAXS) has become a crucial tool for characterizing the structures of proteins and their clusters/aggregates, ranging from nanometers to micrometers, with minimal disruption to their original state. Here, this review first describes the facilities and principles of X-ray scattering, followed by discussions on the analysis of scattering data, including the interpretation of fitting models. It then delves into the main applications of USAXS/SAXS in plant and dairy protein-rich systems. Future strategies to enhance the utilization of scattering techniques for elucidating the structure of high-protein systems are also included.

60 APPLIED LIFE SCIENCES↗

Control Mechanisms for Self‐Sealing in Activated Clay‐Rich Faults Through Controlled Hydraulic Injection Experiment

Abstract In a high‐pressure injection fault activation experiment conducted at the Mont Terri underground research laboratory in Switzerland, the transmissivity of the Opalinus Clay fault significantly increased due to opening and shearing. The fluid injection, spanning a few hours, generated a 10 m radius fault activation patch. Subsequent pressure pulse tests conducted bi‐weekly for a year revealed the gradual return of fault transmissivity to its initial state. The study utilized fluid pressure decay analysis, optical fiber monitoring, continuous active source seismic measurements and borehole displacement sensors for measuring fault displacements. The fault zone exhibited a dilation of approximately 1.4 mm, associated with both normal and tangential movements during activation, resulting in a sudden transmissivity increase from 1 × 10 −12 to 3.2 × 10 −7 m 2 /s. Early post‐activation, transient compaction and the subsequent slow compaction were observed, transitioning to an extension regime. The pressure pulse tests demonstrated a rapid transmissivity drop by more than two orders of magnitude within the first 10 days, followed by a gradual and less pronounced decrease. Plastic shear and compaction dominated the transmissivity evolution until 70 days after injection ended, followed by a period where additional factors, such as clay mineral swelling, influenced the behavior. Extrapolation suggested a sealing process taking at least 50 years after the initial activation. Plain Language Summary A field‐scale fault activation experiment offers valuable insights into the elasto‐plastic processes governing the sealing of shale faults. The experiment reveals a rapid increase in the fault's transmissivity by approximately five orders of magnitude during activation. Subsequent observations show a gradual transmissivity decrease by about three orders of magnitude post‐activation, with slow long‐term plastic shear and compaction of the fault competing against secondary processes, notably clay mineral swelling. All conceptual models employed to interpret these field data converge on the estimation that the fault's return to its initial low transmissivity state would require a minimum of 50 years. Key Points High‐pressure injection fault activation experiment at the Mont Terri underground research laboratory Continuous transmissivity measurements record self‐sealing inside a clay‐rich fault zone Transmissivity undergoes a phase of domination by slow plastic compaction and shearing during the initial post‐activation period, with mineral swelling exerting its influence over the long term

Guglielmi, Yves↗