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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 235 records · Page 13

Preliminary Results for Using Uncertainty and Out-of-distribution Detection to Identify Unreliable Predictions.

As machine learning (ML) models are deployed into an ever-diversifying set of application spaces, ranging from self-driving cars to cybersecurity to climate modeling, the need to carefully evaluate model credibility becomes increasingly important. Uncertainty quantification (UQ) provides important information about the ability of a learned model to make sound predictions, often with respect to individual test cases. However, most UQ methods for ML are themselves data-driven and therefore susceptible to the same knowledge gaps as the models themselves. Specifically, UQ helps to identify points near decision boundaries where the models fit the data poorly, yet predictions can score as certain for points that are under-represented by the training data and thus out-of-distribution (OOD). One method for evaluating the quality of both ML models and their associated uncertainty estimates is out-of-distribution detection (OODD). We combine OODD with UQ to provide insights into the reliability of the individual predictions made by an ML model.

97 MATHEMATICS AND COMPUTING↗

Self-consistent solution of the Frank–Bilby equation for interfaces containing disconnections

The quantized Frank–Bilby equation can be used to identify interfacial line defect array configurations which relax the misorientation and/or misfit of a coherent crystalline interface. These line defect arrays may be comprised of dislocations and/or disconnections, which are interfacial steps with dislocation character. When an interface contains disconnections, solution of the quantized Frank–Bilby equation is complicated by the fact that the habit plane orientation is not known in advance because it depends on the unknown spacing of the disconnection array. We present a root-finding-based method for addressing this issue, enabling a self-consistent solution for arbitrary defect content. Our method has been implemented in an open-source code which enumerates all possible solutions given a list of candidate line defects. Two cases are presented employing the code: a misoriented FCC twin boundary and an FCC/BCC phase boundary with the Nishiyama-Wasserman orientation relationship. Both cases exhibit more than 10,000 solutions to the Frank–Bilby equation, with several hundred solutions categorized as ‘‘low energy’’ and thus plausible configurations for the actual interface. The resulting set of solutions can be utilized to predict and understand the properties of a given interface.

42 ENGINEERING↗

Equilibrium-gated pattern formation: How molecular dissociation thermodynamics drive emergent behavior in dissipative polymeric systems

Emergent patterns in biological systems arise through dissipative processes that balance reaction and transport phenomena, producing highly functional properties from self-regulating mechanisms. Synthetic fabrication, by contrast, often relies on user-controlled, multistep methods that lack the self-organizing capabilities of natural systems. Inspired by nature, we sought chemical systems that integrate strongly coupled reaction and transport phenomena, identifying frontal ring-opening metathesis polymerization (FROMP) as a method capable of creating diverse forms and functions through reactive processing. By employing discrete molecular initiators, FROMP allows precise control of key reaction steps—inhibition, initiation, and propagation. Using an integrated computational and experimental framework, we uncover how near-equilibrium inhibition dynamics, coupled with far-from-equilibrium reaction kinetics, drive pattern formation in frontally polymerized synthetic materials. We propose the concept of equilibrium-gated pattern formation, demonstrating how initiator chemistry can be tuned to achieve programmable macroscale properties. Our study reveals a surprising insight: Emergent behavior in FROMP systems arises from the inhibition-dominated regime of resin composition, expanding prior observations that such behavior is confined to a narrow compositional space near the boundary between front quenching and uniform front propagation. We identify a broader compositional window, far from the quenching regime, where emergent behavior reliably manifests. This expanded design space significantly enhances the operational flexibility of reactive systems and their capacity for self-organization. Furthermore, these insights provide a roadmap for designing bioinspired materials with self-organizing capabilities, unlocking possibilities in synthetic manufacturing.

Architected Polymers↗

Fueling the Future: The Emergence of Self-Powered Enzymatic Biofuel Cell Biosensors

Self-powered biosensors are innovative devices that can detect and analyze biological or chemical substances without the need for an external power source. These biosensors can convert energy from the surrounding environment or the analyte itself into electrical signals for sensing and data transmission. The self-powered nature of these biosensors offers several advantages, such as portability, autonomy, and reduced waste generation from disposable batteries. They find applications in various fields, including healthcare, environmental monitoring, food safety, and wearable devices. While self-powered biosensors are a promising technology, there are still challenges to address, such as improving energy efficiency, sensitivity, and stability to make them more practical and widely adopted. This review article focuses on exploring the evolving trends in self-powered biosensor design, outlining potential advantages and limitations. With a focal point on enzymatic biofuel cell power generation, this article describes various sensing mechanisms that employ the analyte as substrate or fuel for the biocatalyst’s ability to generate current. Technical aspects of biofuel cells are also examined. Research and development in the field of self-powered biosensors is ongoing, and this review describes promising areas for further exploration within the field, identifying underexplored areas that could benefit from further investigation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Extending SLUSCHI for Automated Diffusion Calculations

We present an extension of the SLUSCHI package (Solid and Liquid in Ultra Small Coexistence with Hovering Interfaces) to enable automated diffusion calculations from first-principles molecular dynamics. While the original SLUSCHI workflow was designed for melting temperature estimation via solid-liquid coexistence, we adapt its input and output handling to isolate the volume search stage and generate one production trajectory suitable for diffusion analysis. Post-processing tools parse VASP outputs, compute mean-square displacements (MSD), and extract tracer diffusivities using the Einstein relation with robust error estimates through block averaging. Diagnostic plots, including MSD curves, running slopes, and velocity autocorrelations, are produced automatically to help identify diffusive regimes. The method has been validated through representative case studies: self-diffusion in Al-Cu liquid alloys, sublattice melting in Li7La3Zr2O12 and Er2O3, interstitial oxygen transport in bcc and fcc Fe, and oxygen diffusivity in Fe-O liquids with variable Si and Al contents. Viscosity and diffusivity are linked through the Stokes-Einstein relation, with composition dependence assessed via simple linear mixing. This capability broadens SLUSCHI from melting-point predictions to transport property evaluation, enabling high-throughput, fully first-principles datasets of diffusion coefficients and viscosities across metals and oxides.

36 MATERIALS SCIENCE↗

Compound Drought and Heatwaves at a Global Scale: The Role of Natural Climate Variability-Associated Synoptic Patterns and Land-Surface Energy Budget Anomalies

Compound drought and heatwave (CDHW) events have garnered much attention in recent studies. However, thus far, the identification of such events is oversimplified, and their association with natural climate variability is not fully explored. Here, we derive anomalies in the weekly self-calibrated Palmer Drought Severity Index (sc_PDSI) and daily maximum temperatures to identify CDHW events from 1982 to 2016 over 26 climate regions across the globe. Using a Poisson Generalized Linear Model (GLM), we analyze yearly occurrences of seasonal CDHW events and their association with the warm and cold phases of El Nino Southern Oscillation (ENSO), Pacific Decadal Oscillation (PDO), and North Atlantic Oscillation (NAO). ENSO exhibits robust association with CDHW events over the Southern Hemisphere during the austral summer and fall, while PDO influences their occurrences over the Western North America in the Northern Hemisphere during the boreal summer, which is supported by the composites of anomalies in the atmospheric circulations and surface energy budget. However, NAO association with CDHW events is relatively weak. The CDHW occurrence over other regions is driven by a combination of these large-scale natural forcing. Our analyses also highlight that the cooccurrence of weekly to submonthly scale anomalies in the observed temperature and precipitation may not be always aligned between the observations and the reanalysis. Therefore, caution must be exercised while explaining such observed anomalies on the basis of reanalysis-based circulations and surface energy budget. Lastly, our analyses provide a new insight towards concurrent extremes and should help foster research efforts in this area.

54 ENVIRONMENTAL SCIENCES↗

Meteorological Drivers of North American Monsoon Extreme Precipitation Events

Abstract In this paper the meteorological drivers of North American Monsoon (NAM) extreme precipitation events (EPEs) are identified and analyzed. First, the NAM area and its subregions are distinguished using self‐organizing maps applied to the Climate Prediction Center global precipitation data set. This reveals distinct subregions, shaped by the inhomogeneous geographic features of the NAM area, with distinct extreme precipitation character and drivers. Next, defining EPEs as days when subregion‐mean precipitation exceeds the 95th percentile of rainy days, five synoptic features and one mesoscale feature are investigated as potential drivers of EPEs. Essentially all EPEs can be associated with at least one selected driver, with only one event remaining unclassified. This analysis shows the dominant role of Gulf of California moisture surges, mesoscale convective systems and frontal systems in generating NAM extreme precipitation. Finally, a frequency and probability analysis is conducted to contrast precipitation distributions conditioned on the associated meteorological drivers. The findings demonstrate that the co‐occurrence of multiple features does not necessarily enhance the EPE probability.

Meteorology & Atmospheric Sciences↗

In situ synchrotron diffraction and modeling of non-equilibrium solidification of a MnFeCoNiCu alloy

The solidification mechanism and segregation behavior of laser-melted Mn 35 Fe 5 Co 20 Ni 20 Cu 20 was firstly investigated via in situ synchrotron x-ray diffraction at millisecond temporal resolution. The transient composition evolution of the random solid solution during sequential solidification of dendritic and interdendritic regions complicates the analysis of synchrotron diffraction data via any single conventional tool, such as Rietveld refinement. Therefore, a novel approach combining a hard-sphere approximation model, thermodynamic simulation, thermal expansion measurement and microstructural characterization was developed to assist in a fundamental understanding of the evolution of local composition, lattice parameter, and dendrite volume fraction corresponding to the diffraction data. This methodology yields self-consistent results across different methods. Via this approach, four distinct stages were identified, including: (I) FCC dendrite solidification, (II) solidification of FCC interdendritic region, (III) solid-state interdiffusion and (IV) final cooling with marginal diffusion. It was found out that in Stage I, Cu and Mn were rejected into liquid as Mn 35 Fe 5 Co 20 Ni 20 Cu 20 solidified dendritically. During Stage II, the lattice parameter disparity between dendrite and interdendritic region escalated as Cu and Mn continued segregating into the interdendritic region. After complete solidification, during Stage III, the lattice parameter disparity gradually decreases, demonstrating a degree of composition homogenization. The volume fraction of dendrites slightly grew from 58.3 to 65.5%, based on the evolving composition profile across a dendrite/interdendritic interface in diffusion calculations. Postmortem metallography further confirmed that dendrites have a volume fraction of 64.7 ± 5.3% in the final microstructure.

36 MATERIALS SCIENCE↗

GIScience in the era of Artificial Intelligence: a research agenda towards Autonomous GIS

The advent of generative AI exemplified by large language models (LLMs) opens new ways to represent and compute geographic information and transcends the process of geographic knowledge production, driving geographic information systems (GIS) towards autonomous GIS. Leveraging LLMs as the decision core, autonomous GIS can independently generate and execute geoprocessing workflows to perform spatial analysis. In this vision paper, we further elaborate on the concept of autonomous GIS and present a conceptual framework that defines its five autonomous goals, five levels of autonomy, five core functions, and three operational scales. We demonstrate how autonomous GIS could perform geospatial data retrieval, spatial analysis, and map making with four proof-of-concept GIS agents. We conclude by identifying critical challenges and future research directions, including fine-tuning and self-growing decision-cores, autonomous modelling, and examining the societal and practical implications of autonomous GIS. By establishing the groundwork for a paradigm shift in GIScience, this paper envisions a future where GIS moves beyond traditional workflows to autonomously reason, derive, innovate, and advance geospatial solutions to pressing global challenges. Meanwhile, we emphasize that as we design and deploy increasingly intelligent geospatial systems, we carry a responsibility to ensure they are developed in socially responsible ways, serve the public good, and support the continued value of human geographic insight in an AI-augmented future.

Autonomous GI↗

Rapid Event Detection via Synchro-Waveform Based Temporal Attention Network in Distributed Grid

Compared with the information collected from phasor measurement units, synchro-waveforms contain high-fidelity disturbances of the grid, which can be a granular and authentic representation of measurements in the modern power system. However, the dynamic changing morphology makes it challenging to effectively capture various disturbance information from the synchro-waveforms. To tackle this issue, this paper proposes a Synchro-waveform based Temporal Attention (STA) network to achieve rapid event detection. First, a multi-scenario distributed model with renewable integration is established to generate synchro-waveforms under various uncertainties. Then, three typical temporal features are extracted directly from the synchro-waveform measurements. Additionally, the lightweight STA network is deployed to identify the most common event types in renewable energy systems via the self-attention based vision transformer module. The results from simulated experiments demonstrate that the proposed approach can achieve rapid and real-time detection within 0.81 ms and over 96.27 % accuracy.

Dong, Yuqing [University of Tennessee (UT)]↗

HEPA Filter Age Evaluation Report

In 2020, PNNL completed a literature search for high-efficiency particulate air (HEPA) filter age information. HEPA filters are used in many operations to remove particulate matter from effluent exhaust streams. They are thought to degrade over time both during proper storage and during normal operational service; however, the rate at which the filters degrade remains unknown. This brings into question if age is an adequate indicator of HEPA filter performance. Data from six previous reports were obtained from the literature search and combined to create a data set of 1600 operating filters. Filter usage was identified from multiple facilities. The various types of filters (e.g., axial flow, self-contained, and standard 24 x 24 x 11.5 inches; and both separator and separatorless) reported were constructed to the requirements Section FC (HEPA Filters) or Section FK (Special HEPA Filters) of the American Society of Mechanical Engineers AG-1 code. Filters were presumed to have continuously met the operational criteria and in particular passed both annual efficiency tests and annual DP measurements. The environmental conditions within the exhaust system were also assumed adequate for long-term filter operation. The data, by the nature of the reports, excludes rejected filters from quality assurance evaluations, intake, or installation testing. The collective data set shows over half of were operating past the current 10-year Department of Energy (DOE) limit. Data was evaluated for age lifetime using a linear trendline, survival function, probability functions, and failure rate; financial impacts were also addressed. This report supports the notion that HEPA filters can operate safely and efficiently under proper maintenance well past the 10-year lifetime established by DOE. Using the results of the four age evaluation approaches, they collectively point to the reasonableness of an operating HEPA filter lifetime of 20 years. The results are not necessarily definitive, but nevertheless, they are promising. The analysis provides reasonable assurance that when implemented using a graded approach with well-defined performance and operational requirements, extending the service life for HEPA filters beyond 10 years is low risk.

42 ENGINEERING↗

Control of the NASA Langley 16-Foot Transonic Tunnel with the Self-Organizing Feature Map

A predictive, multiple model control strategy is developed based on an ensemble of local linear models of the nonlinear system dynamics for a transonic wind tunnel. The local linear models are estimated directly from the weights of a Self Organizing Feature Map (SOFM). Local linear modeling of nonlinear autonomous systems with the SOFM is extended to a control framework where the modeled system is nonautonomous, driven by an exogenous input. This extension to a control framework is based on the consideration of a finite number of subregions in the control space. Multiple self organizing feature maps collectively model the global response of the wind tunnel to a finite set of representative prototype controls. These prototype controls partition the control space and incorporate experimental knowledge gained from decades of operation. Each SOFM models the combination of the tunnel with one of the representative controls, over the entire range of operation. The SOFM based linear models are used to predict the tunnel response to a larger family of control sequences which are clustered on the representative prototypes. The control sequence which corresponds to the prediction that best satisfies the requirements on the system output is applied as the external driving signal. Each SOFM provides a codebook representation of the tunnel dynamics corresponding to a prototype control. Different dynamic regimes are organized into topological neighborhoods where the adjacent entries in the codebook represent the minimization of a similarity metric which is the essence of the self organizing feature of the map. Thus, the SOFM is additionally employed to identify the local dynamical regime, and consequently implements a switching scheme than selects the best available model for the applied control. Experimental results of controlling the wind tunnel, with the proposed method, during operational runs where strict research requirements on the control of the Mach number were met, are presented. Comparison to similar runs under the same conditions with the tunnel controlled by either the existing controller or an expert operator indicate the superiority of the method.

Motter, Mark A.↗

Modeling of Turbulence Generated Noise in Jets

A numerically calculated Green's function is used to predict jet noise spectrum and its far-field directivity. A linearized form of Lilley's equation governs the non-causal Green s function of interest, with the non-linear terms on the right hand side identified as the source. In this paper, contributions from the so-called self- and shear-noise source terms will be discussed. A Reynolds-averaged Navier-Stokes solution yields the required mean flow as well as time- and length scales of a noise-generating turbulent eddy. A non-compact source, with exponential temporal and spatial functions, is used to describe the turbulence velocity correlation tensors. It is shown that while an exact non-causal Green's function accurately predicts the observed shift in the location of the spectrum peak with angle as well as the angularity of sound at moderate Mach numbers, at high subsonic and supersonic acoustic Mach numbers the polar directivity of radiated sound is not entirely captured by this Green's function. Results presented for Mach 0.5 and 0.9 isothermal jets, as well as a Mach 0.8 hot jet conclude that near the peak radiation angle a different source/Green's function convolution integral may be required in order to capture the peak observed directivity of jet noise.

Khavaran, Abbas↗

Optic Flow Dominates Visual Scene Polarity in Causing Adaptive Modification of Locomotor Trajectory

Locomotion and posture are influenced and controlled by vestibular, visual and somatosensory information. Optic flow and scene polarity are two characteristics of a visual scene that have been identified as being critical in how they affect perceived body orientation and self-motion. The goal of this study was to determine the role of optic flow and visual scene polarity on adaptive modification in locomotor trajectory. Two computer-generated virtual reality scenes were shown to subjects during 20 minutes of treadmill walking. One scene was a highly polarized scene while the other was composed of objects displayed in a non-polarized fashion. Both virtual scenes depicted constant rate self-motion equivalent to walking counterclockwise around the perimeter of a room. Subjects performed Stepping Tests blindfolded before and after scene exposure to assess adaptive changes in locomotor trajectory. Subjects showed a significant difference in heading direction, between pre and post adaptation stepping tests, when exposed to either scene during treadmill walking. However, there was no significant difference in the subjects heading direction between the two visual scene polarity conditions. Therefore, it was inferred from these data that optic flow has a greater role than visual polarity in influencing adaptive locomotor function.

Nomura, Y.↗

Optic Flow Dominates Visual Scene Polarity in Causing Adaptive Modification of Locomotor Trajectory

Locomotion and posture are influenced and controlled by vestibular, visual and somatosensory information. Optic flow and scene polarity are two characteristics of a visual scene that have been identified as being critical in how they affect perceived body orientation and self-motion. The goal of this study was to determine the role of optic flow and visual scene polarity on adaptive modification in locomotor trajectory. Two computer-generated virtual reality scenes were shown to subjects during 20 minutes of treadmill walking. One scene was a highly polarized scene while the other was composed of objects displayed in a non-polarized fashion. Both virtual scenes depicted constant rate self-motion equivalent to walking counterclockwise around the perimeter of a room. Subjects performed Stepping Tests blindfolded before and after scene exposure to assess adaptive changes in locomotor trajectory. Subjects showed a significant difference in heading direction, between pre and post adaptation stepping tests, when exposed to either scene during treadmill walking. However, there was no significant difference in the subjects heading direction between the two visual scene polarity conditions. Therefore, it was inferred from these data that optic flow has a greater role than visual polarity in influencing adaptive locomotor function.

Nomura, Y.↗

Challenges in Evaluating Relationships Between Quantitative Data (Carbon Dioxide) and Qualitative Data (Self-Reported Visual Changes)

Understanding the nuances in clinical data is critical in developing a successful data analysis plan. Carbon dioxide (CO2) data are collected on board the International Space Station (ISS) in a continuous stream. Clinical data on ISS are primarily collected via conversations between individual crewmembers and NASA Flight Surgeons during weekly Private Medical Conferences (PMC). Law, et.al, 20141 demonstrated a statistically significant association between weekly average CO2 levels on ISS and self-reported headaches over the reporting period from March 14, 2001 to May 31, 2012. The purpose of this analysis is to describe the evaluation of a possible association between visual changes and CO2 levels on ISS and to discuss challenges in developing an appropriate analysis plan. METHODS & PRELIMINARY RESULTS: A first analysis was conducted following the same study design as the published work on CO2 and self-reported headaches1; substituting self-reported changes in visual acuity in place of self-reported headaches. The analysis demonstrated no statistically significant association between visual impairment characterized by vision symptoms self-reported during PMCs and ISS average CO2 levels over ISS missions. Closer review of the PMC records showed that vision outcomes are not well-documented in terms of clinical severity, timing of onset, or timing of resolution, perhaps due to the incipient nature of vision changes. Vision has been monitored in ISS crewmembers, pre- and post-flight, using standard optometry evaluations. In-flight visual assessments were limited early in the ISS program, primarily consisting of self-perceived changes reported by crewmembers. Recently, on-orbit capabilities have greatly improved. Vision data ranges from self-reported post-flight changes in visual acuity, pre- to postflight changes identified during fundoscopic examination, and in-flight progression measured by advanced on-orbit clinical imaging capabilities at predetermined testing intervals. In contrast, CO2 data are recorded in a continuous stream over time; however, for the initial analysis this data was categorized into weekly averages.

Mendez, C. M.↗

Self-Similar Compressible Free Vortices

Lie group methods are used to find both exact and numerical similarity solutions for compressible perturbations to all incompressible, two-dimensional, axisymmetric vortex reference flow. The reference flow vorticity satisfies an eigenvalue problem for which the solutions are a set of two-dimensional, self-similar, incompressible vortices. These solutions are augmented by deriving a conserved quantity for each eigenvalue, and identifying a Lie group which leaves the reference flow equations invariant. The partial differential equations governing the compressible perturbations to these reference flows are also invariant under the action of the same group. The similarity variables found with this group are used to determine the decay rates of the velocities and thermodynamic variables in the self-similar flows, and to reduce the governing partial differential equations to a set of ordinary differential equations. The ODE's are solved analytically and numerically for a Taylor vortex reference flow, and numerically for an Oseen vortex reference flow. The solutions are used to examine the dependencies of the temperature, density, entropy, dissipation and radial velocity on the Prandtl number. Also, experimental data on compressible free vortex flow are compared to the analytical results, the evolution of vortices from initial states which are not self-similar is discussed, and the energy transfer in a slightly-compressible vortex is considered.

vonEllenrieder, Karl↗

Extracting spinon self-energies from two-dimensional coherent spectroscopy

Two-dimensional coherent spectroscopy (2DCS) is a nonlinear spectroscopy technique capable of identifying whether apparent continua in linear response are made out of multiplets of sharp deconfined quasiparticles. This makes it a potent tool for experimental identification of fractionalized phases. Previous discussions have focused on limits where the quasiparticles in question are infinitely long lived. In this paper we discuss 2DCS in the regime where the fractionalized quasiparticles can themselves decay. We introduce a powerful path-integral-based approach, whereby the computation of nonlinear susceptibilities reduces to an efficient exercise in diagrammatic perturbation theory. Here, we apply this method to compute the 2DCS response of the one-dimensional transverse field Ising model, in the presence of integrability-breaking perturbations. We discuss aspects of the self-energy of the fractionalized quasiparticles that may be extracted via 2DCS, such as the momentum-dependent decay rate.

1-dimensional spin chains↗