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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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All sourcesNASA NTRSDOE OSTI
NASA NTRS2016

Wavefront-Error Performance Characterization for the James Webb Space Telescope (JWST) Integrated Science Instrument Module (ISIM) Science Instruments

The science instruments (SIs) comprising the James Webb Space Telescope (JWST) Integrated Science Instrument Module (ISIM) were tested in three cryogenic-vacuum test campaigns in the NASA Goddard Space Flight Center (GSFC)'s Space Environment Simulator (SES). In this paper, we describe the results of optical wavefront-error performance characterization of the SIs. The wavefront error is determined using image-based wavefront sensing (also known as phase retrieval), and the primary data used by this process are focus sweeps, a series of images recorded by the instrument under test in its as-used configuration, in which the focal plane is systematically changed from one image to the next. High-precision determination of the wavefront error also requires several sources of secondary data, including 1) spectrum, apodization, and wavefront-error characterization of the optical ground-support equipment (OGSE) illumination module, called the OTE Simulator (OSIM), 2) plate scale measurements made using a Pseudo-Nonredundant Mask (PNRM), and 3) pupil geometry predictions as a function of SI and field point, which are complicated because of a tricontagon-shaped outer perimeter and small holes that appear in the exit pupil due to the way that different light sources are injected into the optical path by the OGSE. One set of wavefront-error tests, for the coronagraphic channel of the Near-Infrared Camera (NIRCam) Longwave instruments, was performed using data from transverse translation diversity sweeps instead of focus sweeps, in which a sub-aperture is translated andor rotated across the exit pupil of the system.Several optical-performance requirements that were verified during this ISIM-level testing are levied on the uncertainties of various wavefront-error-related quantities rather than on the wavefront errors themselves. This paper also describes the methodology, based on Monte Carlo simulations of the wavefront-sensing analysis of focus-sweep data, used to establish the uncertainties of the wavefront error maps.

wavefront error↗
NASA NTRS2016

Wavefront-Error Performance Characterization for the James Webb Space Telescope (JWST) Integrated Science Instrument Module (ISIM) Science Instruments

The science instruments (SIs) comprising the James Webb Space Telescope (JWST) Integrated Science Instrument Module (ISIM) were tested in three cryogenic-vacuum test campaigns in the NASA Goddard Space Flight Center (GSFC)'s Space Environment Simulator (SES) test chamber. In this paper, we describe the results of optical wavefront-error performance characterization of the SIs. The wavefront error is determined using image-based wavefront sensing, and the primary data used by this process are focus sweeps, a series of images recorded by the instrument under test in its as-used configuration, in which the focal plane is systematically changed from one image to the next. High-precision determination of the wavefront error also requires several sources of secondary data, including 1) spectrum, apodization, and wavefront-error characterization of the optical ground-support equipment (OGSE) illumination module, called the OTE Simulator (OSIM), 2) F-number and pupil-distortion measurements made using a pseudo-nonredundant mask (PNRM), and 3) pupil geometry predictions as a function of SI and field point, which are complicated because of a tricontagon-shaped outer perimeter and small holes that appear in the exit pupil due to the way that different light sources are injected into the optical path by the OGSE. One set of wavefront-error tests, for the coronagraphic channel of the Near-Infrared Camera (NIRCam) Longwave instruments, was performed using data from transverse translation diversity sweeps instead of focus sweeps, in which a sub-aperture is translated and/or rotated across the exit pupil of the system. Several optical-performance requirements that were verified during this ISIM-level testing are levied on the uncertainties of various wavefront-error-related quantities rather than on the wavefront errors themselves. This paper also describes the methodology, based on Monte Carlo simulations of the wavefront-sensing analysis of focus-sweep data, used to establish the uncertainties of the wavefront-error maps.

image analysis↗
DOE OSTI2026

Data-based filtered dissipation rate modelling for multi-modal turbulent combustion: evaluating a priori model generalizability

Manifold-based models offer a computationally efficient alternative to directly transporting the thermochemical state in computational simulations of turbulent reacting flows, projecting the high-dimensional thermochemical state-space onto a low-dimensional manifold. Recent efforts have yielded a manifold-based model applicable to multi-modal combustion, enabling reconstruction of the thermochemical state from solutions to two-dimensional manifold equations in mixture fraction and generalized progress variable that are parameterised by three scalar dissipation rates. In coarse-grained simulations such as Large Eddy Simulation (LES), closure of the multi-modal manifold equations and subfilter variances/covariance requires closure of three filtered scalar dissipation rates. Here, the present work adopts a data-based approach, providing closure for the three filtered scalar dissipation rates via deep neural networks (DNNs). High-fidelity datasets corresponding to an autoigniting n-dodecane jet flame and a bluff body swirl-stabilized confined lifted spray flame of two aviation fuels (Jet-A and C1) with different ignition propensities are leveraged to generate training data that spans a diverse range of thermodynamic conditions and combustion modes, including low- and high-temperature ignition regimes in addition to premixed and nonpremixed behaviour. A final DNN model is trained to enforce inherent physical constraints by learning nonlinear functional transformations of the three filtered scalar dissipation rates. The generalizability of this constrained DNN model is demonstrated a priori via conditional statistics evaluated on the lifted spray flame with C1–a configuration that had not been included in the training data. Excellent DNN agreement with conditional DNS statistics is observed, and integrated gradients are computed to identify the most sensitive input variables. The similarity of the marginal PDFs of the most informative input variables and outputs across configurations are quantified via the Wasserstein metric, demonstrating that data-based models may successfully generalize to unseen parametric conditions so long as the most informative input variables share similar distributions across training and testing datasets.

Data-based modelling↗
NASA NTRS2004

PARAGON: A Systematic, Integrated Approach to Aerosol Observation and Modeling

Aerosols are generated and transformed by myriad processes operating across many spatial and temporal scales. Evaluation of climate models and their sensitivity to changes, such as in greenhouse gas abundances, requires quantifying natural and anthropogenic aerosol forcings and accounting for other critical factors, such as cloud feedbacks. High accuracy is required to provide sufficient sensitivity to perturbations, separate anthropogenic from natural influences, and develop confidence in inputs used to support policy decisions. Although many relevant data sources exist, the aerosol research community does not currently have the means to combine these diverse inputs into an integrated data set for maximum scientific benefit. Bridging observational gaps, adapting to evolving measurements, and establishing rigorous protocols for evaluating models are necessary, while simultaneously maintaining consistent, well understood accuracies. The Progressive Aerosol Retrieval and Assimilation Global Observing Network (PARAGON) concept represents a systematic, integrated approach to global aerosol Characterization, bringing together modern measurement and modeling techniques, geospatial statistics methodologies, and high-performance information technologies to provide the machinery necessary for achieving a comprehensive understanding of how aerosol physical, chemical, and radiative processes impact the Earth system. We outline a framework for integrating and interpreting observations and models and establishing an accurate, consistent and cohesive long-term data record.

PARAGON↗
NASA NTRS1983

Attenuation and depolarization of low angle and site diversity slant paths

This paper reviews some experimental data collected over a three year period at Blacksburg, VA. Attenuation and crosspolarization were measured on two 10.7 degree elevation angle paths to the SIRIO satellite, with a baseline separation between the two receiving sites of 7 km. Results for attenuation and crosspolarization at the two sites are presented, together with some limited data for joint performance of the two sites when used in a diversity mode.

Pratt, T.↗
DOE OSTI2024

Understanding electric vehicle ownership using data fusion and spatial modeling

The global shift toward electric vehicles (EVs) for climate sustainability lacks comprehensive insights into the impact of the built environment on EV ownership, especially in varying spatial contexts. This study, focusing on New York State, integrates data fusion techniques across diverse datasets to examine the influence of socioeconomic and built environmental factors on EV ownership. The utilization of spatial regression models reveals consistent coefficient values, highlighting the robustness of the results, with the Spatial Lag model better at capturing spatial autocorrelation. Further, results underscore the significance of charging stations within a 10-mile radius, indicative of a preference for convenient charging options influencing EV ownership decisions. Factors like higher education levels, lower rental populations, and concentrations of older population align with increased EV ownership. Utilizing publicly available data offers a more accessible avenue for understanding EV ownership across regions, complementing traditional survey approaches.

33 ADVANCED PROPULSION SYSTEMS↗
DOE OSTI2020

Scaling carbon fluxes from eddy covariance sites to globe: synthesis and evaluation of the FLUXCOM approach

FLUXNET comprises globally distributed eddy-covariance-based estimates of carbon fluxes between the biosphere and the atmosphere. Since eddy covariance flux towers have a relatively small footprint and are distributed unevenly across the world, upscaling the observations is necessary to obtain global-scale estimates of biosphere–atmosphere exchange. Based on cross-consistency checks with atmospheric inversions, sun-induced fluorescence (SIF) and dynamic global vegetation models (DGVMs), here we provide a systematic assessment of the latest upscaling efforts for gross primary production (GPP) and net ecosystem exchange (NEE) of the FLUXCOM initiative, where different machine learning methods, forcing data sets and sets of predictor variables were employed. Spatial patterns of mean GPP are consistent across FLUXCOM and DGVM ensembles (R 2 >0.94 at 1° spatial resolution) while the majority of DGVMs show, for 70 % of the land surface, values outside the FLUXCOM range. Global mean GPP magnitudes for 2008–2010 from FLUXCOM members vary within 106 and 130 PgC yr -1 with the largest uncertainty in the tropics. Seasonal variations in independent SIF estimates agree better with FLUXCOM GPP (mean global pixel-wise R 2 ~0.75) than with GPP from DGVMs (mean global pixel-wise R 2 ~0.6). Seasonal variations in FLUXCOM NEE show good consistency with atmospheric inversion-based net land carbon fluxes, particularly for temperate and boreal regions (R 2 >0.92). Interannual variability of global NEE in FLUXCOM is underestimated compared to inversions and DGVMs. The FLUXCOM version which also uses meteorological inputs shows a strong co-variation in interannual patterns with inversions (R 2 =0.87 for 2001–2010). Mean regional NEE from FLUXCOM shows larger uptake than inversion and DGVM-based estimates, particularly in the tropics with discrepancies of up to several hundred grammes of carbon per square metre per year. These discrepancies can only partly be reconciled by carbon loss pathways that are implicit in inversions but not captured by the flux tower measurements such as carbon emissions from fires and water bodies. We hypothesize that a combination of systematic biases in the underlying eddy covariance data, in particular in tall tropical forests, and a lack of site history effects on NEE in FLUXCOM are likely responsible for the too strong tropical carbon sink estimated by FLUXCOM. Furthermore, as FLUXCOM does not account for CO 2 fertilization effects, carbon flux trends are not realistic. Overall, current FLUXCOM estimates of mean annual and seasonal cycles of GPP as well as seasonal NEE variations provide useful constraints of global carbon cycling, while interannual variability patterns from FLUXCOM are valuable but require cautious interpretation. Exploring the diversity of Earth observation data and of machine learning concepts along with improved quality and quantity of flux tower measurements will facilitate further improvements of the FLUXCOM approach overall.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

A Statistical Framework for Evaluating Rain Microphysics in Model Simulations and Disdrometer Observations

Abstract Statistical analyses of a large disdrometer data set and a diverse set of model simulations for convection using the Regional Atmospheric Modeling System were conducted, with the mutual goal of providing insights into precipitation formation and microphysical processes. We demonstrate that a two‐moment bulk microphysical model successfully captures the dominant observed modes of variability in rainfall related to rainfall intensity and raindrop size distributions. The model reproduced the general distribution of observed precipitation groups (PGs) derived from Principal Component Analysis. The multi‐variable analysis also uncovered some shortcomings in the model as well as limitations of the disdrometer data. The model solutions were constrained in their predicted drop size distributions (DSDs) due to the fixed DSD parameters assumed in a two‐moment microphysics scheme. A case study from the Mid‐latitude Continental Clouds and Convection Experiment field project demonstrated how model results can be used to contextualize the disdrometer observations which are limited in sample size, spatial coherence, and detection of small drops and low drop concentrations. The case study also showed that the spatial patterns of the statistically derived PGs revealed by the model are consistent with the hypothesized microphysical processes that determine surface rain DSDs. This work demonstrates how leveraging the strengths of observations and models together can improve our understanding and representation of rain microphysical processes.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2019

Evolution of All-Atom Protein Force Fields to Improve Local and Global Properties

Experimental studies on intrinsically disordered and unfolded proteins have shown that in isolation they typically have low populations of secondary structure and exhibit distance scalings suggesting that they are at near-theta-solvent conditions. Until recently, however, all-atom force fields failed to reproduce these fundamental properties of intrinsically disordered proteins (IDPs). Recent improvements by refining against ensemble-averaged experimental observables for polypeptides in aqueous solution have addressed deficiencies including secondary structure bias, global conformational properties, and thermodynamic parameters of biophysical reactions such as folding and collapse. To date, studies utilizing these improved all-atom force fields have mostly been limited to a small set of unfolded or disordered proteins. Here, we present data generated for a diverse library of unfolded or disordered proteins using three progressively improved generations of Amber03 force fields, and we explore how global and local properties are affected by each successive change in the force field. We find that the most recent force field refinements significantly improve the agreement of the global properties such as radii of gyration and end-to-end distances with experimental estimates. However, these global properties are largely independent of the local secondary structure propensity. This result stresses the need to validate force fields with reference to a combination of experimental data providing information about both local and global structure formation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2020

Evidence for Multiple Diagenetic Episodes in Ancient Fluvial‐Lacustrine Sedimentary Rocks in Gale Crater, Mars

The Curiosity rover's exploration of rocks and soils in Gale crater has provided diverse geochemical and mineralogical data sets, underscoring the complex geological history of the region. We report the crystalline, clay mineral, and amorphous phase distributions of four Gale crater rocks from an 80‐m stratigraphic interval. The mineralogy of the four samples is strongly influenced by aqueous alteration processes, including variations in water chemistries, redox, pH, and temperature. Localized hydrothermal events are evidenced by gray hematite and maturation of amorphous SiO 2 to opal‐CT. Low‐temperature diagenetic events are associated with fluctuating lake levels, evaporative events, and ground water infiltration. Among all mudstones analyzed in Gale crater, the diversity in diagenetic processes is primarily captured by the mineralogy and X‐ray amorphous chemistry of the drilled rocks. Variations indicate a transition from magnetite to hematite and an increase in matrix‐associated sulfates suggesting intensifying influence from oxic, diagenetic fluids up section. Furthermore, diagenetic fluid pathways are shown to be strongly affected by unconformities and sedimentary transitions, as evidenced by the intensity of alteration inferred from the mineralogy of sediments sampled adjacent to stratigraphic contacts.

C N Achilles↗
DOE OSTI2025

Regional-scale soil carbon predictions can be enhanced by transferring global-scale soil–environment relationships

Accurate modelling and mapping soil organic carbon are crucial for supporting soil health restoration and climate change mitigation at both regional and global scales. However, regional soil predictions often suffer from data scarcity and high prediction uncertainty. Utilizing a pre-trained global-to-regional soil carbon predictive model can be a potential solution to address this challenge. Despite its promise, how to construct and apply the global-scale model to enhance regional-scale soil carbon mapping remains largely unexplored. Here, we propose the Global Soil Carbon Pre-trained Model (GSoilCPM), a deep-learning-based domain adaptative model, to enhance regional-scale soil carbon predictions. Based on large amount of environmental covariate data and 106,167 soil samples across the globe, we verify our hypothesis of the effectiveness of this 'global-to-regional' modelling strategy. The pre-trained model can be then transferred and fine-tuned to bridge the regional- and global-scale soil–environment relationships. We applied and validated this modelling strategy in four regional-scale study areas, three in the Northern Hemisphere and one in the Southern Hemisphere, each with distinct environmental background. Compared to traditional modelling approaches as a baseline, four case studies all demonstrated significant improvement in prediction accuracy across diverse environments and varying data availabilities. The average percentage improvement across all regions is 10.93% (absolute values decreased by 1.20 g kg−1 averagely) in MAE and 29.04% (absolute values increased by 0.10 averagely) in CCC. The applicability and future horizons of using GSoilCPM were further discussed. We further reveal that regions with fewer soil samples or lower baseline accuracy benefit more from the pre-trained global model. Our findings highlight the advantages of leveraging the generalized knowledge from global models to enhance specifically localized soil modelling, positioning a potential paradigm shift in digital soil mapping, and far-reaching implications for soil monitoring and land management.

Deep learning↗
DOE OSTI2023

Defect graph neural networks for materials discovery in high-temperature clean-energy applications

We present a graph neural network approach that fully automates the prediction of defect formation enthalpies for any crystallographic site from the ideal crystal structure, without the need to create defected atomic structure models as input. Here we used density functional theory reference data for vacancy defects in oxides, to train a defect graph neural network (dGNN) model that replaces the density functional theory supercell relaxations otherwise required for each symmetrically unique crystal site. Interfaced with thermodynamic calculations of reduction entropies and associated free energies, the dGNN model is applied to the screening of oxides in the Materials Project database, connecting the zero-kelvin defect enthalpies to high-temperature process conditions relevant for solar thermochemical hydrogen production and other energy applications. The dGNN approach is applicable to arbitrary structures with an accuracy limited principally by the amount and diversity of the training data, and it is generalizable to other defect types and advanced graph convolution architectures. In conclusion, it will help to tackle future materials discovery problems in clean energy and beyond.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

The Colorado East River Community Observatory Data Collection

Abstract The U.S. Department of Energy's (DOE) Colorado East River Community Observatory (ER) in the Upper Colorado River Basin was established in 2015 as a representative mountainous, snow‐dominated watershed to study hydrobiogeochemical responses to hydrological perturbations in headwater systems. The ER is characterized by steep elevation, geologic, hydrologic and vegetation gradients along floodplain, montane, subalpine, and alpine life zones, which makes it an ideal location for researchers to understand how different mountain subsystems contribute to overall watershed behaviour. The ER has both long‐term and spatially‐extensive observations and experimental campaigns carried out by the Watershed Function Scientific Focus Area (SFA), led by Lawrence Berkeley National Laboratory, and researchers from over 30 organizations who conduct cross‐disciplinary process‐based investigations and modelling of watershed behaviour. The heterogeneous data generated at the ER include hydrological, genomic, biogeochemical, climate, vegetation, geological, and remote sensing data, which combined with model inputs and outputs comprise a collection of datasets and value‐added products within a mountainous watershed that span multiple spatiotemporal scales, compartments, and life zones. Within 5 years of collection, these datasets have revealed insights into numerous aspects of watershed function such as factors influencing snow accumulation and melt timing, water balance partitioning, and impacts of floodplain biogeochemistry and hillslope ecohydrology on riverine geochemical exports. Data generated by the SFA are managed and curated through its Data Management Framework. The SFA has an open data policy, and over 70 ER datasets are publicly available through relevant data repositories. A public interactive map of data collection sites run by the SFA is available to inform the broader community about SFA field activities. Here, we describe the ER and the SFA measurement network, present the public data collection generated by the SFA and partner institutions, and highlight the value of collecting multidisciplinary multiscale measurements in representative catchment observatories.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRSDate not supplied

Informing Wildfire Needs: The Expanded User Interface of NASA's Fire Information for Resource Management System (Firms)

As the global community continues to experience, and respond to, living in a changing environment, access to tools, technologies, and timely data utilized by an increasingly diverse set of stakeholders is increasing. This year, 2023, has thus far seen an unprecedented number of extreme events, increasingly driven by changes in the climate and a strong 2023 ENSO pattern. In Canada, a record number of wildfires, and associated weather events, evacuations, and infrastructure and habitat destruction has taken place, and is ongoing. Large swaths of Greece have experienced similar wildfire destruction. Most recently, Maui has experienced destructive wildfires, and early 2023 saw massive wildfires in Chile. NASA's Fire Information for Resource Management System, or FIRMS, has a fifteen-year history of providing timely and comprehensive data and information on wildfires to stakeholders. FIRMS was initially developed in 2007 by the University of Maryland, with funds from NASA's Applied Sciences Program and the United Nations Food and Agriculture Organization (UN FAO), to provide near real-time active fire Locations to natural resource managers that faced challenges obtaining timely satellite-derived fire information. FIRMS has consistently evolved to address the needs of stakeholders Living in a changing environment; in 2012 it transitioned to NASA LANCE and in 2021 through a partnership between NASA and the US Forest Service, an updated version of FIRMS was released for the US and Canada. As NASA and other federal agencies continue to accelerate Open Science through integrated efforts such as the Year of Open Science, the provision of readily discoverable, findable, accessible, interoperable, reusable data represents a major focus to facilitate equitable outcomes. FIRMS supports this acceleration in Open Science by continuing to provision data and information for its traditional user base, while addressing the novel user needs of an increasingly diverse set of stakeholders seeking robust, reliable, transparently generated data and information. Increasingly, FIRMS is utilized by citizen scientists and individuals directly affected by wildfires - through evacuations, risks to structures/homes, poor air quality. etc. FIRMS has also been Leveraged to detect and assess the impacts resulting from ongoing conflicts. This further highlights the multi-faceted impacts of wildfires and other events. In the Fall of 2023, FIRMS will release an expanded User Interface (UI). This interface captures and reflects the needs of, and input from, a multitude of users. These users range from federal agency representatives to non-government organizations to the private sector to citizen science entities. To respond to this expansive and diverse user need base, the updated FIRMS UI will capture a range of features to support those beginning to explore the range of data and tools available to inform wildfire awareness and knowledge. These users are supported through a Basic Mode interface, furnishing access to a light set of functionalities that provision straight-forward, readily usable information and data, and ingestible knowledge. The Advanced Mode interface supports those stakeholder groups already proficient in navigating FIRMS. These stakeholders, representing fire managers and others, perform active fire management and tactical wildfire response activities. For these stakeholders, additional datasets have been included which require in-depth knowledge of both the utility as well as the caveats of such datasets. Additional functionalities have also been embedded to aid specific user queries. The expanded UI will introduce a new Experimental Mode. The focus of this UI will be to support the provision of emerging and innovative datasets that are in development for review and comment by the user community Examples include post-fire products generated by NASA's Earth Information System (EIS) Fire. This presentation will provide an overview of the expanded FIRMS UI. We will discuss how this UI is designed to be scalable and support the unique needs of an expanding and diverse user base. We will highlight key features, elements, and datasets, and describe how user needs have informed and guided the design of the UI. We will also share recent use cases to convey, and increase awareness, among conference participants. As the global community faces more extreme wildfires, due to climate variability and change, there is an increased need for reliable data to inform, manage, and mitigate the impacts of these events. Through this work, NASA FIRMS is striving to level the playing field, by making information accessible to all; from policy makers to the private sector to historically marginalized communities. In doing so, NASA is promoting the all-hands-on-deck response needed to minimize the impacts of wildfires and harness the strengths of open science to address the greatest environmental challenge faced.

Jenny Hewson↗
DOE OSTI2025

Similarity Metric for Data Optimization and Efficient Training of Reactive Machine Learning Force Fields for Hydrocarbon Radiolysis

Radiolysis is a common approach to sterilize polymers, chemically modify them for upcycling, and accelerate their decomposition for recycling purposes. Reactive molecular dynamics (MD) simulations provide a powerful tool to generate atomic-level trajectories of the reactive processes and quantify radiolytic chemical degradation pathways. For this, machine learning (ML) surrogate models for reactive force fields with quantum mechanical accuracy are now widely used, which require ML training data sets that can provide information on atomic environments for target chemical systems. However, radiolysis chemistry can be highly complex and diverse, which poses significant challenges for generating training data to parametrize ML models. In this regard, we developed a method for optimizing the training data set using a cosine similarity metric to help guide training set selection for radiolysis of polyethylene, a model hydrocarbon polymer, as well as to enhance the transferability of our reactive ML force field (MLFF) to a variety of molecular and polymeric systems. Our approach performs atom-by-atom comparisons between local atomic environments to pinpoint important data points associated with rare and localized events, such as radiolysis damage within structures. We apply this approach to train the Chebyshev Interaction Model for Efficient Simulation (ChIMES) MLFF model, which expresses the atomic interaction potentials in terms of linear combinations of many-body Chebyshev polynomials. We first show that our method can reduce our training set size by ∼70% while improving overall accuracy compared to more standard MD model fitting approaches. We then validate our optimum model against diverse hydrocarbon simulation data, including simple alkanes and systems with unsaturated carbon bonds, over a wide range of thermodynamic conditions. Finally, we use our ChIMES model to perform MD simulations of radiolytic damage with large-scale systems that help avoid system size effects. Overall, our approach yields an MD force field that retains most of the accuracy of the underlying quantum method while yielding many orders of improvement in computational efficiency. In conclusion, our efforts will have impact on future hydrocarbon polymer radiolysis studies, where the chemical details of the polymer–radiation interactions can have a strong effect on the resulting products observed in experiments.

Hydrocarbons↗
DOE OSTI2026

Untargeted, tandem mass spectrometry (LC/MS-MS) metaproteomes from soil samples in control and warming plots in Blodgett Forest, CA (2014-2021)

The pathways of carbon transport and loss through and from soils—soil organic matter (SOM) depolymerization to dissolved organic carbon and mineralization to carbon dioxide (CO2)—are fundamentally driven by microbial activity, which is strongly regulated by environmental conditions. As part of Lawrence Berkeley National Laboratory (LBNL) Terrestrial Ecosystem Science (TES) Belowground Biogeochemistry Science Focus Area (SFA), we have established a novel whole-soil long-term warming experiment at the University of California (UC) Blodgett Forest Research Station (Sierra Nevada) in 2014, where we study the role of biogeochemical, microbial and geochemical process interactions in SOM decomposition and stabilization. This package contains soil metaproteomics data in the context of site specific metagenomes from soil depth profiles in three paired control and warming plots from a temperate mixed forest in Northern California. Each paired plot had been subjected to experimental warming since June 2014 to simulate a predicted climate change scenario for northern California. These metaproteomes were collected in 2018 after 4.5 years of warming from five depth intervals (0-10 cm, 10-30 cm, 30-45 cm, 45-60 cm, 60-80 cm). For protein identification, the collected spectra were searched following a target-decoy search strategy against a database of metagenome predicted proteins (covering 96 samples from 2014 to 2021) representing the complete sequence diversity at the site. Data was searched with mass spectrometry database search tool (MS-GF+) using Pacific Northwest National Laboratory (PNNL)'s Data Management System (DMS) Processing pipeline. The metagenomes are published as part of another data package. Raw metaproteomic data and the data products from MS-GF+ are deposited in the Mass Spectrometry Interactive Virtual Environment (MassIVE) database under accession no. MSV000097826. Here we present a dataset that includes spectral counts for the detected proteins across samples (EMSL50964_BrodieAllMAGs_Globals_SC.txt), the sequences of the detected proteins, and sample metadata file that contains site information for the soil metaproteome samples.

Belowground Biogeochemistry Science Focus Area↗
DOE OSTI2024

A comprehensive guide to CAN IDS data and introduction of the ROAD dataset

Although ubiquitous in modern vehicles, Controller Area Networks (CANs) lack basic security properties and are easily exploitable. A rapidly growing field of CAN security research has emerged that seeks to detect intrusions or anomalies on CANs. Producing vehicular CAN data with a variety of intrusions is a difficult task for most researchers as it requires expensive assets and deep expertise. To illuminate this task, we introduce the first comprehensive guide to the existing open CAN intrusion detection system (IDS) datasets. We categorize attacks on CANs including fabrication (adding frames, e.g., flooding or targeting and ID), suspension (removing an ID’s frames), and masquerade attacks (spoofed frames sent in lieu of suspended ones). We provide a quality analysis of each dataset; an enumeration of each datasets’ attacks, benefits, and drawbacks; categorization as real vs. simulated CAN data and real vs. simulated attacks; whether the data is raw CAN data or signal-translated; number of vehicles/CANs; quantity in terms of time; and finally a suggested use case of each dataset. State-of-the-art public CAN IDS datasets are limited to real fabrication (simple message injection) attacks and simulated attacks often in synthetic data, lacking fidelity. In general, the physical effects of attacks on the vehicle are not verified in the available datasets. Only one dataset provides signal-translated data but is missing a corresponding “raw” binary version. This issue pigeon-holes CAN IDS research into testing on limited and often inappropriate data (usually with attacks that are too easily detectable to truly test the method). The scarcity of appropriate data has stymied comparability and reproducibility of results for researchers. As our primary contribution, we present the Real ORNL Automotive Dynamometer (ROAD) CAN IDS dataset, consisting of over 3.5 hours of one vehicle’s CAN data. ROAD contains ambient data recorded during a diverse set of activities, and attacks of increasing stealth with multiple variants and instances of real (i.e. non-simulated) fuzzing, fabrication, unique advanced attacks, and simulated masquerade attacks. To facilitate a benchmark for CAN IDS methods that require signal-translated inputs, we also provide the signal time series format for many of the CAN captures. Our contributions aim to facilitate appropriate benchmarking and needed comparability in the CAN IDS research field.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2018

Heparan sulfate in pancreatic β-cells contributes to normal glucose homeostasis by regulating insulin secretion

Highlights: • We examined the roles of heparan sulfate (HS) in pancreatic β-cells. • Inhibition of HS synthesis impaired a broad range of β-cell functions. • HS in β-cells contributed to normal insulin secretion and glucose homeostasis. Heparan sulfate (HS), a linear polysaccharide, is involved in diverse biological functions of various tissues. HS is expressed in pancreatic β-cells and may be involved in β-cell functions. However, the importance of HS for β-cell function remains unknown. Here, we generated mice with β-cell-specific deletion of Ext1 (βExt1CKO), which encodes an enzyme essential for HS synthesis, to investigate the detailed roles of HS in β-cell function. βExt1CKO mice decreased body weights compared with control mice, despite increased food intake. Additionally, βExt1CKO mice showed impaired glucose tolerance associated with decreased insulin secretion upon glucose challenge. Glucose-induced insulin secretion (GIIS) from isolated βExt1CKO islets was also significantly reduced, highlighting the contribution of HS to insulin secretion and glucose homeostasis. The gene expression essential for GIIS was decreased in βExt1CKO islets. Pdx1 and MafA were downregulated in βExt1CKO islets, indicating that HS promoted β-cell development and maturation. BrdU- or Ki67-positive β-cells were reduced in βExt1CKO pancreatic sections, suggesting the involvement of HS in the proliferation of β-cells. Moreover, insufficient vascularization in βExt1CKO islets may contribute to central distribution of α-cells. These data demonstrate HS plays diverse roles in β-cells, and that loss of HS leads to insufficient insulin secretion and dysregulation of glucose homeostasis.

60 APPLIED LIFE SCIENCES↗