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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 559 records · Page 31
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

BioXTAS RAW 2 : new developments for a free open-source program for small-angle scattering data reduction and analysis

BioXTAS RAW is a free open-source program for reduction, analysis and modelling of biological small-angle scattering data. Here, the new developments in RAW version 2 are described. These include improved data reduction using pyFAI ; updated automated Guinier fitting and D max finding algorithms; automated series ( e.g. size-exclusion chromatography coupled small-angle X-ray scattering or SEC-SAXS) buffer- and sample-region finding algorithms; linear and integral baseline correction for series; deconvolution of series data using regularized alternating least squares ( REGALS ); creation of electron-density reconstructions using electron density via solution scattering ( DENSS ); a comparison window showing residuals, ratios and statistical comparisons between profiles; and generation of PDF reports with summary plots and tables for all analysis. Furthermore, there is now a RAW API, which can be used without the graphical user interface (GUI), providing full access to all of the functionality found in the GUI. In addition to these new capabilities, RAW has undergone significant technical updates, such as adding Python 3 compatibility, and has entirely new documentation available both online and in the program.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Economic Storage Size Optimization for Electric Vehicle Extreme-Fast Charging Stations

En-route charging infrastructure for electric vehicles is critical to support transportation needs. These charging stations are likely to have high loads and especially sharp peak loads given fast charging capabilities needed to meet transportation schedules. In order to reduce both strain on distribution grid infrastructure and charging station operational costs, many stations are likely to employ behind the meter storage. This paper demonstrates a behind the meter storage sizing optimization that employs an open-source agent-based vehicle behavior model (BEAM) to determine the best sizing across many scenarios. This optimization and analysis is novel in that it examines how storage size impacts not only charging station cost and peak load, but also vehicle queue times. The optimization is also applied across a wide analysis region with sufficient diversity and numbers to provide novel statistical analysis of optimal sizes.

Aka, Julius↗
DOE OSTI2025

Identifying Adversarial Cyber-Activity in Operational Technology Environments Using Bayesian Networks

Critical infrastructure and other operational technology (OT) environments face increasing cybersecurity risks from adversarial behavior. This paper describes the development of a risk model using a Bayesian network to enhance the comprehension of observable cyber events caused by malicious activity in OT environments. The core of the Bayesian network is a process model that describes the stages of adversary behavior. The remainder of the model is based on the MITRE ATT&CK® for Industrial Control Systems (ICS) taxonomy, which includes tactics and techniques that may be used by the adversary. The observables provide evidence for adversary behavior through the intermediary technique and tactic nodes. One challenge in constructing this model is a lack of open-source data from cyber-attacks on OT systems. This paper discusses learning from limited data, the elicitation of expert opinion to construct the conditional probability tables when data is scarce, and the refinement of the most difficult conditional probabilities tables using several forms of sensitivity analyses. Finally, the Bayesian network is demonstrated using two historical case studies: the DarkSide ransomware attack on the Colonial Pipeline and the destructive cyberattack targeting the ThyssenKrupp blast furnace. Index Terms—Cybersecurity, industrial control systems, operational technology

97 - MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Evaluation of GlassNet for physics-informed machine learning of glass stability and glass-forming ability

Glassy materials form the basis of many modern applications, including nuclear waste immobilization, touch-screen displays, and optical fibers, and also hold great potential for future medical and environmental applications. However, their structural complexity and large composition space make design and optimization challenging for certain applications. Of particular importance for glass processing and design is an estimate of a given composition's glass-forming ability (GFA). However, there remain many open questions regarding the underlying physical mechanisms of glass formation, especially in oxide glasses. It is apparent that a proxy for GFA would be highly useful in glass processing and design, but identifying such a surrogate property has proven itself to be difficult. While glass stability (GS) parameters have historically been used as a GFA surrogate, recent research has demonstrated that most of these parameters are not accurate predictors of the GFA of oxide glasses. Here, in this work, we explore the application of an open-source pre-trained neural network model, GlassNet, that can predict the characteristic temperatures necessary to compute GS with reasonable performance and assess the feasibility of using these physics-informed machine learning (PIML)-predicted GS parameters to estimate GFA. In doing so, we track the uncertainties at each step of the computation—from the original ML prediction errors to the compounding of errors during GS estimation, and finally to the final estimation of GFA. While GlassNet exhibits reasonable accuracy on all individual properties, we observe a large compounding of error in the combination of these individual predictions for the PIML prediction of GS, finding that random forest models offer similar accuracy to GlassNet. We also break down the performance of GlassNet on different glass families and find that the error in GS prediction is correlated with the error in crystallization peak temperature prediction. Lastly, we utilize this finding to assess the relationship between top-performing GS parameters and GFA for two ternary glass systems: sodium borosilicate and sodium iron phosphate glasses. We conclude that to obtain true ML predictive capability of GFA, significantly more data needs to be collected.

36 MATERIALS SCIENCE↗
DOE OSTI2021

WaterTAP v1.0.0

WaterTAP is a new open source library of water-specific models built on the IDAES Integrated Platform to support the design and optimization of integrated water treatment systems, improve existing systems and enable the analysis of new designs incorporating emerging technologies. WaterTAP enables advanced modeling and optimization for: conceptual and multiscale design, dynamics and model predictive control of water systems and networks.

Beattie, KeithS↗
DOE OSTI2025

bayesian_tensor_regression

We plan to release the code used to perform the experiment described in our upcoming publication, entitled “Bayesian Tensor Modeling for Distribution-on-Distribution Regression.” This code a Bayesian regression model with a multi-way Dirichlet prior to tensor input distributions. All code to be released implements a new model that is intended for open-source publication.

Murph, Alexander C. [Los Alamos National Lab]↗
DOE OSTI2026

MATEY

Scalable open-source codebase for developing spatiotemporal foundation models for multiscale multiphysics systems

Zhang, Pei [Oak Ridge National Laboratory] (000000↗
DOE OSTI2022

OpenMDlr Dataset

Protein structure dataset created with OpenMDlr. Restraints applied to fold proteins into native-like conformations were obtained from a variety of methods; results from these different restraint sets are contained in respective subdirectories. Supplements OpenMDlr: Parallel, open-source tools for general protein structure modeling and refinement from pairwise distances (https://doi.org/10.1093/bioinformatics/btac307).

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

Design Methods, Tools, and Data for Ceramic Solar Receivers

This report presents the development of tools and methods for evaluating the reliability and performance of ceramic materials in high temperature solar receivers. As Concentrating Solar Power (CSP) technologies aim for higher operating temperatures to enhance efficiency and meet industrial process heat requirements, current high temperature metallic materials face challenges in maintaining structural integrity. This report explores advanced ceramics as a promising alternative, given their superior high temperature strength and lower thermal expansion, compared to metals. To address the need for effective ceramic receiver design tools, this report integrates statistical failure models of ceramics into the existing srlife tool: an open-source software package designed to estimate the life of high temperature CSP components. These failure models account for the inherent variability and flaw distribution in ceramics, as well as the impact of subcritical crack growth under high temperature cyclic loads. The report also presents experimental data collected for a commercially available ceramic material, SiC, and details the process of estimating reliability model parameters from these data. A comparative design analysis is then performed between ceramic (SiC) and metallic (current nickel-based superalloys A740H and A282) receiver. This comparison demonstrates that SiC receivers can achieve service life exceeding 30 years under high incident heat flux conditions, compared to just a few years for metallic receivers.

14 SOLAR ENERGY↗
DOE OSTI2024

Toward 2035: Forging a High-Ambition U.S. Climate Pathway

This analysis takes an integrated, innovative approach to develop plausible, high-ambition pathways through 2035 to inform the third U.S. NDC target setting. This approach combines: (1) an extensive consultation and engagement process with a broad set of federal and subnational stakeholders to build a robust U.S. policy platform; and (2) an open-source, field-leading integrated assessment model focused on the U.S. containing subnational details. The modeling tool assesses existing and possible new policies from both federal and subnational levels to assess the overall emissions reduction potential and the policy pathways to deliver the ambition needed for 2035 and leading on to 2050. In addition, we highlight how different actors can contribute to the needed transition in each sector and showcase successful implementation stories by various subnational actors.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS2014

Development and Implementation of Dynamic Scripts to Execute Cycled WRF/GSI Forecasts

Automating the coupling of data assimilation (DA) and modeling systems is a unique challenge in the numerical weather prediction (NWP) research community. In recent years, the Development Testbed Center (DTC) has released well-documented tools such as the Weather Research and Forecasting (WRF) model and the Gridpoint Statistical Interpolation (GSI) DA system that can be easily downloaded, installed, and run by researchers on their local systems. However, developing a coupled system in which the various preprocessing, DA, model, and postprocessing capabilities are all integrated can be labor-intensive if one has little experience with any of these individual systems. Additionally, operational modeling entities generally have specific coupling methodologies that can take time to understand and develop code to implement properly. To better enable collaborating researchers to perform modeling and DA experiments with GSI, the Short-term Prediction Research and Transition (SPoRT) Center has developed a set of Perl scripts that couple GSI and WRF in a cycling methodology consistent with the use of real-time, regional observation data from the National Centers for Environmental Prediction (NCEP)/Environmental Modeling Center (EMC). Because Perl is open source, the code can be easily downloaded and executed regardless of the user's native shell environment. This paper will provide a description of this open-source code and descriptions of a number of the use cases that have been performed by SPoRT collaborators using the scripts on different computing systems.

Zavodsky, Bradley↗
NASA NTRS2014

Design Environment for Multifidelity and Multidisciplinary Components

One of the greatest challenges when developing propulsion systems is predicting the interacting effects between the fluid loads, thermal loads, and structural deflection. The interactions between technical disciplines often are not fully analyzed, and the analysis in one discipline often uses a simplified representation of other disciplines as an input or boundary condition. For example, the fluid forces in an engine generate static and dynamic rotor deflection, but the forces themselves are dependent on the rotor position and its orbit. It is important to consider the interaction between the physical phenomena where the outcome of each analysis is heavily dependent on the inputs (e.g., changes in flow due to deflection, changes in deflection due to fluid forces). A rigid design process also lacks the flexibility to employ multiple levels of fidelity in the analysis of each of the components. This project developed and validated an innovative design environment that has the flexibility to simultaneously analyze multiple disciplines and multiple components with multiple levels of model fidelity. Using NASA's open-source multidisciplinary design analysis and optimization (OpenMDAO) framework, this multifaceted system will provide substantially superior capabilities to current design tools.

Platt, Michael↗
NASA NTRSDate not supplied

The Ten Lockheed Martin Cyber-Physical Challenges: Formalized, Analyzed, and Explained

Capturing and analyzing requirements of Cyber-Physical Systems (CPS) can be challenging, since CPS models typically involve time-varying and real-valued variables, physical system dynamics, or even adaptive behavior. MATLAB/Simulinkis a development and simulation framework that is widely used in industry to capture such systems. In this paper, we report on the application of NASA Ames tools to perform end-to-end analysis of the Ten Lockheed Martin Challenge Problems (LMCPS). LMCPS is a set of industrial Simulink model benchmarks and natural language requirements developed by domain experts. Our framework, which integrates the tools FRET and COCOSIM, is used to: 1) elicit, explain, and formalize the semantics of the given natural language requirements; 2) generate verification code and monitors that can be automatically attached to the Simulink models; 3) perform verification by using SMT-based model checkers. FRET and COCOSIM are open source, and can be used by other researchers and practitioners to replicate our case study. We provide a categorization of recurring patterns in the formalization of the requirements and discuss the strengths and weaknesses of our automated verification approach.

Anastasia Mavridou↗
NASA NTRS2021

Identifying Planetary Transit Candidates in TESS Full-frame Image Light Curves via Convolutional Neural Networks

The Transiting Exoplanet Survey Satellite(TESS)mission measured light from stars in∼75% of the sky throughout its 2 yr primary mission, resulting in millions of TESS 30-minute-cadence light curves to analyze in the search for transiting exoplanets. To search this vast data trove for transit signals, we aim to provide an approach that both is computationally efficient and produces highly performant predictions. This approach minimizes the required human search effort. We present a convolutional neural network, which we train to identify planetary transit signals and dismiss false positives. To make a prediction for a given light curve, our network requires no prior transit parameters identified using other methods. Our network performs inference on a TESS 30-minute-cadence light curve in∼5 ms on a single GPU, enabling large-scale archival searches. We present 181 new planet candidates identified by our network, which pass subsequent human vetting designed to rule out false positives.Our neural network model is additionally provided as open-source code for public use and extension

Gregory Olmschenk↗
NASA NTRS2022

Multisensor Machine Learning to Retrieve High Spatiotemporal Resolution Land Surface Temperature

Climate change is making heat waves more frequent, long-lasting, and severe. While multiple satellite types provide data to monitor surface temperature, geostationary (GEO) sensors provide near-continuous, continental-scale observations which can better capture the diurnal variability of land surface temperature (LST) than intermittent observations from low-earth orbit (LEO) sensors. However, standard products from GEO satellites are available at coarsened spatial and temporal resolutions compared to the native sensor resolution. Using datasets from the NASA Earth Exchange, we leveraged co-located, co-temporal observations from LEO and GEO satellites to learn a data-driven mapping using a convolutional neural network. The resulting NASA Earth eXchange Artificial Intelligence LST (NEXAI-LST) achieved a mean absolute error of 1.73 K relative to the target LEO product and improves on both spatial and temporal resolution [2 km, 10 minute] compared to the GEO full disk standard product [10 km, hourly]. In validation against measurements from a ground-based sensor network, NEXAI-LST achieves similar or better fit than both LEO and GEO standard products, while depending none of the prior knowledge of land surface and atmospheric states required by physical-statistical models. Further, application of the model to unseen LEO and GEO satellites demonstrates robust generalization of the model across spatial region, time of day, and sensor. In support of NASA’s open-source science initiative, we make our NEXAI-LST product, model, and codes available to facilitate data exploration and further studies.

Kate Marie Duffy↗
NASA NTRSDate not supplied

Scalable Variable Charge Molecular Dynamics Simulations of Metal-Oxide Systems

Interfaces between metals and oxides are an important feature in many technologically relevant materials, e.g., oxidation of metal surfaces, oxide-dispersion strengthened (ODS) alloys, dielectric components, and thermal barrier coatings among others. Experimental studies of such interfaces are challenging since the majority are buried within the bulk, making computational modeling an attractive alternative. Molecular dynamics (MD) simulations operate at the length scales relevant to many interface-mediated mechanisms, but the requisite interatomic potentials for metal-oxide systems require computationally expensive variable charge schemes to account for the disparate bonding types, thus often limiting their effectiveness. Here we introduce several improvements to the charge transfer interatomic potential (CTIP) model which enable greater computational efficiency for large scale MD simulations. Then, using a new CTIP parametrization for the Ni-O system, we demonstrate its capabilities to capture critical atomic scale mechanisms associated with metal-oxide interfaces. Long time scale simulations (>10 ns) are used to investigate high temperature oxidation and oxide precipitation from the melt, and large length scale simulations (> 1 million atoms) are used to study the interaction of dislocations with oxide particles. We have implemented the new CTIP model in the widely used, open-source MD code LAMMPS.

Gabriel Plummer↗
DOE OSTI2024

Circular Economy for Photovoltaics in Service of Energy Transition

The challenge of energy transition is immediate and immense; current projections target 75 TW of photovoltaics (PV) capacity by 2050. While any transition to renewable energy technology is preferable to the current fossil-based system, it is ideal to improve the sustainability of PV to minimize negative environmental and social impacts. Circular economy (CE) has been proposed as a method to improve the sustainability of PV, especially for emerging materials like perovskites. CE is a set of actions, principles, and systems which aim to design out waste and keep products and materials in use, to reduce environmental impacts and enable sustainable development. At the most basic level, CE is "reduce, reuse, recycle", the R-actions, in ranked order. CE of a PV technology can be metricized in a variety of ways, such as the Material Circularity Indicator (Smith and Jones, Ellen MacArthur Foundation, 2019) or recycling rates. Unfortunately, standard CE metrics have several shortcomings for measuring renewable energy technologies in the context of deployment for energy transition (Figge 2018, Saidani 2019): 1) Only measure mass flows; 2) De-prioritization of the use phase in favor of mass circularity when scoring; and 3) Tight focus on a single product scale The use phase and energy flows of PV are key to energy transition, and therefore need to be quantified. Additionally, correlating product-scale to system-scale is necessary for quantifying the environmental impacts of energy transition. Life Cycle Assessment (LCA) can address some of these concerns, but also focuses on a single product scale and has trouble capturing the dynamics of system-scale energy transition, such as the interaction of module lifetime with manufacturing demands for energy transition deployment schedules. Therefore, we developed an open-source Python-based system dynamics model to quantify the mass, energy and carbon impacts of CE R-actions for PV technologies in the energy transition; PV in the CE (PV ICE) (Ovaitt & Mirletz 2021). The tool captures supply chains from material extraction through end of life, incorporating 5 circular end of life pathways. PV ICE takes in any evolving bill of materials, module properties and deployment schedule to support researchers and decision makers with data-backed insights. In this work, we quantify and compare proposed CE sustainable PV module designs and lifecycle management strategies, spanning currently commercialized technologies, government and industry technology targets, and several low Technology Readiness Level (TRL) emerging PV technologies, including perovskites. Our analyses capture the projected evolutions of lifetime, efficiency and material circularity of these PV technologies, as well as their material supply chains. Our analyses emphasize the importance of examining a suite of metrics to identify priorities and tradeoffs, and inform design or lifecycle management decisions holistically. Previous analyses have demonstrated the central importance of PV module lifetime to support energy transition while minimizing impacts. High levels of material circularity (>90%) enable minimizing lifecycle wastes, can reduce virgin material demands if paired with improving efficiency, but demonstrate tradeoffs in energy return on investment. In the fervor of new material and technology development, it is important to remember that CE is not the end goal; decarbonization and energy transition are the end goal. CE should be used in service to improve the sustainability of PV, and R-actions evaluated for their usefulness and efficacy to this end.

carbon↗