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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
DOE OSTI2020

Chromatographic Modeling of 1-Foot Detritiation Test Column Results for the Optimization of Regeneration Time

This report documents the methods and results of a modeling study on a series of data generated by 1-foot test columns for the Water Detritiation project. In order to compliment modeling work already in progress on this project, a purely empirical curve-fitting approach is used in this study to determine chromatographic performance indicators such as retention time, curve width, and the number of chromatographic stages. The data used in this study comes from four sets of chromatographic test separations performed in March through May of 2017 using 1-foot columns. All are using the same flow rates and temperature (room temperature, nominally 25 C°). The first set of data (referred to in this report as the Column 1 data) is a series of twelve breakthrough curve measurements. Prior to each of these twelve runs, the column was regenerated by flowing hydrogen gas through the column, for increasing amounts of time, ranging from 2 hours to 25 hours. The second set of data (referred to as the Column 2 data) is comprised of five measurements of breakthrough curves measured in similar fashion as the Column 1 data, across a range of regeneration times from 2 to 21 hours. The third set of data (referred to as the Purge data) is of three breakthrough curves, measured after a regeneration time of 8 hours, which takes place after a nitrogen purge of 15, 30, or 45 minutes. The fourth data set is a series of five breakthrough curve measurements using a 2 nd batch of stationary phase, taken after regeneration times ranging from 2 to 20 hours. The overall modeling approach is as follows. First, the data is pre-processed for formatting, artifact removal, and is normalized. The data is then fit by integrated versions of four common chromatographic models. The best model is chosen based on the predictive performance of the model, and chromatographic performance values are calculated based on the best model’s fit parameters. Each of these processes are detailed below.

42 ENGINEERING↗
DOE OSTI2023

A Physics-Based Data-Driven Approach for Modeling of Environmental Degradation in Elastomers

Abstract Elastomers are now commonly used in a number of industries, including aerospace, structure, transportation, shipbuilding, and automotive, due to their excellent workability, formability, and flexibility. During their activity, elastomers are subjected to harsh environmental conditions, which decreases their resilience. False predictions made early in their lives can have major financial and environmental implications. Elastomers’ performance and properties, such as strength, durability, and density, are influenced by chemical changes in these materials, known as degradation, which occurs over time. This process can alter the morphology of a polymer matrix as well as cause chain scission and cross-linking, resulting in different behaviors than that of the unaged material. To demonstrate the effect of thermaloxidative aging on the mechanical behavior of elastomers, several experimental and theoretical models have been proposed. In view of the large volume of experimental data available on micro-structural evolution in the course of aging, we propose a physics-based data-driven approach to overcome the shortcomings of both phenomenological and micro-mechanical models. This work presents a novel thermodynamically consistent, multiagent machine-learned model for predicting the constitutive behavior of cross-linked elastomers during environmental aging, such as thermo-oxidative and hydrolytic aging for various states of deformation. Single mechanism degradation changes the polymer matrix over time where it is causing chain scission, reduction of cross-links, and morphology change. To capture the idealized Mullins effect and permanent set due to the effect of single aging mechanisms on nonlinear mechanical responses of elastomers, we propose a data-driven model for simulating inelastic elements in a polymer matrix. By using a sequential order reduction, we were able to reduce the 3D stress-strain tensor mapping problem to a small number of super-constrained 1D mapping problems. To systematically classify such mapping problems into a few categories, an assembly of multiple replicated conditional neural network learning agents (L-agents) is used based on our recent work. Each category is represented by a different type of agent. The effect of deformation history, aging time, and aging temperature is captured by this model. The model is validated using a broad collection of data, ranging from our experimental results to data from the literature. In addition, thermodynamic consistency and frame independence are investigated. The most significant achievements of this model are its precision, simplicity, and prediction of inelasticity under various states of deformation. The model’s accuracy and simplicity make it a good option for commercial and industrial applications. Conveniently, due to the model modular nature, it can be expanded in the future to include viscoelasticity and non-isotropic formation for better precision.

Ghaderi, Aref↗
DOE OSTI2022

Machine Learning Using a Simple Feature for Detecting Multiple Types of Events From PMU Data

This paper describes simple and efficient machine learning (ML) methods for efficiently detecting multiple types of power system events captured by PMUs scarcely placed in a large power grid. It uses a single feature from each PMU based on a rectangle area enclosing the event in a given data window. This single feature is sufficient to enable commonly used ML models to detect different types of events quickly and accurately. The feature is used by five ML models on four different data-window sizes. The results indicated a tradeoff between the execution speed and detection accuracy in variety of data-window size choices. Here, the proposed method is insensitive to most data quality issues typical for data from field PMUs, and thus it does not require major data cleansing efforts prior to feature extraction.

Big data↗
DOE OSTI2022

A Single-Feature Machine Learning Method for Detecting Multiple Types of Events from PMU Data

This paper describes simple and efficient machine learning (ML) methods for efficiently detecting multiple types of power system events captured by PMUs scarcely placed in a large power grid. It uses a single feature from each PMU based on a rectangle area enclosing the event in a given data window. This single feature is sufficient to enable commonly used ML models to detect different types of events quickly and accurately. The feature is used by five ML models on four different data-window sizes. The results indicated a tradeoff between the execution speed and detection accuracy in variety of data-window size choices. The proposed method is insensitive to most data quality issues typical for data from field PMUs, and thus it does not require major data cleansing efforts prior to feature extraction.

Dokic, Tatjana↗
NASA NTRS2002

Upper-Stratospheric Ozone Trends 1979-1998

Extensive analyses of ozone observations between 1978 and 1998 measured by Dobson Umkehr, Stratospheric Aerosol and Gas Experiment (SAGE) I and II, and Solar Backscattered Ultraviolet (SBUV) and (SBUV)/2 indicate continued significant ozone decline throughout the extratropical upper stratosphere from 30-45 km altitude. The maximum annual linear decline of -0.8 +/- 0.2 %/yr(2sigma) occurs at 40 km and is well described in terms of a linear decline modulated by the 11-year solar variation. The minimum decline of -0.110.1% yr-1(2o) occurs at 25 km in midlatitudes, with remarkable symmetry between the Northern and Southern Hemispheres at 40 km altitude. Midlatitude upper-stratospheric zonal trends exhibit significant seasonal variation (+/- 30% in the Northern Hemisphere, +/- 40% in the Southern Hemisphere) with the most negative trends of -1.2%/yr occurring in the winter. Significant seasonal trends of -0.7 to -0.9%/yr occur at 40 km in the tropics between April and September. Subjecting the statistical models used to calculate the ozone trends to intercomparison tests on a variety of common data sets yields results that indicate the standard deviation between trends estimated by 10 different statistical models is less than 0.1%/yr in the annual-mean trend for SAGE data and less than 0.2%/yr in the most demanding conditions (seasons with irregular, sparse data) [World Meteorological Organization (WMO), 1998]. These consistent trend results between statistical models together with extensive consistency between the independent measurement-system trend observations by Dobson Umkehr, SAGE I and II, and SBUV and SBUV/2 provide a high degree of confidence in the accuracy of the declining ozone amounts reported here. Additional details of ozone trend results from 1978 to 1996 (2 years shorter than reported here) along with lower-stratospheric and tropospheric ozone trends, extensive intercomparisons to assess relative instrument drifts, and retrieval algorithm details are given by WMO [1998].

Newchurch, M. J.↗
NASA NTRS2013

Estimating the Properties of Hard X-Ray Solar Flares by Constraining Model Parameters

We wish to better constrain the properties of solar flares by exploring how parameterized models of solar flares interact with uncertainty estimation methods. We compare four different methods of calculating uncertainty estimates in fitting parameterized models to Ramaty High Energy Solar Spectroscopic Imager X-ray spectra, considering only statistical sources of error. Three of the four methods are based on estimating the scale-size of the minimum in a hypersurface formed by the weighted sum of the squares of the differences between the model fit and the data as a function of the fit parameters, and are implemented as commonly practiced. The fourth method is also based on the difference between the data and the model, but instead uses Bayesian data analysis and Markov chain Monte Carlo (MCMC) techniques to calculate an uncertainty estimate. Two flare spectra are modeled: one from the Geostationary Operational Environmental Satellite X1.3 class flare of 2005 January 19, and the other from the X4.8 flare of 2002 July 23.We find that the four methods give approximately the same uncertainty estimates for the 2005 January 19 spectral fit parameters, but lead to very different uncertainty estimates for the 2002 July 23 spectral fit. This is because each method implements different analyses of the hypersurface, yielding method-dependent results that can differ greatly depending on the shape of the hypersurface. The hypersurface arising from the 2005 January 19 analysis is consistent with a normal distribution; therefore, the assumptions behind the three non- Bayesian uncertainty estimation methods are satisfied and similar estimates are found. The 2002 July 23 analysis shows that the hypersurface is not consistent with a normal distribution, indicating that the assumptions behind the three non-Bayesian uncertainty estimation methods are not satisfied, leading to differing estimates of the uncertainty. We find that the shape of the hypersurface is crucial in understanding the output from each uncertainty estimation technique, and that a crucial factor determining the shape of hypersurface is the location of the low-energy cutoff relative to energies where the thermal emission dominates. The Bayesian/MCMC approach also allows us to provide detailed information on probable values of the low-energy cutoff, Ec, a crucial parameter in defining the energy content of the flare-accelerated electrons. We show that for the 2002 July 23 flare data, there is a 95% probability that Ec lies below approximately 40 keV, and a 68% probability that it lies in the range 7-36 keV. Further, the low-energy cutoff is more likely to be in the range 25-35 keV than in any other 10 keV wide energy range. The low-energy cutoff for the 2005 January 19 flare is more tightly constrained to 107 +/- 4 keV with 68% probability.

X-rays↗
DOE OSTI2025

Circularity Futures Workshop Series: Summary Report

The aim of this report is to synthesize key feedback received from the three-part Circularity Futures workshop series held in Spring 2024. The workshop series was conducted by the National Renewable Energy Laboratory (NREL) on behalf of U.S. Department of Energy, Office Energy Efficiency and Renewable Energy (EERE), and was broken into three workshops: Workshop 1 - Circularity Analysis Needs and Priorities; Workshop 2 - Circularity Metrics and Indicators; and Workshop 3 - Circularity Data. Together, the workshops focused on identifying the existing priorities and gaps in the circularity modeling space, understanding different stakeholders' use and interpretation of circularity metrics and indicators, identifying common data gaps and data quality challenges, and assessing the robustness of available solutions. The workshop series brought a diverse group of stakeholders - including representatives from U.S. government offices, national labs, nonprofit organizations, industry, and academia - to collect first-hand feedback on needs, priorities, challenges and opportunities in the circularity modeling and analysis space. The workshop discussions highlighted numerous common needs, priorities and challenges among the interviewed groups. Several topics were frequently discussed, including: 1) Circularity as a pathway for sustainable economic growth: While circularity is generally defined in terms of resource conservation and reducing wasteful disposal of materials, participants agreed that circular strategies should serve broader economic, environmental, and social goals. It is therefore crucial for circularity analysis to look beyond waste reduction and instead evaluate a variety of impact metrics such as cost savings, job creation, air quality, and pollutant emissions. Mutli-criteria decision-making frameworks may be useful for making sense of disparate metrics and evaluating tradeoffs between impact categories.; 2) Economic and social factors are not well understood: Underdevelopment of existing end-of-life (EOL) management infrastructure, inconsistent standardization codes and policy space in reusing recycled content, and suboptimal collection and sorting strategies collectively contribute to uncertainty about the economic potential of circular pathways. The latter observation is consistent among all technologies but more emphasized for renewable energy systems. Social impacts of circularity practices are less understood and less researched than other sustainability aspects.; 3) Inconsistent methods for assessing emerging technologies: LCA and TEA results vary widely depending on the assumptions made with regards to market adoption of new technologies. Emerging technologies suffer limited availability of data needed to conduct a robust circularity analysis. Yet, understanding projected impacts of proposed nascent technology is a key need for different stakeholder groups.; and 4) Lack of temporally and geospatially explicit data: There is a need for open data that represents variations in circularity technologies over time and location. The lack thereof leads to aggregated and potentially misrepresented results in circularity analysis. Sensitivity analyses should be included to verify whether options perceived as more sustainable align with real-world practices.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2023

Machine Learning Automated Analysis of Enormous Synchrotron X-ray Diffraction Datasets

X-ray diffraction (XRD) data analysis can be a time-consuming and laborious task. Deep neural network (DNN) based models trained with synthetic XRD patterns have been proven to be a highly efficient, accurate, and automated method for analyzing common XRD data collected from solid samples in ambient environments. However, it remains unclear whether synthetic XRD-based models can be effective in solving micro(μ)-XRD mapping data for in situ experiments involving liquid phases, which always have lower quality and significant artifacts. In this study, we collected μ-XRD mapping data from a LaCl 3 -calcite hydrothermal fluid system and trained two categories of models to analyze the experimental XRD patterns. Here, the models trained solely with synthetic XRD patterns showed low accuracy (as low as 64%) when solving experimental μ-XRD mapping data. However, the accuracy of the DNN models significantly improved (90% or above) when we trained them with a data set containing both synthetic and a small number of labeled experimental μ-XRD patterns. This study highlights the importance of labeled experimental patterns in training DNN models to solve μ-XRD mapping data from in situ experiments involving liquid phases.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1997

Analysis of Crystallization Kinetics

A realistic computer model for polymorphic crystallization (i.e., initial and final phases with identical compositions), which includes time-dependent nucleation and cluster-size-dependent growth rates, is developed and tested by fits to experimental data. Model calculations are used to assess the validity of two of the more common approaches for the analysis of crystallization data. The effects of particle size on transformation kinetics, important for the crystallization of many systems of limited dimension including thin films, fine powders, and nanoparticles, are examined.

Kelton, Kenneth F.↗
NASA NTRS1993

The morphology of flare phenomena, magnetic fields, and electric currents in active regions. I - Introduction and methods

Electric current systems in solar active regions and their spatial relationship to sites of electron precipitation and high-pressure in flares were studied with the purpose of providing observational evidence for or against the flare models commonly discussed in the literature. The paper describes the instrumentation, the data used, and the data analysis methods, as well as improvements made upon earlier studies. Several flare models are overviewed, and the predictions yielded by each model for the relationships of flares to the vertical current systems are discussed.

Canfield, Richard C.↗
NASA NTRS2016

Extracting Damping Ratio from Dynamic Data and Numerical Solutions

There are many ways to extract damping parameters from data or models. This Technical Memorandum provides a quick reference for some of the more common approaches used in dynamics analysis. Described are six methods of extracting damping from data: the half-power method, logarithmic decrement (decay rate) method, an autocorrelation/power spectral density fitting method, a frequency response fitting method, a random decrement fitting method, and a newly developed half-quadratic gain method. Additionally, state-space models and finite element method modeling tools, such as COMSOL Multiphysics (COMSOL), provide a theoretical damping via complex frequency. Each method has its advantages which are briefly noted. There are also likely many other advanced techniques in extracting damping within the operational modal analysis discipline, where an input excitation is unknown; however, these approaches discussed here are objective, direct, and can be implemented in a consistent manner.

Casiano, M. J.↗
DOE OSTI2022

Machine Learning Modeling for Accelerated Battery Materials Design in the Small Data Regime

Abstract Machine learning (ML)‐based approaches to battery design are relatively new but demonstrate significant promise for accelerating the timeline for new materials discovery, process optimization, and cell lifetime prediction. Battery modeling represents an interesting and unconventional application area for ML, as datasets are often small but some degree of physical understanding of the underlying processes may exist. This review article provides discussion and analysis of several important and increasingly common questions: how ML‐based battery modeling works, how much data are required, how to judge model performance, and recommendations for building models in the small data regime. This article begins with an introduction to ML in general, highlighting several important concepts for small data applications. Previous ionic conductivity modeling efforts are discussed in depth as a case study to illustrate these modeling concepts. Finally, an overview of modeling efforts in major areas of battery design is provided and several areas for promising future efforts are identified, within the context of typical small data constraints.

Sendek, Austin D.↗
DOE OSTI2023

Adaptive Ensemble Refinement of Protein Structures in High Resolution Electron Microscopy Density Maps with Radical Augmented Molecular Dynamics Flexible Fitting

Recent advances in cryo-electron microscopy (cryo-EM) have enabled modeling macromolecular complexes that are essential components of the cellular machinery. The density maps derived from cryo-EM experiments are often integrated with manual, knowledge or artificial intelligence driven, and physics-guided computational methods to build, fit, and refine molecular structures. Going beyond a single stationary- structure determination scheme, it is becoming more common to interpret the experimental data with an ensemble of models, which contributes to an average observation. Hence, there is a need to decide on the quality of an ensemble of protein structures on-the-fly, while refining them against the density maps. Here, we introduce such an adaptive decision making scheme during the molecular dynamics flexible fitting (MDFF) of biomolecules. Using RADICAL-Cybertools, and the new RADICAL augmented MDFF implementation (R-MDFF) is examined in high-performance computing environments for refinement of two protein systems, Adenylate Kinase and Carbon Monoxide Dehydrogenase. For the test cases, use of multiple replicas in flexible fitting with adaptive decision making in R-MDFF improves the overall correlation to the density by 40% relative to the refinements of the brute-force MDFF. The improvements are particularly significant at high, 2 - 3 Å, map resolutions. More importantly, the ensemble model captures key features of biologically relevant molecular dynamics that is inaccessible to a single-model interpretation. Finally, the pipeline is applicable to systems of growing sizes, which is demonstrated using ensemble refinement of capsid proteins from Chimpanzee adenovirus. The overhead for decision making remaining low and robust to computing environments. The software is publicly available on GitHub and includes a short user guide to install the R-MDFF on different computing environments, from local Linux based workstations to High Performance Computing (HPC) environments.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Regridding uncertainty for statistical downscaling of solar radiation

Abstract. Initial steps in statistical downscaling involve being able to compare observed data from regional climate models (RCMs). This prediction requires (1) regridding RCM outputs from their native grids and at differing spatial resolutions to a common grid in order to be comparable to observed data and (2) bias correcting RCM data, for example via quantile mapping, for future modeling and analysis. The uncertainty associated with (1) is not always considered for downstream operations in (2). This work examines this uncertainty, which is not often made available to the user of a regridded data product. This analysis is applied to RCM solar radiation data from the NA-CORDEX (North American Coordinated Regional Climate Downscaling Experiment) data archive and observed data from the National Solar Radiation Database housed at the National Renewable Energy Lab. A case study of the mentioned methods over California is presented.

14 SOLAR ENERGY↗
NASA NTRS2012

NASA GLDAS Evapotranspiration Data and Climatology

Evapotranspiration (ET) is the water lost to the atmosphere by evaporation and transpiration. ET is a shared component in the energy and water budget, therefore, a critical variable for global energy and water cycle and climate change studies. However, direct ET measurements and data acquisition are difficult and expensive, especially at the global level. Therefore, modeling is one common alternative for estimating ET. With the goal to generate optimal fields of land surface states and fluxes, the Global Land Data Assimilation System (GLDAS) has been generating quality-controlled, spatially and temporally consistent, terrestrial hydrologic data, including ET and other variables that affect evaporation and transpiration, such as temperature, precipitation, humidity, wind, soil moisture, heat flux, and solar radiation. This poster presents the long-term ET climatology (mean and monthly), derived from the 61-year GLDAS-2 monthly 1.0 deg x 1.0 deg. NOAH model Experiment-1 data, and describes the basic characteristics of spatial and seasonal variations of the climatology. The time series of GLDAS-2 precipitation and radiation, and ET are also discussed to show the improvement of GLDAS-2 forcing data and model output over those from GLDAS-1.

Rui, Hualan↗
DOE OSTI2022

Development of a Annual Air Handling Unit Fault Dataset for FDD Tools: Lessons Learned and Considerations for FDD Developers

As energy management and information systems (e.g., automated fault detection and diagnostics [AFDD] tools) become more prevalent in the commercial building stock, it is important to determine the effectiveness of these technologies by benchmarking their performance. The authors have been working to develop the largest publicly available dataset of HVAC fault data for performance benchmarking applications, covering the most common HVAC systems and designs including chiller plants, rooftop packaged units, dual duct air handling units and single duct air handling units. This study covers the development, modeling, and validation of a synthetic fault dataset for a single duct air handling unit (AHU), one of the most common HVAC configurations found in the commercial building stock. Despite this being a common system, real-world time series data are scarce and usually do not span a wide range of weather conditions. Due to this limitation, a detailed AHU model was employed to carry out annual simulations of numerous common sensor and mechanical faults, which were then validated by comparing their effects on system performance to expected symptoms. We summarize the nature of each fault and their impacts under different weather and operation conditions. Finally, we highlight considerations for FDD developers that may want to use this dataset to assess their algorithms’ performance and their improvement over time.

Casillas, Armando↗
DOE OSTI2020

The shock physics of giant impacts: Key requirements for the equations of state

We discuss major challenges in modeling giant impacts between planetary bodies, focusing on the equations of state (EOS). During the giant impact stage of planet formation, rocky planets are melted and partially vaporized. However, most EOS models fail to reproduce experimental constraints on the thermodynamic properties of the major minerals over the required phase space. Here, we present an updated version of the widely-used ANEOS model that includes a user-defined heat capacity limit in the thermal free energy term. Our revised model for forsterite (Mg 2 SiO 4 ), a common proxy for the mantles of rocky planets, provides a better fit to material data over most of the phase space of giant impacts. We discuss the limitations of this model and the Tillotson equation of state, a commonly used alternative model.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1994

Erosional dynamics, flexural isostasy, and long-lived escarpments: A numerical modeling study

Erosional escarpments common features of high-elevation rifted continets. Fission track data suffest that these escarpments form by base level lowering and/or marginal uplift during rifting, followed by lateral retreat of an erosion front across tens to hundreds of kioometers. Previous modeling studies have shown that this characteristic pattern of denudation can have a profound impact upon marginal isostatic uplift and the evolution of offshore sedimentary basins. Yet at present there is only a rudimentary understanding of the geomorphic mechanisms capable of driving such prolonged escarpment retreat. In this study we present a nonlinear, two-dimensional landscape evolution model tha tis used to asses the necessary and sufficient conditions for long-term retreat of a rift-generated escarpment. The model represents topography as a grid of cells, with drainage networkds evolving as water flows across the grid in the direction of steepest descent. The model accounts for sediment production by weathering, fluvial sediment transport, bedrock channel erosion, and hillslope sediment transport by diffusive mechanisms and by mass failure. Numerical experiments presented explore the effects of different combinations of erosion processes and of dynamic coupling between denudation and flexural isostatic uplift. Model results suggest that the necessary and sufficient conditions for long-term escarpment retreat are (1) incising bedrock channels in which the erosion rate increases with increasing drainage area, so that the channels steepen and propagate headward; (2) a low rate of sediment production relative to sediment transport efficiency, which promotes relief-generating processes over diffusive ones; (3) high continental elevation, which allows greater freedom for fluvial dissection; and (4) any process, including flexural isostatic uplift, that helps to maintain a drainage divide near an escarpment crest. Flexural isostatic uplift also facilitates escarpment, thereby increasing channel gradients and accelerating erosion which in turn generates additional isostatic uplift. Of all the above conditions, high continental elevation is common ot most rift margin escarpments and may ultimately be the most important factor.

Tucker, Gregory E.↗