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All sourcesNASA NTRSDOE OSTI
NASA NTRS2022

Global Premature Mortality By Dust and Pollution PM 2.5 Estimated From Aerosol Reanalysis of the Modern-Era Retrospective Analysis for Research and Applications, Version 2

This study quantifies global premature deaths attributable to long-term exposure of ambient PM 2.5 , or PM 2.5 -attributable mortality, by dust and pollution sources. We used NASA’s Modern-Era Retrospective Analysis for Research and Applications, Version 2 (MERRA-2) aerosol reanalysis product for PM 2.5 and the cause-specific relative risk (RR) from the integrated exposure-response (IER) model to estimate global PM2.5-attributable mortality for five causes of deaths, namely ischaemic heart disease (IHD), cerebrovascular disease (CEV) or stroke, lung cancer (LC), chronic obstructive pulmonary disease (COPD), and acute lower respiratory infection (ALRI). The estimated yearly global PM 2.5 -attributable mortality in 2019 amounts to 2.89 (1.38–4.48) millions, which is composed of 1.19 (0.73–1.84) million from IHD, 1.01 (0.35–1.55) million from CEV, 0.29 (0.11–0.48) million from COPD, 0.23 (0.14–0.33) million from ALRI, and 0.17 (0.04–0.28) million from LC (the numbers in parentheses represent the estimated mortality range due corresponding to RR spread at the 95% confidence interval). The mortality counts vary with geopolitical regions substantially, with the highest number of deaths occurring in Asia. China and India account for 40% and 23% of the global PM 2.5 -attributable deaths, respectively. In terms of sources of PM 2.5 , about 22% of the global all-cause PM 2.5 -attributable deaths are caused by desert dust. The largest dust attribution is 37% for ALRI. The relative contributions of dust and pollution sources vary with the causes of deaths and geographical regions. Enforcing air pollution regulations to transfer areas from PM 2.5 nonattainment to PM2.5 attainment can have great health benefits. Being attainable with the United States air quality standard (AQS) of 15 μg/m 3 globally would have avoided nearly 40% or 1.2 million premature deaths. The most recent update of PM 2.5 guideline from 10 to 5 μg/m 3 by the World Health Organization (WHO) would potentially save additional one million lives. Our study highlights the importance of distinguishing aerodynamic size from geometric size in accurately assessing the global health burden of PM 2.5 and particularly for dust. A use of geometric size in diagnosing dust PM 2.5 from the model simulation, a common approach in current health burden assessment, could overestimate the PM 2.5 level in the dust belt by 40–170%, leading to an overestimate of global all-cause mortality by 1 million or 32%.

PM2.5↗
DOE OSTI2019

Parallel membership queries on very large scientific data sets using bitmap indexes

© 2019 John Wiley & Sons, Ltd. Many scientific applications produce very large amounts of data as advances in hardware fuel computing and experimental facilities. Managing and analyzing massive quantities of scientific data is challenging as data are often stored in specific formatted files, such as HDF5 and NetCDF, which do not offer appropriate search capabilities. In this research, we investigated a special class of search capability, called membership query, to identify whether queried elements of a set are members of an attribute. Attributes that naturally have classification values appear frequently in scientific domains such as category and object type as well as in daily life such as zip code and occupation. Because classification attribute values are discrete and require random data access, performing a membership query on a large scientific data set creates challenges. We applied bitmap indexing and parallelization to membership queries to overcome these challenges. Bitmap indexing provides high performance not only for low cardinality attributes but also for high cardinality attributes, such as floating-point variables, electric charge, or momentum in a particle physics data set, due to compression algorithms such as Word-Aligned Hybrid. We conducted experiments, in a highly parallelized environment, on data obtained from a particle accelerator model and a synthetic data set.

Yildiz, Beytullah↗
DOE OSTI2022

Exploring Gradient-Based Multi-directional Controls in GANs

Generative Adversarial Networks (GANs) have been widely applied in modeling diverse image distributions. However, despite its impressive applications, the structure of the latent space in GANs largely remains as a black-box, leaving its controllable generation an open problem, especially when spurious correlations between different semantic attributes exist in the image distributions. To address this problem, previous methods typically learn linear directions or individual channels that control semantic attributes in the image space. However, they often suffer from imperfect disentanglement, or are unable to obtain multi-directional controls. Furthermore, in this work, in light of the above challenges, we propose a novel approach that discovers nonlinear controls, which enables multi-directional manipulation as well as effective disentanglement, based on gradient information in the learned GAN latent space. More specifically, we first learn interpolation directions by following the gradients from classification networks trained separately on the attributes, and then navigate the latent space by exclusively controlling channels activated for the target attribute in the learned directions. Empirically, with small training data, our approach is able to gain fine-grained controls over a diverse set of bi-directional and multi-directional attributes, and we showcase its ability to achieve disentanglement significantly better than state-of-the-art methods both qualitatively and quantitatively.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Machine learning to discover mineral trapping signatures due to CO 2 injection

Mineral trapping is pursued as a geological CO 2 sequestration (GCS) mechanism because it permanently stores CO 2 in solid phases or minerals. However, CO 2 mineral-trapping mechanisms are poorly understood due to (1) lack of sufficient field and laboratory data characterizing these complex processes, and (2) challenges to develop site-specific reactive-transport models coupling fluid flow and geochemical reactions occurring at various temporal (from milliseconds to years) and spatial (from pore (millimeters) to field (kilometers)) scales. Reactive transport with additional complexities such as heterogeneity can make the simulation outputs even more difficult to interpret because of complex nonlinearity and multi-scale interdependencies. Furthermore, the values of model outputs such as concentrations can vary by several orders of magnitude, making it harder to correlate and characterize the impact of the variables via traditional data interpretation techniques such as exploratory data analyses. Recently, machine learning (ML) has shown promise in feature discovery and in highlighting hidden mechanisms that cannot be obtained by existing data-analytics and statistical methods. In this study, we applied an unsupervised ML approach, non-negative matrix factorization with custom -means clustering (NMF) to the data generated by reactive-transport simulations of GCS. The reactive-transport data consisted of 19 attributes, including four physio-chemical variables (pH, porosity, aqueous CO 2 , and sequestered CO 2 ), six chemical species (K + , Na + , HCO, Ca 2+ , Mg 2+ , Fe 2+ ), and four carbonate minerals (calcite, dolomite, siderite, and ankerite), a feldspar mineral (albite), and four clay minerals (illite, clinochlore, kaolinite, and smectite) over a period of 200 years of simulation time. Furthermore, the simulation data used was for Morrow B sandstone at the Farnsworth hydrocarbon unit in Texas. Data are sampled at two locations within the model domain: (1) at the injection well and (2) 200 m west of the injection well. The injection was performed for a period of 10 years. Using NMF, we estimated the temporal interdependencies among the 19 attributes over a span of 200 years. We found that NMF was able to identify four reaction stages and their dominant attributes; these cannot be directly discerned through traditional visualization (e.g., line plots, Pareto analysis, Glyph-based visualization methods) or exploratory data analysis tools of the simulation data. The four stages were: reactions in the injection phase followed by short-, mid-, and long-term reactions. The NMF analysis also revealed that 10 among the 19 attributes are dominant. These dominant attributes for mineral trapping include calcite, dolomite at injection well, siderite at 200 m away from the injection well, clinochlore, kaolinite, Na + , K + , Ca 2+ , Mg 2+ , pH, and aqeuous CO 2 . Finally, at late times (65–200 years), our results showed that calcite plays a major role in mineral trapping with insignificant contribution from siderite, ankerite, and clay minerals. These findings make the proposed unsupervised ML-model attractive for reactive-transport sensing towards real-time GCS monitoring.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2017

UNF-ST&DARDS Unified Database and the Automatic Document Generator

The U.S. Department of Energy, Office of Nuclear Energy is sponsoring development of a database to store information related to spent nuclear fuel (SNF) in support of its Spent Fuel and Waste Disposition efforts. This database, referred to as the Unified Database (UDB), is part of a larger engineering analysis tool, the Used Nuclear Fuel Storage, Transportation & Disposal Analysis Resource and Data System (UNF-ST&DARDS). The UDB provides a comprehensive, controlled source of SNF information, including dry cask attributes, assembly data, economic attributes, transportation infrastructure attributes, potential future facility attributes, and federal government radioactive waste attributes. There are a number of existing and envisioned data reports that can be expected to use data stored within the UDB; however, previously, there was not a streamlined method to couple the database to such data reports. Therefore, to streamline the creation of these reports, two methods were developed to generate documents from information in the database automatically. The first method used Java and LaTeX for automatically generating the report, and the second method used the Python programming language along with Sphinx, a Python documentation generator. There are some advantages and disadvantages to both approaches, but both methods produced equally high-quality, automatically generated reports that were directly coupled to the database. Finally, this study describes data currently available in the UDB; explains the two different methods for automatically generating reports from these data; and shows examples of inline text, figures, and tables automatically generated using both approaches.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2026

Community detection robustness of graph neural networks

Graph neural networks (GNNs) are increasingly widely used for community detection in attributed networks. They combine structural topology with node attributes through message passing and pooling. However, their robustness or lack thereof with respect to different perturbations and targeted attacks in conjunction with community detection tasks is not well understood. To shed light on latent mechanisms behind GNN sensitivity on community detection tasks, we conduct a systematic computational evaluation of six widely adopted GNN architectures graph convolutional network, graph attention network, graph sample and aggregate (GraphSAGE), differentiable pooling (DiffPool), minimum cut pooling (MinCUT), and deep modularity networks (DMoN). The analysis covers three perturbation categories: node attribute manipulations, edge topology distortions, and adversarial attacks. We use element-centric similarity as the evaluation metric on synthetic benchmarks and real-world citation networks. Our findings indicate that supervised GNNs tend to achieve higher baseline accuracy, while unsupervised methods, particularly DMoN, maintain stronger resilience under targeted and adversarial perturbations. Furthermore, robustness appears to be strongly influenced by community strength, with well-defined communities reducing performance loss. Across all models, node attribute perturbations associated with targeted edge deletions and shifts in attribute distributions tend to cause the largest degradation in community recovery. These findings highlight important trade-offs between accuracy and robustness in GNN-based community detection and offer insights into selecting architectures resilient to noise and adversarial attacks.

Goel, Jaidev [Virginia Polytechnic Inst. and State↗
DOE OSTI2018

Implementing the Hedge Strategy in the 2018 Nuclear Posture Review

Maintaining stable and effective deterrence requires nuclear forces that are structured and postured to respond to potential futures challenges as well as deter today’s potential adversaries under present circumstances. The 2018 Nuclear Posture Review (NPR) establishes a strategy for hedging against uncertainty that prioritizes the ability to sustain five key force attributes in the face of technological or geopolitical challenges. Using these key attributes, one can analyze the current and planned U.S. nuclear force structures, as well as various alternatives that have or may be proposed. This analysis is based on the ability of force structures to provide key attributes and combinations of attributes, and their ability to preserve those attributes and combinations when potential challenges arise.

45 MILITARY TECHNOLOGY, WEAPONRY, AND NATIONAL DEF↗
DOE OSTI2020

Hydropower Geotechnical Foundations: Current Practice and Innovation Opportunities for Low-Head Applications

Hydropower is a renewable energy resource that produces electricity from flowing water under pressure. Engineered hydropower structures, such as dams, are used to create a hydraulic head, enabling a turbinegenerator unit to convert pressurized flow into electricity. While hydropower has been a source of renewable energy since antiquity, new development in the United States has slowed in recent decades. Based on recent resource assessments, the largest opportunity to expand hydropower in the United States is from new stream-reach development (i.e., new hydropower development along stream-reaches that do not currently have hydroelectric facilities or other forms of infrastructure, such as dams). Roughly 75% of identified new stream-reach development potential is from low-head sites (less than 30 ft of head), which typically suffer from smaller power densities and higher normalized costs, given economies of scale. Hydropower developers and other stakeholders are thus interested in strategies to reduce initial capital costs while practicing sustainable development to maximize environmental compatibility with minimal disruption to natural aquatic life, sediment, and water flows. Historically, civil works have represented a significant cost driver for new hydropower development, with the foundation system representing a major cost component and source of uncertainty. The foundation system is the collection of engineered structural features (e.g. cutoff trenches, walls, grouting, anchors) constructed at or below the preconstruction ground surface that interfaces between the overlying structures (superstructures) and the bed material below (subsurface). Development of a hydropower foundation system must consider the various characteristics of the surrounding stream environment and subsurface while adhering to the engineering requirements of the superstructure that it supports. The care of water, excavation, and other construction activities are important features of foundation design and construction. The design and construction cost of the foundation system is largely dependent on the site geology and riverbed composition and is influenced by the level of geotechnical assessment required and conducted. Thus, a hydropower facility’s geotechnical foundation is often highly site-specific, with proper site selection and assessment being important to project success. The foundation system is designed to provide structural stability (of the foundation and dam), limit seepage, ensure public safety, and maintain functionality for the project life, during both construction and facility operations. Inadequate foundation or dam design can result in dam failure and the uncontrolled release of significant volumes of water, which could cause a high number of casualties and extensive property damage downstream of the failure. According to the Association of State Dam Safety Officials, approximately 30% of all historical dam failures in the United States are attributed to foundation or abutment defects, and another 20% are attributed to piping or seepage through the embankment, foundation, or abutment. To ameliorate these safety considerations, foundations often require massive amounts of construction material (e.g., grout, concrete, engineered dam fill) and long construction times. Foundation design also requires significant analysis prior to construction because the initial in-stream and abutment subsurface conditions are site-specific, and sufficient data for them often are lacking. Current practice requires on-site assessment, using expensive drilling and invasive and non-invasive investigation methods, to determine the expected cost of foundation material and treatment. Additionally, foundation construction often requires site dewatering (and other care of water activities), which involves constructing temporary diversion structures upstream and often downstream, called cofferdams, and water diversion systems that route water around the construction site. Cofferdams and water diversion systems can drastically increase construction costs and contribute to environmental disruption, including modification of flow patterns and benthic habitats. Given the technical, economic, and environmental challenges associated with hydropower foundations, opportunities exist to improve the current state of practice and to develop new and innovative solutions to Hydropower is a renewable energy resource that produces electricity from flowing water under pressure. Engineered hydropower structures, such as dams, are used to create a hydraulic head, enabling a turbinegenerator unit to convert pressurized flow into electricity. While hydropower has been a source of renewable energy since antiquity, new development in the United States has slowed in recent decades. Based on recent resource assessments, the largest opportunity to expand hydropower in the United States is from new stream-reach development (i.e., new hydropower development along stream-reaches that do not currently have hydroelectric facilities or other forms of infrastructure, such as dams). Roughly 75% of identified new stream-reach development potential is from low-head sites (less than 30 ft of head), which typically suffer from smaller power densities and higher normalized costs, given economies of scale. Hydropower developers and other stakeholders are thus interested in strategies to reduce initial capital costs while practicing sustainable development to maximize environmental compatibility with minimal disruption to natural aquatic life, sediment, and water flows. Historically, civil works have represented a significant cost driver for new hydropower development, with the foundation system representing a major cost component and source of uncertainty. The foundation system is the collection of engineered structural features (e.g. cutoff trenches, walls, grouting, anchors) constructed at or below the preconstruction ground surface that interfaces between the overlying structures (superstructures) and the bed material below (subsurface). Development of a hydropower foundation system must consider the various characteristics of the surrounding stream environment and subsurface while adhering to the engineering requirements of the superstructure that it supports. The care of water, excavation, and other construction activities are important features of foundation design and construction. The design and construction cost of the foundation system is largely dependent on the site geology and riverbed composition and is influenced by the level of geotechnical assessment required and conducted. Thus, a hydropower facility’s geotechnical foundation is often highly site-specific, with proper site selection and assessment being important to project success. The foundation system is designed to provide structural stability (of the foundation and dam), limit seepage, ensure public safety, and maintain functionality for the project life, during both construction and facility operations. Inadequate foundation or dam design can result in dam failure and the uncontrolled release of significant volumes of water, which could cause a high number of casualties and extensive property damage downstream of the failure. According to the Association of State Dam Safety Officials, approximately 30% of all historical dam failures in the United States are attributed to foundation or abutment defects, and another 20% are attributed to piping or seepage through the embankment, foundation, or abutment. To ameliorate these safety considerations, foundations often require massive amounts of construction material (e.g., grout, concrete, engineered dam fill) and long construction times. Foundation design also requires significant analysis prior to construction because the initial in-stream and abutment subsurface conditions are site-specific, and sufficient data for them often are lacking. Current practice requires on-site assessment, using expensive drilling and invasive and non-invasive investigation methods, to determine the expected cost of foundation material and treatment. Additionally, foundation construction often requires site dewatering (and other care of water activities), which involves constructing temporary diversion structures upstream and often downstream, called cofferdams, and water diversion systems that route water around the construction site. Cofferdams and water diversion systems can drastically increase construction costs and contribute to environmental disruption, including modification of flow patterns and benthic habitats. Given the technical, economic, and environmental challenges associated with hydropower foundations, opportunities exist to improve the current state of practice and to develop new and innovative solutions to challenges frequently encountered with traditional approaches. With this understanding, it is critically important to understand and document the current state of practice for hydropower geotechnical foundations, identify key challenges, and define opportunities for innovative solutions. To this end, this report documents the current state of practice across the three main phases of geotechnical foundation development: (1) geotechnical site assessment, (2) design, and (3) construction for hydropower systems. It also describes the major challenges with conventional approaches and identifies opportunities for innovation to reduce hydropower foundations costs, timelines, and risks. Key takeaways from this report include the following: Approximately 80% of available low-head sites are expected to have foundations on soil beds rather than rock beds, suggesting that rockfill and earthfill dams may be the most cost-effective conventional dam type for new projects.; Geotechnical and geologic investigation activities are time-consuming and expensive but are essential to define the parameters and criteria needed for foundation design.; Certain riverbed soil and bedrock types present significant technical challenges or require expensive foundation construction, which can prove financially prohibitive for low-head project development.; Modular hydropower design and prefabricated modular foundations represent a promising but unproven paradigm for new hydropower development. Design and construction approaches using optimized and highly repeatable, reliable components would benefit project cost, time, and risk but require additional research and development.; Temporary construction features for foundations, including cofferdams, water diversion, and water control systems, can prove costly and have inherent construction risk.; For economically viable development, hydropower geotechnical foundations should be limited to 4 to 15% of the project’s total initial capital costs. Many proposed projects have experienced cost overruns attributable to foundation difficulties or surprises during construction. These overruns may have been due to inadequate investigations, lack of adequate engineering effort to tailor the structures to site geology and topography, and/or contractual terms, among other considerations.; Challenges for hydropower foundations and opportunities for innovative technology solutions are identified in the following areas (consistent with the three main phases of foundation development): Geotechnical site assessment, Foundation design and materials, Construction methods and technology. Ultimately, this report aims to provide information about geotechnical foundations for low-head hydropower and to motivate transformative technologies to support hydropower growth.

13 HYDRO ENERGY↗
DOE OSTI2021

Discovering Hidden Geothermal Signatures using Unsupervised Machine Learning

Discovering hidden geothermal resources is a very challenging task. It requires the mining of large datasets, including various diverse data attributes representing subsurface hydrogeological and geothermal conditions. The commonly used Play Fairway Analysis (PFA) typically relies on subject-matter expertise to analyze site or regional data to estimate geothermal conditions and prospectivity. Here, we demonstrate an alternative approach based on machine learning (ML) to process a geothermal dataset of Southwest New Mexico (SWNM). The study region includes low- and medium-temperature hydrothermal systems. However, most of these systems are poorly characterized because of insufficient existing data and limited past explorative studies. This study aims to discover hidden patterns and relationships in the SWNM geothermal dataset to better understand regional hydrothermal conditions. This is achieved by applying an unsupervised machine learning algorithm based on non-negative matrix factorization coupled with customized k-means clustering (NMFk). NMFk can automatically identify (1) hidden (latent) signatures characterizing datasets, (2) the optimal number of these signatures, (3) dominant data attributes associated with each signature, and (4) spatial distribution of the extracted signatures. Here, NMFk is applied to analyze 18 geological, geophysical, hydrogeological, geothermal attributes at 44 locations in SWNM. NMFk successfully finds data patterns and identifies the spatial associations of hydrothermal signatures with the four physiographic provinces in SWNM (Colorado Plateau, Volcanic Field, Basin and Range, and the Rio Grande rift). The algorithm identified up to 5 hydrothermal signatures in the SWNM datasets that differentiate between low- and medium-temperature hydrothermal systems in different provinces. Also, the algorithm identifies two medium-temperature hydrothermal systems in SWNM that require further exploration for geothermal resource development. Based on our analyses, 12 of the attributes are important to identify medium-temperature hydrothermal systems, and the remaining six attributes are critical to characterize low-temperature hydrothermal systems. Based on the obtained results, we identify potential physiographic provinces for further exploration to characterize them as geothermal resources. The resulting NMFk model can be applied to predict geothermal conditions and their uncertainties at new SWNM locations based on limited data from unexplored areas.

58 GEOSCIENCES↗
DOE OSTI2025

Projected Urban Morphology of the Los Angeles Area by the Year 2100

This dataset provides projections of urban building morphologies for the Los Angeles urban area at 30-meter spatial resolution. It contains 192 raster files that detail two primary building attributes: building footprint fractions (ranging from 0 to 1) and average building heights (ranging from 0 to 75 meters). The projections account for a wide range of future pathways, covering two Shared Socioeconomic Pathway (SSP) scenarios (SSP3 and SSP5), two population scenarios, two developed land intensification scenarios, and four distinct levels of intensification. The dataset was created using dual Generative Adversarial Networks (GANs) trained on 2015 land cover and building properties from the National Land Cover Database (NLCD) and Model America datasets. Supporting information on the dataset has been described in the LAUrbanAreaMorphologyProjections2100_README.txt file.

Pandey, Bhartendu↗
NASA NTRS1988

The 2.5-12 micrometers spectrum of comet Halley from the IKS-VEGA experiment

The infrared instrument IKS flown on board the VEGA space probes was designed for the detection of emission bands of parent molecules, and for a measurement of the size and temperature of the thermal emitting nuclear region. The instrument had three channels with cooled detectors: an "imaging channel" designed to modulate the signal of the nucleus and two spectroscopic channels operating at 2.5-5 and 6-12 micrometers, respectively, equipped with circular variable filters of resolving power approximately 50. This paper presents and discusses the results from the spectral channels. On VEGA 1, usable spectra were obtained at distances D from the comet nucleus ranging from 250,000 to 40,000 km corresponding to fields of view 4000 and 700 km in diameter, respectively. The important internal background signal caused by the instrument itself, which could not be cooled, had to be eliminated. Since no sky chopping was performed, we obtain difference spectra between the current spectrum and a reference spectrum with little or no cometary signal taken at the beginning of the observing sequence (D approximately 200,000 km). Final discrimination between cometary signal and instrumental background is achieved using their different time evolution, since the instrumental background is proportional to the slow temperature drift of the instrument, and the cometary signal due to parent molecules or dust grains is expected to vary in first order as D-1. The 2.5-5 micrometers IKS spectra definitely show strong narrow signals at 2.7 and 4.25 micrometers, attributed to the nu 3 vibrational bands of H2O and CO2, respectively, and a broader signal in the region 3.2-3.5 micrometers, which may be attributed to CH-bearing molecules. All these signals present the expected D-1 intensity variation. Weaker emission features at 3.6 and 4.7 micrometers could correspond to the nu 1 and nu 5 bands of H2CO and the (1 - 0) band of CO, respectively. Molecular production rates are derived from the observed emissions, assuming that they are due to resonance fluorescence excited by the Sun's infrared radiation. For the strong bands of H2O and CO2, the rovibrational lines are optically thick, and radiative transfer is taken into account. We derive production rates, at the moment of the VEGA 1 flyby, of approximately 10(30) sec-1 for H2O, approximately 2.7 x 10(28) sec-1 for CO2, approximately 5 x 10(28) sec-1 for CO, and 4 x 10(28) sec-1 for H2CO, if attributions to CO and H2CO are correct. The production rate of carbon atoms in CH-bearing molecules is approximately 9 x 10(29) sec-1 assuming fluorescence of molecules in the gas phase, but could be much less if the 3.2-3.5 micrometers emission is attributed to C-H stretch in polycyclic aromatic hydrocarbons or small organic grains. In addition, marginal features are present at 4.85 and 4.45 micrometers, tentatively attributed to OCS and molecules with the CN group, respectively. Broad absorption at 2.8-3.0 micrometers, as well as a narrow emission at 3.15 micrometers, which follow well the D-1 intensity variation, might be due to water ice. Emission at 2.8 micrometers is also possibly present, and might be due to OH created in vibrationally excited states after water photodissociation. The 6-12 micrometers spectrum does not show any molecular emission, nor emission in the 7.5-micrometers region. The spectrum is dominated by silicate emission showing a double structure with maxima at 9.0 and 11.2 micrometers, which suggests the presence of olivine.

NASA Discipline Number 52-10↗
NASA NTRS2009

Influence Diagram Use With Respect to Technology Planning and Investment

Influence diagrams are relatively simple, but powerful, tools for assessing the impact of choices or resource allocations on goals or requirements. They are very general and can be used on a wide range of problems. They can be used for any problem that has defined goals, a set of factors that influence the goals or the other factors, and a set of inputs. Influence diagrams show the relationship among a set of results and the attributes that influence them and the inputs that influence the attributes. If the results are goals or requirements of a program, then the influence diagram can be used to examine how the requirements are affected by changes to technology investment. This paper uses an example to show how to construct and interpret influence diagrams, how to assign weights to the inputs and attributes, how to assign weights to the transfer functions (influences), and how to calculate the resulting influences of the inputs on the results. A study is also presented as an example of how using influence diagrams can help in technology planning and investment. The Space Propulsion Synergy Team (SPST) used this technique to examine the impact of R&D spending on the Life Cycle Cost (LCC) of a space transportation system. The question addressed was the effect on the recurring and the non-recurring portions of LCC of the proportion of R&D resources spent to impact technology objectives versus the proportion spent to impact operational dependability objectives. The goals, attributes, and the inputs were established. All of the linkages (influences) were determined. The weighting of each of the attributes and each of the linkages was determined. Finally the inputs were varied and the impacts on the LCC determined and are presented. The paper discusses how each of these was accomplished both for credibility and as an example for future studies using influence diagrams for technology planning and investment planning.

Levack, Daniel J. H.↗
DOE OSTI2021

A simplified integrated framework for predicting the economic impacts of feedstock variations in a catalytic fast pyrolysis conversion process

Feedstock attributes of lignocellulosic biomass, such as particle size, compositional makeup, and moisture content, can vary substantially even within pre-processed materials and have a significant effect on conversion in fast pyrolysis-based processes. However, the economic impacts of these attributes are not well understood. To address this, biomass deconstruction phenomena captured with a versatile particle-scale simulation were linked to techno-economic impacts via reduced-order models. Parametric analysis of the particle-scale model, which was validated using literature data, was used in combination with multiple linear regression models to develop correlations between feedstock attributes and yields of pyrolysis oil, gas, and char. Yields were then correlated with the minimum fuel selling price (MFSP) using a techno-economic model, bridging the gap between physics-based biomass conversion simulations and predictions of MFSP for a catalytic fast-pyrolysis process. Empirical correlations derived from the literature regarding the impact of mineral matter (ash) on oil yield were also considered. The model correlations deployed in the integrated framework capture the impacts of variation in feedstock attributes on the MFSP. Variations in ash were shown to have the biggest impact, varying MFSP by -13%/+22% due to catalytic effects and lower relative amounts of convertible lignocellulosic material. It was also found that, if ash can be controlled to low levels, the increased extractives in forest residues can help compensate for some yield losses associated with increased ash. As a result, other inputs considered (particle size, moisture content, and reactor temperature) had relatively negligible effects on process economics within the ranges analyzed considering particle-scale effects alone.

BIOMASS FUELS↗
DOE OSTI2021

A comparison between residential relocation timing of Sydney and Chicago residents: A Bayesian survival analysis

We report that understanding households' behaviour in residential relocation timing is of great importance in the field of transport engineering and economics. This research aims to develop a residential relocation model by considering the potential dynamic impacts of other households' decisions and variables, including economic and demographic attributes, housing features, intra-household decision-making structures, travel mode choice, and other life-course attributes. A multivariate parametric survival model with both fixed and time-varying covariates is developed. To the best of the authors' knowledge, this study is the first paper in the literature of residential relocation timing to propose the use of a Bayesian model in contrast to the widely used classic frequentist approach and have conducted a discussion on its advantages. An emerging residential relocation dataset collected for two cities in Australia and the USA (Sydney and Chicago cities) has been used, which covers residence, vehicle ownership, occupation, education, economic and demographic attributes of respondents. A comprehensive comparison between the results of two cities and a comparison between two Bayesian and frequentist approaches are made. This study confirms the impact of life-course variables, intra-household decision-making behaviours, and sociodemographic attributes on home mobility. According to the model outputs, the accelerating or decelerating impact of explanatory variables on the relocation timing has been almost the same in the two cities. The Bayesian model was confirmed to have some advantages over the frequentist model, including being straightforward to interpret, availability of making inferences on the results, and ease of handling complex models, and optimisation convergence complexities.

99 GENERAL AND MISCELLANEOUS↗
DOE OSTI2022

Discovering hidden geothermal signatures using non-negative matrix factorization with customized k-means clustering

Discovery of hidden geothermal resources is challenging. It requires the mining of large datasets with diverse data attributes representing subsurface hydrogeological and geothermal conditions. The commonly used play fairway analysis approach typically incorporates subject-matter expertise to analyze regional data to estimate geothermal characteristics and favorability. We demonstrate an alternative approach based on machine learning (ML) to process a geothermal dataset from southwest New Mexico (SWNM). The study region includes low- and medium-temperature hydrothermal systems. Several of these systems are not well characterized because of insufficient existing data and limited past explorative work. This study discovers hidden patterns and relations in the SWNM geothermal dataset to improve our understanding of the regional hydrothermal conditions and energy-production favorability. This understanding is obtained by applying an unsupervised ML algorithm based on non-negative matrix factorization coupled with customized k-means clustering (NMFk). NMFk can automatically identify (1) hidden signatures characterizing analyzed datasets, (2) the optimal number of these signatures, (3) the dominant data attributes associated with each signature, and (4) the spatial distribution of the extracted signatures. Here, in this study, NMFk is applied to analyze 18 geological, geophysical, hydrogeological, and geothermal attributes at 44 locations in SWNM. Using NMFk, we find data patterns and identify the spatial associations of hydrothermal signatures within two physiographic provinces (Colorado Plateau and Basin and Range) and two sub-regions of these provinces (the Mogollon-Datil volcanic field and the Rio Grande rift) in SWNM. The ML algorithm extracted five hydrothermal signatures in the SWNM datasets that differentiate between low (<90°C) and medium (90-150°C)-temperature hydrothermal systems. The algorithm also suggests that the Rio Grande rift and northern Mogollon-Datil volcanic field are the most favorable regions for future geothermal resource discovery. NMFk also identified critical attributes to identify medium-temperature hydrothermal systems in the study area. The resulting NMFk model can be applied to predict geothermal conditions and their uncertainties at new SWNM locations based on limited data from unexplored regions. The code to execute the performed analyses as well as the corresponding data can be found at https://github.com/SmartTensors/GeoThermalCloud.jl.

15 GEOTHERMAL ENERGY↗
DOE OSTI2021

Elucidating Cycling Rate-Dependent Electrochemical Strains in Sodium Iron Phosphate Cathodes for Na-ion Batteries

Battery electrodes materials undergo significant mechanical instabilities which affects their longevity and exert rate-limitations during the cycling process. In this study, we investigate the rate-dependent mechanical response of sodium iron phosphate (NaFePO4, NFP) cathodes during Na intercalation via galvanostatic cycling at different rates by employing digital image correlation, electrochemical methods, and mathematical model. The mechanical behaviour of the electrode shows strong dependance on the applied scan rate. At slower rates, electrode shows asymmetrical strain generation between anodic and cathodic cycles, which is attributed to the formation of cathode-electrolyte interface layers. The electrode undergoes smaller strain generation when cycled at slower rates when the same amount of Na ions is removed or inserted into the electrode. A mathematical model was developed to predict strain evolution in the composite electrode as well as the concentration profile of the Na ions in the electrode particles. Rate-dependent and time dependent factors on the strain generation in the electrode are attributed to the capacity-dependent intercalation strains, rate-dependent mismatch strains, and time-dependent irreversible strains. The combination of in situ strain measurements with the analytical model provided new insight into the electrochemically induced mechanical deformations in Na-ion cathode electrodes.

Ozdogru, Bertan↗
DOE OSTI2016

The nature of nano-sized precipitates in ferritic/martensitic steel P92 produced by thermomechanical treatment

Thermomechanical treatment (TMT) can effectively improve the mechanical properties of high-Cr ferritic/martensitic (F/M) steels, which has been mainly attributed to a dense dispersion of nano-sized precipitates. Precipitate phases in high-Cr F/M steels produced by TMT require further investigations. Precipitates in commercial F/M steel P92 produced by a TMT process, warm-rolled at 650 °C plus tempered at 650 °C for 1 h, were investigated by transmission electron microscopy. Nano-sized precipitates with a high number density in the steel after the TMT were found to be Cr-rich M{sub 2}(C,N) carbonitride, rather than MX or M{sub 23}C{sub 6} phase. The M{sub 2}(C,N) carbonitride has a hexagonal lattice with the lattice parameters about a/c = 0.299/0.463 nm. These M{sub 2}(C,N) carbonitrides with a typical composition of (Cr{sub 0.85}V{sub 0.06}Fe{sub 0.06}Mo{sub 0.03}){sub 2}(C,N) have an average diameter smaller than 30 nm, and mainly distribute on dislocations and at the boundaries of equiaxed ferrite grains in the TMT steel. The TMT process inhibits the precipitation of M{sub 23}C{sub 6} and M{sub 5}C{sub 2} phases. Enhanced creep properties of the P92 steel after the TMT, as reported previously, were considered to be mainly attributed to plenty of nano-sized Cr-rich M{sub 2}(C,N) carbonitrides produced by the TMT rather than to MX and M{sub 23}C{sub 6} precipitates. - Graphical abstract: TEM micrographs of precipitates on extraction carbon replicas prepared from ferritic/martensitic (F/M) steel P92. (a) After conventional heat treatment, normalized at 1050 °C for 30 min plus tempered at 765 °C for 1 h. (b) After a thermomechanical treatment (TMT), warm-rolled at 650 °C plus tempered at 650 °C for 1 h. Nano-sized precipitates with a high number density in the steel produced by the TMT were found to be Cr-rich M{sub 2}(C,N) carbonitride, rather than MX or M{sub 23}C{sub 6} phase. The TMT process inhibits the precipitation of M{sub 23}C{sub 6} and M{sub 5}C{sub 2} phases. Enhanced creep properties of the steel by the TMT are mainly attributed to plenty of nano-sized Cr-rich M{sub 2}(C,N) carbonitrides, rather than to MX and M{sub 23}C{sub 6} precipitates. It is suggested that plenty of nano-sized Cr-rich M{sub 2}(C,N) carbonitrides produced by the TMT are more helpful to improve the creep properties of the steel than M{sub 23}C{sub 6} plus MX precipitates obtained by the conventional heat treatment. - Highlights: •Carbon replicas were used for precisely identifying nano-sized phases in steel produced by TMT. •Densely nano-sized precipitates in P92 steel after TMT were found to be Cr-rich M{sub 2}(C,N) phase. •Fine precipitates produced by TMT can be M{sub 2}X phase instead of MX and/or M{sub 23}C{sub 6} phase. •Enhanced creep properties of P92 steel by TMT is attributed to fine M{sub 2}X, rather than to MX and M{sub 23}C{sub 6}. •TMT involving a tempering at 650 °C inhibits the formation of M{sub 23}C{sub 6}/M{sub 5}C{sub 2} phases in high-Cr steels.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Effects of size reduction on microstructural, optical, vibrational, magnetic and photocatalytic properties of ZnO nanocrystals

Highlights: • ZnO nanocrystals of different sizes 4–19 nm, thus different S/V ratios synthesized. • Lattice strain and lattice volume increase with size reduction. • Raman spectra show enhanced surface effects with phonon mode disappearance. • ESR shows exchange interaction; VSM shows surface originated ferromagnetism. • Photocatalysis is less affected with size reduction and surface enhancement. - Abstract: ZnO nanocrystals were synthesized in the size range 4 nm–19 nm by chemical co-precipitation method and extensively characterized by various techniques. Size control was achieved by changing the concentration of ME that acted as the capping agent. Lattice strain and lattice volume were found to increase with the decrease in crystallite size that could be attributed to an enhanced influence of surface atoms. Raman spectroscopy provided evidence of enhancement of surface influence and reduction of crystallinity with the observation of decrease in E{sub 2}{sup high} phonon mode intensity with a decrease in crystallite size. Electron spin resonance spectra revealed the presence of exchange interaction as well as presence of lattice disorder. Vibrating sample magnetometry results showed that M-H curves exhibit hysteresis loops which confirmed the ferromagnetic nature of the nanocrystals and it could be attributed to the interaction between localized electron spins resulting from oxygen vacancies at the surface. Blue shift of the UV–Visible absorption spectra was observed with decrease in crystallite size, which could be attributed to quantum confinement effect. Room temperature photoluminescence spectra were recorded under UV light excitation, which showed emission of different colours (light violet, violet, blue and green) in the visible region, attributable to the presence of various types of defects such as zinc interstitial, zinc vacancy and oxygen vacancy in the ZnO nanocrystals. Photodegradation of aqueous methylene blue by the ZnO nanocrystals was performed under simulated sunlight irradiation. There was a very small increase in efficiency of photodegradation with size reduction, which showed that there was no significant change in surface defects with size reduction in the nanocrystals despite the surface enhancement. A mechanism for photocatalysis involving defect states has been proposed.

77 NANOSCIENCE AND NANOTECHNOLOGY↗