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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 739 records · Page 41
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Nanoscale Compositional Mapping of Commercial LiNi 0.8 Co 0.15 Al 0.05 O 2 Cathodes Using Atom Probe Tomography

Nickel-rich cathodes provide improved specific capacity that lead to higher gravimetric energy density, critical for electric vehicles. However, poor long-term capacity retention at elevated temperatures/high C-rates (the rate of charge and discharge on a battery) stem from material issues: surface phase changes, corrosive side reactions with the electrolyte, ion dissolution and propagation of cracks. Introducing dopants, developing nanoscale surface coatings and graded core-shell structures have all improved the electrochemical performance of nickel-rich cathodes. However, a material level understanding on the effect of Li composition and distribution in Ni-rich cathodes is limited, due to a lack of characterization methods available that can directly image Li at the nanoscale. Hence, it is critical to establish methods such as atom probe tomography (APT), having both nanometer scale spatial resolution and high compositional sensitivity to quantitatively analyze battery cathodes. To fully realize its potential as a method for quantitative compositional analysis of commercial Li-ion batteries, we provide a comprehensive description of the challenges in sample preparation and analyze the dependency of the analysis parameters, specifically laser pulse energy on the measured stoichiometry of elements in a high Ni content cathode material; LiNi 0.8 Co 0.15 Al 0.05 O 2 (NCA). In this work, our findings show the stoichiometry variations cannot be explained by charge state ratios or Ga implantation damage alone during FIB preparation, indicating that additional factors such as crystallographic orientation may need to be considered to achieve quantitative nanoscale compositional analysis of such battery cathodes using APT.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Transportation Hub Infrastructure Expansion: Decision Support Under Uncertainty

The Athena project (www.athena-mobility.org) has worked to investigate the relationship between the Dallas-Fort Worth Airport (DFW) and the greater Dallas area in order to better understand and therefore better inform future decision-making regarding the critical infrastructure that influence mobility between the airport and the city. Through this work, infrastructure related to curbside pickup and drop-off, parking, public transit, and the road network congestion were identified as critical to the operation of the DFW transportation hub. The infrastructure analysis and expansion aspect of the Athena project is focused on the restructuring of the CTA curb as a hierarchical curb and the building or repurposing of parking infrastructure as the interplay between these two areas. Many sources of uncertainty exist that may impact future airport and transportation hub operations, such as passenger volume growth, population demographic changes over time, electric vehicle (EV) adoption rates, and autonomous vehicle (AV) adoption rates. Due to these sources of uncertainty, we have selected for our research a modeling framework that can capture various types of uncertainty and hedge against those uncertainties in the optimization process. We analyze road network and curb congestion, the rise of transportation networking companies, trends in parking usage, existing policies around this infrastructure, airport revenue streams, and other contributing factors to enable infrastructure decision making with less uncertainty. To accomplish this wholistic analysis, we have developed a novel multi-stage, multi-period stochastic optimization model which considers the airport's decisions from 2025-2045 under different possible future macro trajectories and day-to-day variations in operational conditions captured as "annual representation of operations" scenarios with respective probabilities. This model has also been designed to leverage the outputs of various efforts under the Athena project to create a combined decision framework for infrastructure decisions. These various efforts include the route optimization model, the ASPIRES simulation, the mode choice model, and the SUMO traffic simulation. Our computational experiments of this system at scale have resulted in a working version of our infrastructure model which enables the explicit representation and consideration of various sources of uncertainty in the decision process to enable robust, flexible decision-making. This model has been effectively run on NREL's HPC system, Eagle, with large numbers of stochastic scenarios and shows promise as a scalable tool for robust consideration of uncertainties in airport planning. We have tested our model using 30,240 operational circumstances in total, resulting in a problem with more 200 million variables. This model was solved in several different configurations, and a workflow to simulate the performance of the infrastructure model results was developed and deployed. In general, our results indicate that a combination of remote parking, remote curb infrastructure, and dynamic pricing can generate revenue, reduce emissions, accommodate emerging technologies such as AVs and EVs, and manage airport passenger growth over time. We note the success of the proposed strategy depends on the data collection and forecasting abilities of DFW. We have also seen that the AV adoption by TNCs might necessitate larger amounts of remote curb. The results of this work inform strategies for airport infrastructure decision making, as well as demonstrate the value of an adaptable model, but also indicate that there are avenues remaining where further research would be of value.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2022

Subgrid-scale horizontal and vertical variation of cloud water in stratocumulus clouds: a case study based on LES and comparisons with in situ observations

Abstract. Stratocumulus clouds in the marine boundary layer cover a large fraction of ocean surface and play an important role in the radiative energy balance of the Earth system. Simulating these clouds in Earth system models (ESMs) has proven to be extremely challenging, in part because cloud microphysical processes such as the autoconversion of cloud water into precipitation occur at scales much smaller than typical ESM grid sizes. An accurate autoconversion parameterization needs to account for not only the local microphysical process (e.g., the dependence on cloud water content qc and cloud droplet number concentration Nc) but also the subgrid-scale variability of the cloud properties that determine the process rate. Accounting for subgrid-scale variability is often achieved by the introduction of a so-called enhancement factor E. Previous studies of E for autoconversion have focused more on its dependence on cloud regime and ESM grid size, but they have largely overlooked the vertical dependence of E within the cloud. In this study, we use a large-eddy simulation (LES) model, initialized and constrained with in situ and surface-based measurements from a recent airborne field campaign, to characterize the vertical dependence of the horizontal variation of qc in stratocumulus clouds and the implications for E. Similar to our recent observational study (Zhang et al., 2021), we found that the inverse relative variance of qc, an index of horizontal homogeneity, generally increases from cloud base upward through the lower two-thirds of the cloud and then decreases in the uppermost one-third of the cloud. As a result, E decreases from cloud base upward and then increases towards the cloud top. We apply a decomposition analysis to the LES cloud water field to understand the relative roles of the mean and variances of qc in determining the vertical dependence of E. Our analysis reveals that the vertical dependence of the horizontal qc variability and enhancement factor E is a combined result of condensational growth throughout the lower portion of the cloud and entrainment mixing at cloud top. The findings of this study indicate that a vertically dependent E should be used in ESM autoconversion parameterizations.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

Global analysis of SBP gene family in Brachypodium distachyon reveals its association with spike development

SQUAMOSA-promoter binding like proteins (SBPs/SPLs) are plant specific transcription factors targeted by miR156 and involved in various biological pathways, playing multi-faceted developmental roles. This gene family is not well characterized in Brachypodium. We identified a total of 18 SBP genes in B. distachyon genome. Phylogenetic analysis revealed that SBP gene family in Brachypodium expanded through large scale duplication. A total of 10 BdSBP genes were identified as targets of miR156. Transcript cleavage analysis of selected BdSBPs by miR156 confirmed their antagonistic connection. Alternative splicing was observed playing an important role in BdSBPs and miR156 interaction. Characterization of T-DNA Bdsbp9 mutant showed reduced plant growth and spike length, reflecting its involvement in the spike development. Expression of a majority of BdSBPs elevated during spikelet initiation. Specifically, BdSBP1 and BdSBP3 differentially expressed in response to vernalization. Differential transcript abundance of BdSBP1, BdSBP3, BdSBP8, BdSBP9, BdSBP14, BdSBP18 and BdSBP23 genes was observed during the spike development under high temperature. Co-expression network, protein–protein interaction and biological pathway analysis indicate that BdSBP genes mainly regulate transcription, hormone, RNA and transport pathways. Our work reveals the multi-layered control of SBP genes and demonstrates their association with spike development and temperature sensitivity in Brachypodium.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2021

Greenhouse gas mitigation strategies and opportunities for agriculture

To cope with increasing demands for food, feed, and energy along with environmental challenges due to climate change, the agricultural sector has a unique opportunity to meet sustainable development goals set by the United Nations through innovative and regenerative agriculture practices that enhance agricultural productivity, ecosystem services, and human well-being simultaneously. Among many sustainability metrics to measure agriculture's impacts on sustainability and contribution to its improvements, we focus on the greenhouse gas (GHG) emissions from the agricultural sector as a key environmental indicator to assess several GHG mitigation practices from the perspective of life-cycle analysis applied to agriculture. In this work, we first analyze the key factors contributing to farming GHG emissions and then identify a range of GHG mitigation strategies, such as optimizing farm fertilizer/chemical inputs, manufacturing low-carbon fertilizer/chemical, reducing on-farm energy/fuel consumption, and increasing soil carbon stocks. Furthermore, we elaborate on how these strategies can be successfully implemented to different scales of farming through policies and incentives and better quantification and verification schemes for effective policies and incentives. Finally, we present the holistic evaluation of agricultural GHG emissions in terms of landscape management approaches and provide ecosystem services to address social and economic issues.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Explainability and extrapolation of machine learning models for predicting the glass transition temperature of polymers

Abstract Machine learning (ML) offers promising tools to develop surrogate models for polymers' structure–property relations. Surrogate models can be built upon existing polymer data and are useful for rapidly predicting the properties of unknown polymers. The accuracy of such ML models appears to depend on the feature space representation of polymers, the range of training data, and learning algorithms. Here, we establish connections between these factors for predicting the glass transition temperature (T g ) of polymers. Our analysis suggests linear models with fewer fitting parameters are as accurate as nonlinear models with many hidden and unexplainable parameters. Also, the performance of a monomer topology‐based ML model is found to be qualitatively identical to that of a physicochemical descriptor‐based ML model. We find that the ML models's performance in the extrapolative region is enhanced as the property range of the training data increases. Moreover, we establish newT g – polymer chemistry correlations via ML. Our work illustrates how ML can advance the fundamental understanding of polymer structure–property correlations and its efficacy for extrapolation problems.

Polymer Science↗
DOE OSTI2021

Distribution and speciation of Sb and toxic metal(loid)s near an antimony refinery and their effects on indigenous microorganisms

Although several studies have investigated the effects of Sb contamination on surrounding environments and indigenous microorganisms, little is known about the effect of co-contamination of Sb and toxic metal(loid)s. In this study, the occurrence of Sb and other toxic metal(loid)s near an operating Sb refinery and near-field landfill site were investigated. Topsoil samples near the refinery had high Sb levels (~3250 mg kg -1 ) but relatively low concentrations of other toxic metal(loid)s. However, several soil samples taken at greater depth from the near-field landfill site contained high concentrations of As and Pb, as well as extremely high Sb contents (~21,400 mg kg -1 ). X-ray absorption fine structure analysis showed that Sb in the soils from both sites was present as Sb(V) in the form of tripuhyite (FeSbO 4 ), a stable mineral. Three-dimensional principal coordinate analysis showed that microbial community compositions in samples with high toxic metal(loid)s concentrations were significantly different from other samples and had lower microbial populations (~10 4 MPN g -1 ). Sequential extraction results revealed that Sb is present primarily in the stable residual fraction (~99 %), suggesting low Sb bioavailability. Finally, however, microbial redundancy analysis suggested that the more easily extractable Pb might be the major factor controlling microbial community compositions at the site.

63 RADIATION, THERMAL, AND OTHER ENVIRON. POLLUTAN↗
DOE OSTI2025

Exploring the Potential of Rainwater Harvesting for Cooling Towers: A Systematic Review and Regional Feasibility Assessment

Water scarcity has driven interest in rainwater harvesting, especially for U.S. industries like power and manufacturing, which dedicate a large percentage of their water needs to cooling towers. This paper provides a comprehensive systematic review of studies on the use of rainwater in cooling tower applications, along with an assessment of the regional feasibility of integrating RWH in U.S. manufacturing cooling towers. The systematic review examines the technical, economic, environmental, and policy feasibility of utilizing harvested rainwater, and the regional feasibility analysis evaluates the practical implementation of RWH in manufacturing cooling towers, considering factors such as regional RWH potential, water costs, state policies, and the industrial water use of manufacturing facilities per state. This study supports the hypothesis that RWH for cooling towers is technically feasible, economically viable, and environmentally beneficial. Harvested rainwater is naturally less conductive and soft, and rainwater reuse minimizes the ecological footprint. Supportive state policies, regional RWH potential, and rising water costs across the U.S. are important variables that may impact RWH adoption. The review highlights rooftop RWH as the most studied method and notes that implementing RWH requires infrastructure changes and filtration techniques. While initial investment costs may be high, operational and maintenance costs are low, making RWHS economically feasible over time. Regions with higher water costs and supportive policies are more likely to benefit from RWH adoption. The study provides a foundation for understanding the potential for using RWH in industrial cooling towers.

Cooling towers↗
DOE OSTI2023

Scenario Discovery Analysis of Drivers of Solar and Wind Energy Transitions Through 2050

Deep human-Earth system uncertainties and strong multi-sector dynamics make it difficult to anticipate which conditions are most likely to lead to higher or lower adoption of renewable energy, and models project a broad range of future solar and wind energy shares across future scenarios. To elucidate these dynamics, we explore a large data set of scenarios simulated from the Global Change Analysis Model (GCAM) and use scenario discovery to identify the most significant factors affecting solar and wind adoption by mid-century. We generated a data set of over 4,000 scenarios from GCAM by varying 12 different socioeconomic factors at high and low levels, including assumptions about future energy demand, resource costs, and fossil fuel emissions paths, as well as specific technology assumptions including wind and solar backup requirements and storage costs. Using scenario discovery, we assess the most important factors globally and regionally in creating high fractions of solar and wind energy and explore interconnected effects on other systems including water and non-CO 2 emissions. Globally and regionally, we found that solar and wind-related technology costs were the primary drivers of high wind and solar energy adoption, though a few regions depend heavily on other parameters like carbon capture and storage costs, population and gross domestic product trajectories, and fossil fuel costs. We also identify four key paths to high solar and wind energy by mid-century and discuss their tradeoffs in terms of other outcomes.

14 SOLAR ENERGY↗
DOE OSTI2024

Spatially and Temporally Detailed Water and Carbon Footprints of U.S. Electricity Generation and Use

Electricity generation in the United States entails significant water usage and greenhouse gas emissions. However, accurately estimating these impacts is complex due to the intricate nature of the electric grid and the dynamic electricity mix. Existing methods to estimate the environmental consequences of electricity use often generalize across large regions, neglecting spatial and temporal variations in water usage and emissions. Consequently, electric grid dynamics, such as temporal fluctuations in renewable energy resources, are often overlooked in efforts to mitigate environmental impacts. The U.S. Department of Energy (DOE) has initiated the development of resilient energyshed management systems, requiring detailed information on the local electricity mix and its environmental impacts. This study supports DOE's goal by incorporating geographic and temporal variations in the electricity mix of the local electric grid to better understand the environmental impacts of electricity end users. We offer hourly estimates of the U.S. electricity mix, detailing fuel types, water withdrawal intensity, and water consumption intensity for each grid balancing authority through our publicly accessible tool, the Water Integrated Mapping of Power and Carbon Tracker (Water IMPACT). While our primary focus is on evaluating water intensity factors, our dataset and programming scripts for historical and real-time analysis also include evaluations of carbon dioxide (equivalence) intensity within the same modeling framework. This integrated approach offers a comprehensive understanding of the environmental footprint associated with electricity generation and use, enabling informed decision-making to effectively reduce Scope 2 water usage and emissions.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2022

Intermediate polaronic charge transport in organic crystals from a many-body first-principles approach

Abstract Charge transport in organic molecular crystals (OMCs) is conventionally categorized into two limiting regimes − band transport, characterized by weak electron-phonon (e-ph) interactions, and charge hopping due to localized polarons formed by strong e-ph interactions. However, between these two limiting cases there is a less well understood intermediate regime where polarons are present but transport does not occur via hopping. Here we show a many-body first-principles approach that can accurately predict the carrier mobility in this intermediate regime and shed light on its microscopic origin. Our approach combines a finite-temperature cumulant method to describe strong e-ph interactions with Green-Kubo transport calculations. We apply this parameter-free framework to naphthalene crystal, demonstrating electron mobility predictions within a factor of 1.5−2 of experiment between 100 and 300 K. Our analysis reveals the formation of a broad polaron satellite peak in the electron spectral function and the failure of the Boltzmann equation in the intermediate regime.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Role of uncertainties in protecting ecological resources during remediation and restoration

Cleanup of contaminated waste sites is a National priority to protect human health and the environment, while restoring land to productive uses. While there are uncertainties with under standing risk to individuals from exposure, the aim of this study was to focus on uncertainties and complexities for ecological systems, complicated by hundreds of species occupying any remediation site which participate in multiple-interacting food webs. The ability to better predict the effectiveness of remediation in fostering future ecosystems might facilitate remedy selection and improve strategic environmental management. This investigation examined (1) uncertainties in ecosystem processes, (2) uncertainties in exposure from contamination before remediation, and (3) uncertainties during remediation. Two Department of Energy sites Hanford Site and Savannah River Site were used as case studies to illustrate how the uncertainties affect eco-receptors. Several types of ecological, physical, and human dimension uncertainties are defined. Ecological uncertainties include temporal, spatial, individual, developmental, and exogenous types. Physical uncertainties are weather-related, watershed variations, slope/aspect, soil/sediment structure and form, unforeseen events, and temporal patterns. Human dimension uncertainties include current land use, future land use, extractive and non-extractive recreation. The effects of remedial strategies varied between the two sites because Hanford is a primarily arid shrub-steppe ecotype, while Savannah River is a wet forest ecotype. Defining the associated ecological sensitivities and uncertainties and providing examples might help policy-makers, managers, planners, and contractors to be aware of issues to consider throughout planning, remediation, and restoration. Adding ecological uncertainty analysis to risk evaluations and remediation planning is analogous to using safety factors in human health risk assessment.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2022

Reconstructing cosmic polarization rotation with ResUNet-CMB

Cosmic polarization rotation, which may result from parity-violating new physics or the presence of primordial magnetic fields, converts E-mode polarization of the cosmic microwave background (CMB) into B-mode polarization. Anisotropic cosmic polarization rotation leads to statistical anisotropy in CMB polarization and can be reconstructed with quadratic estimator techniques similar to those designed for gravitational lensing of the CMB. At the sensitivity of upcoming CMB surveys, lensing-induced B-mode polarization will act as a limiting factor in the search for anisotropic cosmic polarization rotation, meaning that an analysis which incorporates some form of delensing will be required to improve constraints on the effect with future surveys. In this study we extend the ResUNet-CMB convolutional neural network to reconstruct anisotropic cosmic polarization rotation in the presence of gravitational lensing and patchy reionization, and we show that the network simultaneously reconstructs all three effects with variance that is lower than that from the standard quadratic estimator nearly matching the performance of an iterative reconstruction method.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2023

Extracting the gamma-ray source-count distribution below the Fermi-LAT detection limit with deep learning

We reconstruct the extra-galactic gamma-ray source-count distribution, or dN/dS, of resolved and unresolved sources by adopting machine learning techniques. Specifically, we train a convolutional neural network on synthetic 2-dimensional sky-maps, which are built by varying parameters of underlying source-counts models and incorporate the Fermi-LAT instrumental response functions. The trained neural network is then applied to the Fermi-LAT data, from which we estimate the source count distribution down to flux levels a factor of 50 below the Fermi-LAT threshold. We perform our analysis using 14 years of data collected in the (1,10) GeV energy range. The results we obtain show a source count distribution which, in the resolved regime, is in excellent agreement with the one derived from cataloged sources, and then extends as dN/dS ~ S -2 in the unresolved regime, down to fluxes of 5 · 10 -12 cm -2 s -1 . The neural network architecture and the devised methodology have the flexibility to enable future analyses to study the energy dependence of the source-count distribution.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

Fisher for complements: extracting cosmology and neutrino mass from the counts-in-cells PDF

In this work, we comprehensively analyse the cosmology dependence of counts-in-cells statistics. Furthermore, we focus on the shape of the one-point probability distribution function (PDF) of the matter density field at mildly non-linear scales. Based on large-deviation statistics, we parametrize the cosmology dependence of the matter PDF in terms of the linear power spectrum, the growth factor, the spherical collapse dynamics, and the non-linear variance. We extend our formalism to include massive neutrinos, finding that the total matter PDF is highly sensitive to the total neutrino mass Mν and can disentangle it from the clustering amplitude σ 8 . Additionally, using more than a million PDFs extracted from the Quijote simulations, we determine the response of the matter PDF to changing parameters in the νΛCDM model and successfully cross-validate the theoretical model and the simulation measurements. We present the first νΛCDM Fisher forecast for the matter PDF at multiple scales and redshifts, and its combination with the matter power spectrum. We establish that the matter PDF and the matter power spectrum are highly complementary at mildly non-linear scales. The matter PDF is particularly powerful for constraining the matter density Ωm, clustering amplitude σ 8 and the total neutrino mass Mν. Adding the mildly non-linear matter PDF to the mildly non-linear matter power spectrum improves constraints on Ω m by a factor of 5 and σ 8 by a factor of 2 when considering the three lowest redshifts. In our joint analysis of the matter PDF and matter power spectrum at three redshifts, the total neutrino mass is constrained to better than 0.01 eV with a total volume of 6 (Gpc h -1 ) 3 . We discuss how density-split statistics can be used to translate those encouraging results for the matter PDF into realistic observables in galaxy surveys.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

First-principles calculation of the configurational energy density of states for a solid-state ion conductor with a variant of the Wang and Landau algorithm

In this work, a variant of the Wang and Landau algorithm for calculation of the configurational energy density of states is proposed. The algorithm was developed for the purpose of using first-principles simulations, such as density functional theory, to calculate the partition function of disordered sublattices in crystal materials. The expensive calculations of first-principles methods make a parallel algorithm necessary for a practical computation of the configurational energy density of states within a supercell approximation of a solid-state material. The algorithm developed in this work is tested with the two-dimensional (2d) Ising model to bench mark the algorithm and to help provide insight for implementation to a materials science application. Tests with the 2d Ising model revealed that the algorithm has good performance compared to the original Wang and Landau algorithm and the 1/$\textit{t}$ algorithm, in particular the short iteration performance. Further, a proof of convergence is presented within an adiabatic assumption, and the analysis is able to correctly predict the time dependence of the modification factor to the density of states. The algorithm was then applied to the lithium and lanthanum sublattice of the solid-state lithium ion conductor Li 0.5 La 0.5 TiO 3 . This was done to help understand the disordered nature of the lithium and lanthanum. The results find, overall, that the algorithm performs very well for the 2d Ising model and that the results for Li 0.5 La 0.5 TiO 3 are consistent with experiment while providing additional insight into the lithium and lanthanum ordering in the material. The primary result is that the lithium and lanthanum become more mixed between layers along the c axis for increasing temperature. In part, the simulation of the disordered Li 0.5 La 0.5 TiO 3 system serves as a benchmark for what size systems are currently and in the near future practical to calculate with density functional theory methods.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Sampling Subjective Polygons for Patch-Based Deep Learning Land-Use Classification in Satellite Images

Model generalization remains a key challenge in the analysis of large amounts of heterogeneous satellite image data. One major limiting factor in developing generalizable models, in the context of supervised learning, is the lack of high quality training datasets. A model's capacity to perform well on new data is often inhibited by imbalance and bias in the data that was used for training. This is especially a problem when using convolutional neural networks to classify urban land-use in satellite images. Notable dataset imbalance issues in this application include land-use type imbalance and image scene imbalance. To begin understanding these dataset imbalance problems in more detail, we develop and test a number of sampling methods for generating training image datasets from subjective training polygons for urban land-use classification. We investigate sampling at different point densities as a means to reduce content repetition and therefore content imbalance and bias in the training image dataset.

Arndt, Jacob↗