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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 595 records · Page 33

Implementation of Genetic Algorithms to Optimize Metal–Organic Frameworks for CO 2 Capture

Metal-organic frameworks (MOFs) are promising materials for CO 2 capture with the potential to use less energy than current industrial CO 2 capture methods. MOFs are highly versatile sorbents, and there is an almost unlimited number of MOFs that could be synthesized. In this work, we used a genetic algorithm (GA) and grand canonical Monte Carlo (GCMC) simulations to efficiently search for high-performing MOFs for CO 2 capture. We analyzed the effects of important GA parameters, including the mutation probability, the number of MOFs per generation and the number of GA generations, on the GA performance. Here, we performed GCMC simulations on-the-fly during the GA procedure to determine the performance of proposed MOFs and optimized their structures using multiple objective functions across different topologies. The GA was able to determine top-performing MOFs balancing CO 2 selectivity versus working capacity and reduced the cost of molecular simulations by a factor of 25 versus brute-force screening of an entire database of structures.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Augmenting machine learning of Grad–Shafranov equilibrium reconstruction with Green's functions

This work presents a method for predicting plasma equilibria in tokamak fusion experiments and reactors. The approach involves representing the plasma current as a linear combination of basis functions using principal component analysis of plasma toroidal current densities (J t ) from the EFIT-AI equilibrium database. Then utilizing EFIT's Green's function tables, basis functions are created for the poloidal flux (ψ) and diagnostics generated from the toroidal current (J t ). Similar to the idea of a physics-informed neural network (NN), this physically enforces consistency between ψ, J t , and the synthetic diagnostics. First, the predictive capability of a least squares technique to minimize the error on the synthetic diagnostics is employed. The results show that the method achieves high accuracy in predicting ψ and moderate accuracy in predicting J t with median R 2 = 0.9993 and R 2 = 0.978, respectively. A comprehensive NN using a network architecture search is also employed to predict the coefficients of the basis functions. The NN demonstrates significantly better performance compared to the least squares method with median R 2 = 0.9997 and 0.9916 for J t and ψ, respectively. The robustness of the method is evaluated by handling missing or incorrect data through the least squares filling of missing data, which shows that the NN prediction remains strong even with a reduced number of diagnostics. Additionally, the method is tested on plasmas outside of the training range showing reasonable results.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Possibilities of Using MARSES Instrument for Long-Term Monitoring and Subsurface Studies in Arctic and Arid Lands

The Mars Electromagnetic Sounding Experiment (MARSES) is the sounding instrument developed of searching for groundwater, water-ice or permafrost layers existing in some depth under the visible surface in the dry lands of Mars. One of the more important challenges facing natural resource managers today is how to identify, measure and monitoring the cumulative impacts of land use decisions across space and time. The secondary task is to measure the soil properties of Martian subsurface, which includes porosity, electrical resistance of the liquid phase, thermal conductivity, temperature dependence. A main task of the MARSES monitoring system is to examine changes in the subsurface properties of local areas regolith on the Martian surface on the base of the database of various soil slices in terrestrial conditions. Additional information is contained in the original extended abstract.

Ozorovich, Y. R.↗

Spectral Anomalies in the 11 and 12 micron Region From the Mariner Mars 7 Infrared Spectrometer

Two hundred-forty infrared spectra acquired by the 1969 Mariner Mars 7 Infrared Spectrometer (IRS), spanning the wavelength region 1.8-14.4 micron (5550-690/cm), have recently been recovered and calibrated in both wavelength and intensity. An examination of these IRS spectra has revealed absorptions at 11.25 and 12.5 micron that have not previously been reported for Mars. A search of the literature and spectral data bases shows that materials that exhibit a doublet at 11.25 and 12.5 micron are rare. In this paper we examine potential causes for these features and include a detailed discussion of carbonates, goethite, CO2 ice, and water ice. CO2 ice and water ice measured in transmission do not exhibit bands that match those recorded at 11.25 and 12.5 micron for Mars, which indicates that CO2 or water ice clouds are not the source of these features. Since these bands show no clear correlation with atmospheric path length, they are most likely caused by a surface material. In the IRS database they appear to be exceptionally intense in the western part of the Hellas basin. Goethite exhibits bands that are a good spectral match, but confirming whether goethite causes the features will require additional studies of the 20-50 micron region. These studies will require laboratory measurements of weathering coatings and an examination of spectra recorded of Mars by the 1971 Mariner Mars Infrared Interferometer Spectrometer (IRIS; 5-50 micron 2000200/cm) and the 1996 Thermal Emission Spectrometer (TES; 6-50 micron 1667-200/cm).

Kirkland, Laurel E.↗

Possibilities of Using MARSES Instrument for Long-Term Monitoring and Subsurface Studies in Arctic and Arid Lands

The MARSES is the sounding instrument developed of searching for groundwater, water-ice or permafrost layers existing in some depth under the visible surface in the dry lands of Mars. One of the more important challenges facing natural resource managers today is how to identify, measure and monitoring the cumulative impacts of land use decisions across space and time. The secondary task is to measure the soil properties of Martian subsurface, which includes porosity, electrical resistance of the liquid phase, thermal conductivity, temperature dependence. A main task of the MARSES monitoring system is to examine changes in the subsurface properties of local areas regolith on the Martian surface on the base of the database of various soil slices in terrestrial conditions

Ozorovich, Y. R.↗

Guest Investigator Studies with the Compton Gamma Ray Observatory

The cumulative all-sky survey by the Compton Gamma Ray Observatory (CGRO), composed of data acquired during the first three years of the mission, included a number of regions of very limited exposure. The most glaring deficiency in coverage was toward the region of the South Galactic Pole (SGP), which received significantly less exposure than other directions- by a factor of at least 2 to 3. Furthermore, nearly all of the SGP exposure was accumulated during the first year of the mission. Since blazars are known to be time-variable, and of unknown duty cycle, a pointing of the CCRO in that direction was considered highly desirable, and long overdue. In addition, data gathered from a pointing toward the SGP and its comparison with comprehensive data available for the North Galactic Pole would be extremely valuable to investigators studying the extragalactic diffuse emission. The reasons outlined above prompted our initiation of a Cycle 4 campaign to systematically search with EGRET and COMPTEL for gamma-ray emission from sources near the South Galactic Pole. The Cycle 4 SGP campaign consisted of tnvo 14-day observations separated in in time by approximately 10 months. The temporal separation of the observations was requested to allow a test for possible variations in the detected sources. Our primary targets were 38 FSRQs which lie within 30 degrees of the SGP, and which satisfy the basic criteria for candidate gamma-ray AGNs,flat-spectrum radio sources, many of which exhibit blazar-type properties). These targets were selected from the standard references, and from the available on-line databases (e.g., the NASA Extragalactic Database, NED), as the most promising AGN targets in the vicinity of the SGP. A 30 radius from the SGP was chosen as the boundary of our survey, since the selected targets would then fall within the most sensitive portion of the fields of view of EGRET and COMPTEL (i.e., within a 30 zenith angle), for a CGRO pointing directed exactly at the SGP. Our South Galactic Pole Survey yielded a number of exciting results. The EGRET data were analyzed using the maximum likelihood techniques to estimate the intensity, spectrum, and position of gamma-ray sources in the field of view. Our analysis revealed four sources at energies greater than 100 MeV with likelihood ratios corresponding to greater than 30 detections (Vestrand et al. 1996). One of the sources is associated with the well known gamma-ray blazar PKS 0208-512, but the other three were previously unknown. Among the new detections was PKS 2155-304 which is often considered a prototype of the x-ray selected BL Lacs. PKS 2155-304, which was also detected at hard x-ray energies by CGRO/OSSE, is one of the brightest BL Lac objects in the sky at optical through x-ray energies and has a history of rapid, strong multiwavelength variability. As such, it has been the subject of intensive, contemporaneous, multiwavelength monitoring covering radio frequencies to x-ray energies.

Vestrand, W. T.↗

Nuclear Archival Electronic Database

The Nuclear Archival Electronic Database (NAED) supports a work scope that has been focused on providing a framework for and preserving key experimental programs and experiences which are critical to the licensing basis of currently operating nuclear reactors or which could be used in the safety basis for the next generation of reactors. It aims at preserving the results of experimental programs for the safety of light water cooled and advanced reactors by locating and documenting, to the extent possible, where the experimental test information for these programs has been archived. The NAED is a compilation of the following: (a) list of experiments or experiences categorized by coolant type, (b) results of an information search, and documentation, of the experiments and experiences that are already considered archived and (c) results of a deep dive and interview on a single experimental program or experience. The intent is to use the NAED as a technology source document by reactor vendors, regulators, and utility personnel.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Cognitive simulation models for inertial confinement fusion: Combining simulation and experimental data

The design space for inertial confinement fusion (ICF) experiments is vast, and experiments are extremely expensive. Researchers rely heavily on computer simulations to explore the design space in search of high-performing implosions. However, ICF multiphysics codes must make simplifying assumptions, and thus deviate from experimental measurements for complex implosions. For more effective design and investigation, simulations require input from past experimental data to better predict future performance. In this work, we describe a cognitive simulation method for combining simulation and experimental data into a common, predictive model. This method leverages a machine learning technique called “transfer learning,” the process of taking a model trained to solve one task, and partially retraining it on a sparse dataset to solve a different, but related task. In the context of ICF design, neural network models are trained on large simulation databases and partially retrained on experimental data, producing models that are far more accurate than simulations alone. Here, we demonstrate improved model performance for a range of ICF experiments at the National Ignition Facility and predict the outcome of recent experiments with less than 10% error for several key observables. We discuss how the methods might be used to carry out a data-driven experimental campaign to optimize performance, illustrating the key product—models that become increasingly accurate as data are acquired.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

GeneLab

GeneLab collects and enables analysis of spaceflight and ground-based spaceflight simulation genomic data, RNA and protein expression, and metabolic profiles. It interfaces with other existing databases containing spaceflight omic data. The 2011 National Research Council (NRC) Decadal Survey on NASA Life and Physical Sciences called for increased opportunities for multi-investigator spaceflight opportunities and greater use of genomic approaches to meet the needs of NASA researchers. To address these recommendations of the NRC Decadal Survey, the Space Life and Physical Sciences Research and Applications Division of NASA's Human Exploration and Operations Mission Directorate has initiated a transition to an Open Science architecture to increase research opportunities, and has developed the GeneLab Platform based on highly leveraged and integrated bioinformatics analytics. GeneLab is an interactive, open-access resource where scientists can upload, download, store, search, share, transfer, and analyze omics data from spaceflight and corresponding analogue experiments. Users can explore GeneLab datasets in the Data Repository, analyze data using the Analysis Platform, visualize high-order data and create collaborative projects using the Collaborative Workspace. Our primary goal is to maximize the utilization of the valuable biological research conducted aboard the International Space Station (ISS) by collecting genomic, transcriptomic, proteomic, and metabolomics data known as “omics”. By providing a portal linking processed data to flight parameters, GeneLab enables exploration of the molecular network responses of terrestrial biology to the space environment. This allows researchers to understand the complex responses of biological systems to the space environment. This technology development activity was transferred from the Human Exploration and Operations Mission Directorate to the Science Mission Directorate Division of Biological and Physical Sciences (BPS) in October 2020.

GeneLab↗

Striped Data Analysis Framework

A columnar data representation is known to be an efficient way for data storage, specifically in cases when the analysis is often done based only on a small fragment of the available data structures. A data representation like Apache Parquet is a step forward from a columnar representation, which splits data horizontally to allow for easy parallelization of data analysis. Based on the general idea of columnar data storage, working on the [LDRD Project], we have developed a striped data representation, which, we believe, is better suited to the needs of High Energy Physics data analysis. A traditional columnar approach allows for efficient data analysis of complex structures. While keeping all the benefits of columnar data representations, the striped mechanism goes further by enabling easy parallelization of computations without requiring special hardware. We will present an implementation and some performance characteristics of such a data representation mechanism using a distributed no-SQL database or a local file system, unified under the same API and data representation model. The representation is efficient and at the same time simple so that it allows for a common data model and APIs for wide range of underlying storage mechanisms such as distributed no-SQL databases and local file systems. Striped storage adopts Numpy arrays as its basic data representation format, which makes it easy and efficient to use in Python applications. The Striped Data Server is a web service, which allows to hide the server implementation details from the end user, easily exposes data to WAN users, and allows to utilize well known and developed data caching solutions to further increase data access efficiency. We are considering the Striped Data Server as the core of an enterprise scale data analysis platform for High Energy Physics and similar areas of data processing. We have been testing this architecture with a 2TB dataset from a CMS dark matter search and plan to expand it to multiple 100 TB or even PB scale. We will present the striped format, Striped Data Server architecture and performance test results.

Gutsche, Oliver↗

The Challenges of Interoperable Data Discovery

The Global Change Master Directory (GCMD) assists the oceanographic community in data discovery and access through its online metadata directory. The directory also offers data holders a means to post and search their oceanographic data through the GCMD portals, i.e. online customized subset metadata directories. The Gulf of Maine Ocean Data Partnership (GoMODP) has expressed interest in using the GCMD portals to increase the visibility of their data holding throughout the Gulf of Maine region and beyond. The purpose of the Gulf of Maine Ocean Data Partnership (GoMODP) is to "promote and coordinate the sharing, linking, electronic dissemination, and use of data on the Gulf of Maine region". The participants have decided that a "coordinated effort is needed to enable users throughout the Gulf of Maine region and beyond to discover and put to use the vast and growing quantities of data in their respective databases". GoMODP members have invited the GCMD to discuss further collaborations in view of this effort. This presentation. will focus on the GCMD GoMODP Portal - demonstrating its content and use for data discovery, and will discuss the challenges of interoperable data discovery. interoperability among metadata standards and vocabularies will be discussed. A short overview of the lessons learned at the Marine Metadata Interoperability (MMI) metadata workshop held in Boulder, Colorado on August 9-11, 2005 will be given.

Meaux, Melanie F.↗

Machine Learning the COSMO Model for Predicting Thermodynamics of Electrolyte Mixtures

Bottom-up design of electrolyte mixtures for battery systems requires predicting macro thermodynamic properties from molecular constituents. For instance, molten salt electrolyte batteries require conditions far above room temperature to operate. Therefore, discovering mixtures with increasingly lower eutectic melting points is desirable. A model that can approximate chemical activity is a valuable tool to search through the vast compositional design space. Machine learning can predict properties of materials such as vibrational free energies, electronic energy gaps, and thermal conductivities. Moreover, they can learn physical models such as interatomic potentials. The COSMO-SAC model uses theory and empirical parameterization to predict liquid-vapor and liquid-solid properties using first-principles calculations. However, obtaining activity coefficients required for parameterizing the COSMO-SAC model is costly and limited to a select chemical space. In this work, we explored if machine learning methods could improve the COSMO-SAC model and bridge density functional theory calculations to liquid phase thermodynamic properties. Our data-driven approach uses existing databases for sigma-profiles of organic solvents and reconciles their methodological differences via ensemble averaging. First, an optimal machine learning model is constructed for each dataset. Our machine learning algorithms use the sigma-profile as an input feature to predict binary mixtures' activity coefficients using multi-output regression. Each dataset uses different choices of functionals, methods, and basis sets. Therefore, our ensemble model attempts to predict corrected activity coefficients given the combination of all the model outputs. The activity coefficients used for training are generated using the COSMO-SAC model. This approach enables the extraction of meaningful information from the existing datasets to improve the COSMO-SAC model for obtaining thermodynamic properties of electrolyte mixtures. With the liquid phase activities, we can identify electrolyte mixtures that meet desired phase equilibria conditions.

Thermodynamics↗

Generating Emissions Inventory for Carbon Capture and Storage Analysis for Carbon-Intensive Industrial Sectors

Decarbonizing the industrial sector is critical to achieve carbon dioxide (CO2) emissions reductions goals of the Biden Administration. Currently available decarbonization options include electrification, fuel switching to zero carbon fuels like green hydrogen (H2) and carbon capture and storage (CCS). Application of post-combustion carbon capture (PCCC) technology in the power sector, as well as research at the U.S. Department of Energy's Fossil Energy and Carbon Management (FECM) Office has shown that its application in the industrial sector could have co-benefits in the form of emissions reductions of non-CO2 regulated pollutants. For example, solvent based PCCC systems require pre-conditioning of flue gas to remove sulfur and particulate matter (PM) upstream of the CO2 absorber. However, there is a lack of understanding about the type of non-CO2 pollutants which can be captured and the amount of reduction possible. PCCC application differs across industrial sectors as it depends on the availability of decarbonization options, characteristics of industrial processes and the amount and composition of pollutant flows. Certain facilities can also have multiple effluent flows with or without a CO2 stream. As such, understanding industrial processes and their effluent flows in detail is required to quantify the co-benefits opportunities presented by PCCC. Considering this requirement, the goal of this analysis is to develop a high-resolution inventory of effluent flows from facilities of 8 industrial sectors in the U.S. These industrial sectors - ethanol, ammonia, cement, steel, natural gas processing, hydrogen, petroleum refining and wood and pulp products - have carbon-intensive effluent flows, and thus are prime candidates for PCCC applications. In this study, we map the composition of pollutant flow from flue stacks across the identified facilities. Using data available in three Environmental Protection Agency (EPA) databases - the Green House Gas Reporting Program (GHGRP), the National Emissions Inventory (NEI) and the Toxic Release Inventory (TRI), we create a combined inventory which lists the type, amount, and concentration of pollutant flows. Using total weight of the pollutant flow back calculated from observed data for CO2 concentrations in flue gas for individual sectors, we calculate the concentration of each pollutant in the flue gas stream. Thus, the resultant emissions inventory includes the following details for each facility in the sector: facility-level and if possible, process-level pollutant flows, concentrations of pollutants in the flue gas, and geographical coordinates of the facilities. A detailed statistical analysis and summary allows us to search for erroneous data and remove them from the final inventory. The generation of the inventory is achieved using a python-based framework which can recreate this inventory for other industrial sectors as well as using newer releases of emission inventories from EPA. The statistical analysis performed on the inventory is also calibrated and automated to identify outliers efficiently.

air pollutants↗

Hierarchical screening for Li-based solid electrolytes using fast, interpretable machine-learned potentials

Li-based solid-state electrolyte materials enable safer, all-solid-state batteries but the computational search for candidates with favorable stability and Li-ion conductivity is challenging due to the size of the search space and the cost of evaluating transport properties with ab initio methods. The prohibitive cost of high-throughput screening with DFT has lead to the development of surrogate models using geometric analysis, empirical potentials, and descriptors for ionic transport. Here, I will discuss a hierarchical screening approach for identifying promising materials using a combination of density functional theory, bond-valence methods, and machine learning potentials generated with the Ultra-Fast Force Fields (UF3) framework. We show how the inexpensive bond-valence method can be used to guide the generation of training samples for machine learning, in addition to filtering candidates. Finally, we apply the hierarchical workflow to screen for ionic conductivity across a database of Li-containing compounds.

Materials discovery↗

Accurate machine-learning predictions of coercivity in high-performance permanent magnets

Increased demand for high-performance permanent magnets in the electric vehicle and wind-turbine industries has prompted the search for cost-effective alternatives. Discovering magnetic materials with the desired intrinsic and extrinsic permanent magnet properties presents a significant challenge to researchers because of issues with the global supply of rare-earth elements, material stability, and a low maximum magnetic energy product BH max . While first-principles density functional theory (DFT) predicts materials’ magnetic moments, magnetocrystalline anisotropy constants, and exchange interactions, it cannot compute extrinsic properties such as coercivity (H c ). Although it is possible to calculate H c theoretically with micromagnetic simulations, the predicted value is larger than the experiment by almost an order of magnitude due to the Brown paradox. To circumvent these issues, we employ machine-learning (ML) methods on an extensive database obtained from experiments, DFT calculations, and micromagnetic modeling. The use of a large experimental dataset enables realistic H c predictions for materials such as Ce-doped Nd 2 ⁢Fe 14 ⁢B, comparing favorably against micromagnetically simulated coercivities. Remarkably, our ML model accurately identifies uniaxial magneto-crystalline anisotropy as the primary contributor to H c . With DFT calculations, we predict the Nd-site-dependent magnetic anisotropy behavior in Nd 2 ⁢Fe 14 ⁢B, confirming that Nd 4⁢g sites mainly contribute to uniaxial magnetocrystalline anisotropy, and also calculate the Curie temperature (T c ). Finally, both calculated results are in good agreement with the experiments. The coupled experimental dataset and ML modeling with DFT input predict H c with far greater accuracy and speed than was previously possible using micromagnetic modeling. Further, we reverse engineer the grain-boundary and intergrain exchange coupling with micromagnetic simulations by employing the ML predictions.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Developement of an Optimum Interpolation Analysis Method for the CYBER 205

A state-of-the-art technique to assimilate the diverse observational database obtained during FGGE, and thus create initial conditions for numerical forecasts is described. The GLA optimum interpolation (OI) analysis method analyzes pressure, winds, and temperature at sea level, mixing ratio at six mandatory pressure levels up to 300 mb, and heights and winds at twelve levels up to 50 mb. Conversion to the CYBER 205 required a major re-write of the Amdahl OI code to take advantage of the CYBER vector processing capabilities. Structured programming methods were used to write the programs and this has resulted in a modular, understandable code. Among the contributors to the increased speed of the CYBER code are a vectorized covariance-calculation routine, an extremely fast matrix equation solver, and an innovative data search and sort technique.

Nestler, M. S.↗

Electron Density Profiles of the Topside Ionosphere

The existing uncertainties about the electron density profiles in the topside ionosphere, i.e., in the height region from h,F2 to - 2000 km, require the search for new data sources. The ISIS and Alouette topside sounder satellites from the sixties to the eighties recorded millions of ionograms but most were not analyzed in terms of electron density profiles. In recent years an effort started to digitize the analog recordings to prepare the ionograms for computerized analysis. As of November 2001 about 350000 ionograms have been digitized from the original 7-track analog tapes. These data are available in binary and CDF format from the anonymous ftp site of the National Space Science Data Center. A search site and browse capabilities on CDAWeb assist the scientific usage of these data. All information and access links can be found at http://nssdc.gsfc.nasa.gov/space/isis/isis- status.htm1. This paper describes the ISIS data restoration effort and shows how the digital ionograms are automatically processed into electron density profiles from satellite orbit altitude (1400 km for ISIS-2) down to the F peak. Because of the large volume of data an automated processing algorithm is imperative. The TOPside Ionogram Scaler with True height algorithm TOPIST software developed for this task is successfully scaling - 70% of the ionograms. An < > is available to manually scale the more difficult ionograms. The automated processing of the digitized ISIS ionograms is now underway, producing a much-needed database of topside electron density profiles for ionospheric modeling covering more than one solar cycle.

Huang, Xue-Qin↗

The secondary metabolism collaboratory: a database and web discussion portal for secondary metabolite biosynthetic gene clusters

Secondary metabolites are small molecules produced by all corners of life, often with specialized bioactive functions with clinical and environmental relevance. Secondary metabolite biosynthetic gene clusters (BGCs) can often be identified within DNA sequences by various sequence similarity tools, but determining the exact functions of genes in the pathway and predicting their chemical products can often only be done by careful, manual comparative analysis. To facilitate this, we report the first release of the secondary metabolism collaboratory (SMC), which aims to provide a comprehensive, tool-agnostic repository of BGC sequence data drawn from all publicly available and user-submitted bacterial and archaeal genome and contig sources. On the website, users are provided a searchable catalog of putative BGCs identified from each source, along with visualizations of gene and domain annotations derived from multiple sequence analysis tools. SMC’s data is also available through publicly-accessible application programming interface (API) endpoints to facilitate programmatic access. Users are encouraged to share their findings (and search for others’) through comment posts on BGC and source pages. At the time of writing, SMC is the largest repository of BGC information, holding 13.1M BGC regions from 1.3M source sequences and growing, and can be found at https://smc.jgi.doe.gov.

59 BASIC BIOLOGICAL SCIENCES↗