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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

Radioactive waste management in France: taking-up present and future challenges - 15120

The reduction of the volume and radiotoxicity of radioactive waste has been one of the key drivers for the implementation of the French nuclear program. Interactions between the nuclear industry, the administration, the competent authorities and other stakeholders including the civil society has led to a continuous evolution of the industrial facilities, practices, solutions and products to move towards waste minimization. Bringing a solution to the management of ultimate radioactive waste is clearly a requirement for the sustainable development of nuclear energy whose crucial role in the world's future energy mix has been confirmed in the past few months by several international organizations. The first question to be answered concerns the definition of radioactive waste. This notion may be seen as self-evident. It is not. For example, used fuel is considered a High Level Waste in Finland or Sweden, but a recyclable material in countries including China, France, India, Japan, Russia, and the Netherlands. In France, a definition is provided by law to clarify this notion. Indeed, the 2006 French law concerning the Sustainable Management of Radioactive Materials and Waste stipulates that 'ultimate radioactive waste shall include any radioactive waste for which no further processing is possible under current technical and economic conditions, notably by extracting their recoverable fraction or by reducing their polluting or hazardous character'. Used fuel is thus reprocessed in order to reduce the final waste volume and long term radiotoxicity, while extracting value from the recovered materials. Even if the general approach and the processes may be common for waste management, it is important to clearly make the distinction between the wastes stemming from used fuel processing or conditioning (when considered as waste), the wastes generated through the operation of nuclear power plants and fuel cycle facilities, and the waste arising from the dismantling of nuclear installations. After a brief overview of the different types of waste stemming from nuclear power generation, this paper will review solutions and processes already implemented for their safe and efficient management. It will also practically illustrate the evolution of these processes and related facilities to further gain in efficiency, notably in terms of volume reduction; the related R and D outcomes will be addressed. It will also describe the upcoming challenges in this field and the envisioned solutions to respond to them; the efficiency, the completeness and consistency of these solutions with the currently considered global framework, based on a stepwise and long term approach from waste generation to disposal, will also be analyzed. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2018

Metallic Ti 3 C 2 T x MXene Gas Sensors with Ultrahigh Signal-to-Noise Ratio

Achieving high sensitivity in solid-state gas sensors can allow the precise detection of chemical agents. In particular, detection of volatile organic compounds (VOCs) at the parts per billion (ppb) level is critical for the early diagnosis of diseases. To obtain high sensitivity, two requirements need to be simultaneously satisfied: (i) low electrical noise and (ii) strong signal, which existing sensor materials cannot meet. Here, we demonstrate that 2D metal carbide MXenes, which possess high metallic conductivity for low noise and a fully functionalized surface for a strong signal, greatly outperform the sensitivity of conventional semiconductor channel materials. Ti 3 C 2 T x MXene gas sensors exhibited a very low limit of detection of 50–100 ppb for VOC gases at room temperature. Also, the extremely low noise led to a signal-to-noise ratio 2 orders of magnitude higher than that of other 2D materials, surpassing the best sensors known. Furthermore, our results provide insight in utilizing highly functionalized metallic sensing channels for developing highly sensitive sensors.

47 OTHER INSTRUMENTATION↗
DOE OSTI2025

Interlayer pillaring influences the octahedral tilting and electrochemical capacity of tungsten oxides

One strategy to tune the electrochemical properties of layered inorganic materials for energy storage and conversion is to introduce molecular organic pillars. We investigated how pillaring tungsten oxides with alkylammonium cations influences their physical and electrochemical properties relative to the non-pillared host. While the presence of alkylammonium increased the interlayer spacing, we found that the electrochemical capacity of the materials decreased in non-aqueous electrolytes. In aqueous acidic electrolytes, replacement of the interlayer alkylammonium pillars with water molecules led to the recovery of the electrochemical capacity. We rationalize these results based on the influence of interlayer pillars on the degree of octahedral tilting within the inorganic tungsten oxide layers. The presence of alkylammonium in the interlayer leads to an increase in octahedral tilting relative to interlayer water. In turn, this leads to an increase in the band gap and corresponding decrease in the electrochemical capacity. Our findings emphasize the correlation between the chemical nature of the interlayer molecular pillars and the electronic structure, which in turn affects the electrochemical capacity.

36 MATERIALS SCIENCE↗
DOE OSTI2026

A Trifunctional Cyclohexasilane for Branched Poly(cyclosilane)s

The poly(cyclosilane)s are a class of hybrid inorganic-organic polymers with an all Si–Si backbone, arranged into repeating cyclohexasilane motifs, and mixed methyl and hydro side chains. The synthesis of a densely functionalized cyclosilane with three-fold symmetry enabled copolymerization studies yielding poly(cyclosilane)s with variable amounts of branching. The properties of the novel branched poly(cyclosilane)s were investigated and it was found that branching led to less volatilization during pyrolysis in an inert atmosphere, suggesting the utility of poly(cyclosilane)s for applications as preceramic polymers.

Coschigano, Marissa G. [Johns Hopkins University, ↗
DOE OSTI2011

DOE SciDAC's Earth System Grid Center for Enabling Technologies Final Report

The mission of the Earth System Grid Federation (ESGF) is to provide the worldwide climate-research community with access to the data, information, model codes, analysis tools, and intercomparison capabilities required to make sense of enormous climate data sets. Its specific goals are to (1) provide an easy-to-use and secure web-based data access environment for data sets; (2) add value to individual data sets by presenting them in the context of other data sets and tools for comparative analysis; (3) address the specific requirements of participating organizations with respect to bandwidth, access restrictions, and replication; (4) ensure that the data are readily accessible through the analysis and visualization tools used by the climate research community; and (5) transfer infrastructure advances to other domain areas. For the ESGF, the U.S. Department of Energy's (DOE's) Earth System Grid Center for Enabling Technologies (ESG-CET) team has led international development and delivered a production environment for managing and accessing ultra-scale climate data. This production environment includes multiple national and international climate projects (such as the Community Earth System Model and the Coupled Model Intercomparison Project), ocean model data (such as the Parallel Ocean Program), observation data (Atmospheric Radiation Measurement Best Estimate, Carbon Dioxide Information and Analysis Center, Atmospheric Infrared Sounder, etc.), and analysis and visualization tools, all serving a diverse user community. These data holdings and services are distributed across multiple ESG-CET sites (such as ANL, LANL, LBNL/NERSC, LLNL/PCMDI, NCAR, and ORNL) and at unfunded partner sites, such as the Australian National University National Computational Infrastructure, the British Atmospheric Data Centre, the National Oceanic and Atmospheric Administration Geophysical Fluid Dynamics Laboratory, the Max Planck Institute for Meteorology, the German Climate Computing Centre, the National Aeronautics and Space Administration Jet Propulsion Laboratory, and the National Oceanic and Atmospheric Administration. The ESGF software is distinguished from other collaborative knowledge systems in the climate community by its widespread adoption, federation capabilities, and broad developer base. It is the leading source for present climate data holdings, including the most important and largest data sets in the global-climate community, and - assuming its development continues - we expect it to be the leading source for future climate data holdings as well. Recently, ESG-CET extended its services beyond data-file access and delivery to include more detailed information products (scientific graphics, animations, etc.), secure binary data-access services (based upon the OPeNDAP protocol), and server-side analysis. The latter capabilities allow users to request data subsets transformed through commonly used analysis and intercomparison procedures. As we transition from development activities to production and operations, the ESG-CET team is tasked with making data available to all users seeking to understand, process, extract value from, visualize, and/or communicate it to others. This ongoing effort, though daunting in scope and complexity, will greatly magnify the value of numerical climate model outputs and climate observations for future national and international climate-assessment reports. The ESG-CET team also faces substantial technical challenges due to the rapidly increasing scale of climate simulation and observational data, which will grow, for example, from less than 50 terabytes for the last Intergovernmental Panel on Climate Change (IPCC) assessment to multiple Petabytes for the next IPCC assessment. In a world of exponential technological change and rapidly growing sophistication in climate data analysis, an infrastructure such as ESGF must constantly evolve if it is to remain relevant and useful. Regretfully, we submit our final report at the end of project funding. To continue to serve the climate-science community, we are currently seeking additional funding. Such funding would allow us to maintain and enhance ESGF production and operation of this vital endeavor of cataloging, serving, and analyzing ultra-scale climate science data. At this time, the entire ESG-CET team would like to take this opportunity to sincerely thank our funding agencies in the DOE Scientific Discovery through Advanced Computing (SciDAC) program and the Office of Biological and Environmental Research (OBER) - as well as our national and international collaborators, stakeholders, and partners - for allowing us to work with you and serve the community these past several years.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2013

DOE SciDAC’s Earth System Grid Center for Enabling Technologies Final Report for University of Southern California Information Sciences Institute

The mission of the Earth System Grid Federation (ESGF) is to provide the worldwide climate-research community with access to the data, information, model codes, analysis tools, and intercomparison capabilities required to make sense of enormous climate data sets. Its specific goals are to (1) provide an easy-to-use and secure web-based data access environment for data sets; (2) add value to individual data sets by presenting them in the context of other data sets and tools for comparative analysis; (3) address the specific requirements of participating organizations with respect to bandwidth, access restrictions, and replication; (4) ensure that the data are readily accessible through the analysis and visualization tools used by the climate research community; and (5) transfer infrastructure advances to other domain areas. For the ESGF, the U.S. Department of Energy’s (DOE’s) Earth System Grid Center for Enabling Technologies (ESG-CET) team has led international development and delivered a production environment for managing and accessing ultra-scale climate data. This production environment includes multiple national and international climate projects (such as the Community Earth System Model and the Coupled Model Intercomparison Project), ocean model data (such as the Parallel Ocean Program), observation data (Atmospheric Radiation Measurement Best Estimate, Carbon Dioxide Information and Analysis Center, Atmospheric Infrared Sounder, etc.), and analysis and visualization tools, all serving a diverse user community. These data holdings and services are distributed across multiple ESG-CET sites (such as ANL, LANL, LBNL/NERSC, LLNL/PCMDI, NCAR, and ORNL) and at unfunded partner sites, such as the Australian National University National Computational Infrastructure, the British Atmospheric Data Centre, the National Oceanic and Atmospheric Administration Geophysical Fluid Dynamics Laboratory, the Max Planck Institute for Meteorology, the German Climate Computing Centre, the National Aeronautics and Space Administration Jet Propulsion Laboratory, and the National Oceanic and Atmospheric Administration. The ESGF software is distinguished from other collaborative knowledge systems in the climate community by its widespread adoption, federation capabilities, and broad developer base. It is the leading source for present climate data holdings, including the most important and largest data sets in the globalclimate community, and—assuming its development continues—we expect it to be the leading source for future climate data holdings as well. Recently, ESG-CET extended its services beyond data-file access and delivery to include more detailed information products (scientific graphics, animations, etc.), secure binary data-access services (based upon the OPeNDAP Data Access Protocol), and server-side analysis. The latter capabilities allow users to request data subsets transformed through commonly used analysis and intercomparison procedures. As we transition from development activities to production and operations, the ESG-CET team is tasked with making data available to all users seeking to understand, process, extract value from, visualize, and/or communicate it to others—this is of course if funding continues at some level. This ongoing effort, though daunting in scope and complexity, would greatly magnify the value of numerical climate model outputs and climate observations for future national and international climate-assessment reports. The ESG-CET team also faces substantial technical challenges due to the rapidly increasing scale of climate simulation and observational data, which will grow, for example, from less than 50 terabytes for the last Intergovernmental Panel on Climate Change (IPCC) assessment to multiple Petabytes for the next IPCC assessment. In a world of exponential technological change and rapidly growing sophistication in climate data analysis, an infrastructure such as ESGF must constantly evolve if it is to remain relevant and useful.

96 KNOWLEDGE MANAGEMENT AND PRESERVATION↗
DOE OSTI2024

Genome-scale model development and genomic sequencing of the oleaginous clade Lipomyces

The Lipomyces clade contains oleaginous yeast species with advantageous metabolic features for biochemical and biofuel production. Limited knowledge about the metabolic networks of the species and limited tools for genetic engineering have led to a relatively small amount of research on the microbes. Here, a genome-scale metabolic model (GSM) of Lipomyces starkeyi NRRL Y-11557 was built using orthologous protein mappings to model yeast species. Phenotypic growth assays were used to validate the GSM (66% accuracy) and indicated that NRRL Y-11557 utilized diverse carbohydrates but had more limited catabolism of organic acids. The final GSM contained 2,193 reactions, 1,909 metabolites, and 996 genes and was thus named iLst996. The model contained 96 of the annotated carbohydrate-active enzymes. iLst996 predicted a flux distribution in line with oleaginous yeast measurements and was utilized to predict theoretical lipid yields. Twenty-five other yeasts in the Lipomyces clade were then genome sequenced and annotated. Sixteen of the Lipomyces species had orthologs for more than 97% of the iLst996 genes, demonstrating the usefulness of iLst996 as a broad GSM for Lipomyces metabolism. Pathways that diverged from iLst996 mainly revolved around alternate carbon metabolism, with ortholog groups excluding NRRL Y-11557 annotated to be involved in transport, glycerolipid, and starch metabolism, among others. Overall, this study provides a useful modeling tool and data for analyzing and understanding Lipomyces species metabolism and will assist further engineering efforts in Lipomyces .

59 BASIC BIOLOGICAL SCIENCES↗
NASA NTRS1991

Isotopic compositions of carbonates and organic carbon from upper Proterozoic successions in Namibia: stratigraphic variation and the effects of diagenesis and metamorphism

The carbon isotope geochemistry of carbonates and organic carbon in the late Proterozoic Damara Supergroup of Namibia, including the Nama, Witvlei, and Gariep groups on the Kalahari Craton and the Mulden and Otavi groups on the Congo Craton, has been investigated as an extension of previous studies of secular variations in the isotopic composition of late Proterozoic seawater. Subsamples of microspar and dolomicrospar were determined, through petrographic and cathodoluminescence examination, to represent the "least-altered" portions of the rock. Carbon-isotopic abundances in these phases are nearly equal to those in total carbonate, suggesting that 13C abundances of late Proterozoic fine-grained carbonates have not been significantly altered by meteoric diagenesis, although 18O abundances often differ significantly. Reduced and variable carbon-isotopic differences between carbonates and organic carbon in these sediments indicate that isotopic compositions of organic carbon have been altered significantly by thermal and deformational processes, likely associated with the Pan-African Orogeny. Distinctive stratigraphic patterns of secular variation, similar to those noted in other, widely separated late Proterozoic basins, are found in carbon-isotopic compositions of carbonates from the Nama and Otavi groups. For example, in Nama Group carbonates delta 13C values rise dramatically from -4 to +5% within a short stratigraphic interval. This excursion suggests correlation with similar excursions noted in Ediacaran-aged successions of Siberia, India, and China. Enrichment of 13C (delta 13C> +5%) in Otavi Group carbonates reflects those in Upper Riphean successions of the Akademikerbreen Group, Svalbard, its correlatives in East Greenland, and the Shaler Group, northwest Canada. The widespread distribution of successions with comparable isotopic signatures supports hypotheses that variations in delta 13C reflect global changes in the isotopic composition of late Proterozoic seawater. Within the Damara basin, carbon-isotopic compositions of carbonates provide a potentially useful tool for the correlation of units between the Kalahari and Congo cratons. Carbonates depleted in 13C were deposited during and immediately following three separate glacial episodes in Namibia. The correspondence between ice ages and negative delta 13C excursions may reflect the effects of lowered sea levels; enhanced circulation of deep, cold, O2-rich seawater; and/or the upwelling of 13C-depleted deep water. Iron-formation is additionally associated with one of the glacial horizons, the Chuos tillite. Carbon-13 enriched isotopic abundances in immediately pre-glacial carbonates suggest that oceanographic conditions favored high rates of organic burial. It is likely that marine waters were stratified, with deep waters anoxic. A prolonged period of ocean stratification would permit the build-up of ferrous iron, probably from hydrothermal sources. At the onset of glaciation, upwelling would have brought 13C-depleted and iron-rich deep water onto shallow shelves where contact with cold, oxygenated surface waters led to the precipitation of ferric iron.

NASA Program Exobiology↗
NASA NTRS1993

Structure and function of the homeotic gene complex (HOM-C) in the beetle, Tribolium castaneum

The powerful combination of genetic, developmental and molecular approaches possible with the fruit fly, Drosophila melanogaster, has led to a profound understanding of the genetic control of early developmental events. However, Drosophila is a highly specialized long germ insect, and the mechanisms controlling its early development may not be typical of insects or Arthropods in general. The beetle, Tribolium castaneum, offers a similar opportunity to integrate high resolution genetic analysis with the developmental/molecular approaches currently used in other organisms. Early results document significant differences between insect orders in the functions of genes responsible for establishing developmental commitments.

NASA Program NSCORT↗
NASA NTRSDate not supplied

Open Science for Life in Space: Data Sharing and Tools for Knowledge Discovery

The next era in human space exploration is rapidly approaching and will require the use of countermeasures to deep space health hazards. The development of countermeasures (or, the re-purposing of existing agents) will be highly dependent on our understanding of basic biological responses to space stressors (e.g. ionizing radiation, altered gravitational fields, altered day-night cycles, confinement, isolation, hostile-closed environments, distance-duration from Earth, exposure to celestial regolith, etc.). The fast-growing array of space biological data, which in the past was simply archived after minimal analysis, holds great potential if it can be reorganized and formatted for Open Science. Organizing the data for such analysis is a challenge because of its diverse nature (molecular, cellular, tissue, imaging, whole organism and behavior). We will discuss here several strategies that NASA’s Biological and Physical Science Division has put in place to maximize the return on investment for spaceflight bioscience data. Open Science, as a scientific philosophy, is the concept that the more people who have access to the data, the more knowledge will be gained from it. This guiding principle led NASA to develop GeneLab in 2015. GeneLab houses spaceflight and relevant ground-based multi-omics data, and has grown to ~400 transcriptomic, proteomic, metabolomic and epigenomic datasets from plant, rodent, small animal, and microbial space experiments. GeneLab provides users with various tools for data analysis and a visualization portal that allows users to interact with gene expression data from space-related ‘omics experiments. Open Science is also about building scientific communities, and with this spirit in mind, GeneLab has spawned several Analysis Working Groups (AWGs), comprised of more than 200 volunteer scientists. The AWGs initially provided feedback on the processing pipeline and metadata ‘omics standards for GeneLab. Over the last few years, they have become a community-driven science enterprise, engaging in large meta-analysis of GeneLab datasets, resulting in 10 publications (beyond the originally submitted research). Overall, the Open Science nature of GeneLab has resulted in a high degree of data re-use, resulting in 38 additional publications derived from the original 67 publication over the past four years. The enormous success and knowledge gained from GeneLab has led to a collection of sister NASA “Open Science Data Repositories (OSDR)” and research support groups. These include the NASA Ames Life Sciences Data Archive (ALSDA), the NASA Biological Institutional Scientific Collection (NBISC), and the Biospecimen Sharing Program (BSP). All are adopting the GeneLab data architecture system to maximize open-access, find-ability, accessibility, interoperability, and reusability (FAIR). ALSDA collects and curates phenotypic-physiological bioimaging-behavioral data from space and space-relevant non-human experiments, oftentimes coming from the same omics-associated experimental datasets found in GeneLab. Since 2021, a community of ~100 researchers have rallied around ALSDA, to provide feedback in a new ALSDA AWG focused on phenotypic-physiological investigation-sample-assay metadata standards (e.g., Micro-Computed Tomography, Light/Fluorescence Microscopy, Western Blot, Flow Cytometry, Novel Object Recognition, Elevated Plus Maze, etc. of ~50 assays collected). These standards are part of a new single point-of-entry data submission portal for all non-human Space Biology and Human Research Program principal investigators, to submit, curate, and share their research data. With open-access space biological data now collected and curated together with rich metadata, and with the potential for linkage to “big data” from the international biological and medical communities (NIH, EBI, etc.), the artificial intelligence and machine learning (AI/ML) era has started for Space Biology. Several other talks will cover these topics in this conference.

life sciences↗
NASA NTRSDate not supplied

Open Science for Life in Space: Data Sharing and Tools for Knowledge Discovery

The next era in human space exploration is rapidly approaching and will require the use of countermeasures to deep space health hazards. The development of countermeasures (or, there-purposing of existing agents) will be highly dependent on our understanding of basic biological responses to space stressors (e.g. ionizing radiation, altered gravitational fields, altered day-night cycles, confinement, isolation, hostile-closed environments, distance-duration from Earth, exposure to celestial regolith, etc.). The fast-growing array of space biological data, which in the past was simply archived after minimal analysis, holds great potential if it can be reorganized and formatted for Open Science. Organizing the data for such analysis is a challenge because of its diverse nature (molecular, cellular, tissue, imaging, whole organism and behavior). We will discuss here several strategies that NASA's Biological and Physical Science Division has put in place to maximize the return on investment for spaceflight bioscience data. Open Science, as a scientific philosophy, is the concept that the more people who have access to the data, the more knowledge will be gained from it. This guiding principle led NASA to develop GeneLab in 2015. GeneLab houses spaceflight and relevant ground-based multi-omics data, and has grown to ~400 transcriptomatic, proteomic, metabolomic and epigenomic datasets from plant, rodent, small animal, and microbial space experiments. GeneLab provides users with various tools for data analysis and a visualization portal that allows users to interact with gene expression data from space-related 'omics experiments. Open Science is also about building scientific communities, and with this spirit in mind, GeneLab has spawned several Analysis Working Groups (AWGs), comprised of more than 200 volunteer scientists. The AWGs initially provided feedback on the processing pipeline and metadata 'omics standards for GeneLab. Over the last few years, they have become a community-driven science enterprise, engaging in large meta-analysis of GeneLab datasets, resulting in 10 publications (beyond the originally submitted research). Overall, the Open Science nature of GeneLab has resulted in a high degree of data-use, resulting in 40 enabled publications by open data. The enormous success and knowledge gained from GeneLab has led to a collection of sister NASA "Open Science Data Repositories (OSDR)" and research support groups. These include the NASA Ames Life Sciences Data Archive (ALSDA), the NASA Biological Institutional Scientific Collection (NBISC), and the Biospecimen Sharing Program (BSP). All are adopting the GeneLab data architecture system to maximize open-access, find-ability, accessibility, interoperability, and reusability (FAIR). ALSDA collects and curates phenotypic-physiological bioimaging-behavioral data from space and space-relevant non-human experiments, oftentimes coming from the same omics-associated experimental datasets found in GeneLab. Since 2021, a community of ~100 researchers have rallied around ALSDA, to provide feedback in a new ALSDA AWG focused on phenotypic-physiological investigation-sample-assay metadata standards (e.g., Micro-Computed Tomography, Light/Flourescence Microscopy, Western Blot, Flow Cytometry, Novel Object Recognition, Elevated Plus Maze, etc. of ~50 assays collected). These standards are part of a new single point-of-entry data submission portal for all non-human Space Biology and Human Research Program principal investigators, to submit, curate, and share their research data. With open-access space biological data now collected and curated together with rich metadata, and with the potential for linkage to "big data" from the international biological and medical communities (NIH, EBI, etc.), the artificial intelligence and machine learning (AI/ML) era has started for Space Biology.

omics↗
NASA NTRS2008

Final Report on Portable Laser Coating Removal Systems Field Demonstrations and Testing

Processes currently used throughout the National Aeronautics and Space Administration (NASA) to remove corrosion and coatings from structures, ground service equipment and small components results in waste streams consisting of toxic chemicals, spent media blast materials, and waste water. When chemicals are used in these processes they are typically high in volatile organic compounds (VOC) and are considered hazardous air pollutants (HAP). When blast media is used, the volume of hazardous waste generated is increased significantly. Many of the coatings historically used within NASA contain toxic metals such as hexavalent chromium, and lead. These materials are highly regulated and restrictions on worker exposure continue to increase. Most recently the EPA reduced the permissible exposure limit (PEL) for hexavalent chromium. The new standard lowers OSHA's PEL for hexavalent chromium from 52 to 5 micrograms of Cr(V1) per cubic meter of air as an 8-hour time-weighted average. Hexavalent chromium is found in the pretreatment and primer coatings used within the Shuttle Program. In response to the need to continue to protect assets within the agency and the growing concern over these new regulations, NASA is researching different ways to continue the required maintenance of both facility and flight equipment in a safe, efficient and environmentally preferable manner. The use of laser energy to remove prepare surfaces for a variety of processes, such as corrosion and coating removal, weld preparation and non destructive evaluation is a relatively new technology that has shown itself to be environmentally preferable and in many cases less labor intensive than currently used removal methods. The development of a Portable Laser Coating Removal System (PLCRS) started as the goal of a Joint Group on Pollution Prevention (JG-PP) project, led by the Air Force, where several types of lasers in several configurations were thoroughly evaluated. Following this project, NASA decided to evaluate the best performers on processes and coatings specific to the agency. Laser systems used during this project were all of a similar design, most of which had integrated vacuum systems in order to collect materials removed from substrate surfaces during operation. Due to the fact that the technology lends itself to a bide variety of processes, several site demonstrations were organized in order to allow for greater evaluation of the laser systems across NASA. The project consisted of an introductory demonstration and a more in-depth evaluation at Wright-Patterson Air Force Base. Additionally, field demonstrations occurred at Glenn Research Center and Kennedy Space Center. During these demonstrations several NASA specific applications were evaluated, including the removal of coatings within Orbiter tile cavities and Teflon from Space Shuttle Main Engine gaskets, removal of heavy grease from Solid Rocket Booster components and the removal of coatings on weld lines for Shuttle and general ground service equipment for non destructive evaluation (NDE). In addition, several general industry applications such as corrosion removal, structural coating removal, weld-line preparation and surface cleaning were evaluated. This included removal of coatings and corrosion from surfaces containing lead-based coatings and applications similar to launch-structure maintenance and Crawler maintenance. During the project lifecycle, an attempt was made to answer process specific concerns and questions as they arose. Some of these initially unexpected questions concerned the effects lasers might have on substrates used on flight equipment including strength, surface re-melting, substrate temperature and corrosion resistance effects. Additionally a concern was PPE required for operating such a system including eye, breathing and hearing protection. Most of these questions although not initially planned, were fully explored as a part of this project. Generally the results from tesng were very positive. Corrosion was effectively removed from steel, but less successfully from aluminum alloys. Coatings were able to be removed, with varying results, generally dark, matte and thin coatings were easier to remove. Steel and aluminum panels were able to be cleaned for welding, with no known deleterious effects and weld-lines were able to have coatings removed in critical areas for NDE while saving time as compared to other methods.

Rothgeb, Matthew J.↗
DOE OSTI2023

Heterocyclic Chromophore Amphiphiles and their Supramolecular Polymerization

Abstract Supramolecular polymerization of π‐conjugated amphiphiles in water is an attractive approach to create functional nanostructures. Here, we report on the synthesis, optoelectronic and electrochemical properties, aqueous supramolecular polymerization, and conductivity of polycyclic aromatic dicarboximide amphiphiles. The chemical structure of the model perylene monoimide amphiphile was modified with heterocycles, essentially substituting one fused benzene ring with thiophene, pyridine or pyrrole rings. All the heterocycle‐containing monomers investigated underwent supramolecular polymerization in water. Large changes to the monomeric molecular dipole moments led to nanostructures with low electrical conductivity due to diminished interactions. Although the substitution of benzene with thiophene did not notably change the monomer dipole moment, it led to crystalline nanoribbons with 20‐fold higher electrical conductivity, due to enhanced dispersion interactions as a result of the presence of sulfur atoms.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Materials under high pressure: a chemical perspective

At high pressure, the typical behavior of elements dictated by the periodic table, including oxidation numbers, stoichiometries in compounds, and reactivity, to name but a few, is altered dramatically. As pressure is applied, the energetic ordering of atomic orbitals shifts, allowing core orbitals to become chemically active, atypical electron congurations to occur, and in some cases,non-atom-centered orbitals to form in the interstices of solid structures. Strange stoichiometries, structures, and bonding motifs result. Crystal structure prediction tools, not burdened by preconceived notions about structural chemistry learned at atmospheric pressure, have been applied to great success to explore phase diagrams at high pressure, identifying novel structures in diverse chemical systems. Several of these phases have been subsequently synthesized. Experimentally, access to high-pressure regimes has been bolstered by advances in diamond anvil cell and dynamic com- pression techniques. Here, the joint efforts of experiment and theory have led to startling success stories in the realm of high-temperature superconductivity, identifying many novel phases (some of which have been synthesized) whose superconducting transition approaches room temperature.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Application of electrospinning for the fabrication of proton-exchange membrane fuel cell electrodes

We report electrospun materials have been gaining great interest in the energy sector. Their tunability and robustness make them highly attractive, particularly for proton-exchange membrane fuel cell (PEMFC) electrodes. Conventional PEMFC electrodes, prepared by either spraying, painting, or slot-die coating, have not yet met the needs of large-scale PEMFC use. Electrospinning of fibrous materials has already shown great promise as an alternative methodology for electrode fabrication. Electrospinning has been used in fuel cell electrodes through two primary means: (1) segmented carbon or inorganic fibers to serve as precious metal catalyst support, and (2) high aspect ratio polymer/particle fibers to serve directly as the electrode. The use of electrospun fibrous electrodes has led to improved PEMFC durability and increased power output at low catalyst loadings, both of which are of paramount importance to large-scale commercialization of PEMFC electric vehicles.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Ultra-flexible framework breathing in response to dehydration in liskeardite, [(Al,Fe){sub 16}(AsO{sub 4}){sub 9}(OH){sub 21}(H{sub 2}O){sub 11}]·26H{sub 2}O, a natural open-framework compound

Dehydration of the natural open-framework compound, liskeardite, [(Al,Fe){sub 16}(AsO{sub 4}){sub 9}(OH){sub 21}(H{sub 2}O){sub 11}]·26H{sub 2}O, is accompanied by a change in the sign of the thermal expansion from positive to negative above room temperature, and at ~100 °C the structure undergoes a dramatic 2D contraction by co-operative rotation of heteropolyhedral columns that constitute the framework walls. Monoclinic liskeardite, I112 with a≈b≈24.7 Å, c ≈7.8 Å and β≈90° is transformed to a tetragonal phase, I-4 with a≈20.6 Å, c ≈7.7 Å. The associated 30% decrease in volume is unprecedented in inorganic microporous compounds. The flexibility of the contraction is related to the double-hinged nature of the column rotations about [001]. Octahedra in adjacent columns are interconnected by corner-sharing with the two pairs of anions forming opposing edges of AsO{sub 4} tetrahedra, so a double-hinged rotation mechanism operates. Thermal analysis and mass spectroscopic results for liskeardite show that the phase transition at ~100 °C is related to removal of the channel water. The tetragonal phase shows exceptionally large NTE behaviour. Over the temperature range 148–178 the NTE along a and b is close to linear with a magnitude of the order of −900×10{sup −6} °C{sup −1}. The contraction along the channel direction is smaller but still appreciable at −200×10{sup −6} °C{sup −1}. - Graphical abstract: Structure of the collapsed liskeardite framework, formed on dehydration above 100 °C. - Highlights: • The thermal expansion of the mineral liskeardite changes + to − above ambient. • Dehydration at 100 °C results in a record reversible 30% volume reduction. • In situ synchrotron XRD has led to a structural model for the dehydrated phase. • Framework breathing flexibility is attributed to a double-hinge rotation mechanism. • The dehydrated phase shows unprecedented -ve expansion for inorganic materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Insights into the physical chemistry of materials from advances in HAADF-STEM

The observation that, ‘‘New tools lead to new science’’[P. S. Weiss, ACS Nano., 2012, 6(3), 1877–1879], is perhaps nowhere more evident than in scanning transmission electron microscopy (STEM). Advances in STEM have endowed this technique with several powerful and complimentary capabilities. For example, the application of high-angle annular dark-field imaging has made possible real-space imaging at subangstrom resolution with Z-contrast (Z = atomic number). Further advances have wrought: simultaneous real-space imaging and elemental identification by using electron energy loss spectroscopy (EELS); 3-dimensional (3D) mapping by depth sectioning; monitoring of surface diffusion by time-sequencing of images; reduced electron energy imaging for probing graphenes; etc. In this paper we review how these advances, often coupled with first-principles theory, have led to interesting and important new insights into the physical chemistry of materials. We then review in detail a few specific applications that highlight some of these STEM capabilities.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Hydroxylation of ZnO/Cu(1 1 1) inverse catalysts under ambient water vapor and the water–gas shift reaction

The interaction of water vapor with ZnO/CuO x /Cu(1 1 1) surfaces was explored using synchrotron-based ambient pressure x-ray photoelectron spectroscopy (AP-XPS) and density-functional theory (DFT) calculations. Cu(1 1 1) does not dissociate the water molecule. Cleavage of O–H bonds was seen with AP-XPS after depositing ZnO or preparing CuO x on the copper substrate. The findings of DFT calculations show unique behavior for ZnO/CuO x /Cu(1 1 1), not seen on Cu(1 1 1), CuO x /Cu(1 1 1) or ZnO(0 0 0). The ZnO/CuO x /Cu(1 1 1) system binds water quite well and exhibits the lowest energy barrier for O–H bond cleavage. The presence of unsaturated Zn cations in the islands of ZnO led to high chemical reactivity. In order to remove the OH from ZnO/CuO x /Cu(1 1 1) and ZnO/Cu(1 1 1) surfaces, heating to elevated temperatures was necessary. At 500–600 K, a significant coverage of OH groups was still present on the surfaces and did react with CO during the water–gas shift (WGS) process. The final state of the sample depended strongly on the amount of ZnO present on the catalyst surface. For surfaces with a ZnO coverage below 0.3 ML, the adsorption of water did not change the integrity of the ZnO islands. On the other hand, for surfaces with a ZnO coverage above 0.3 ML, a ZnO→Zn x OH transformation was observed. This transformation led to a decrease in the WGS catalytic activity.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗