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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 451 records · Page 25

MetaText: Compositional Generalization in Deep Language Models

Compositional generalization, the ability to infer and reason using novel combinations of previously encountered entities and structures, is a trait of great utility across a variety of deep learning tasks; it implies a certain ability to reason using consistent and therefore interpretable rules, to understand the constituent parts of its input at multiple levels of granularity, to be robust to spurious differences between semantically equivalent inputs, and more. We seek to understand the degree to which existing natural language models achieve or fall short of compositional generalization across a variety of tasks, whether there are distinct types of compositional generalization in practice, and to identify avenues of intervention through which we can improve models’ compositional generalization ability. After exploring these questions using an array of models, tasks, and potential interventions we see that large, pretrained language models have encountered sufficient training data to account for a variety of fine-grained compositional behavior but still struggle to reason at the level of phrases or larger language structures. Non-intrusive, data-based interventions in the form of augmenting individual sequences with compressed versions of themselves or deriving new examples from induced grammars prove insufficient to encourage greater levels of compositional reasoning, indicating that future work might benefit most from focusing on changes to a model’s inductive bias at the architectural or loss level, or by integrating compositionality-boosting data interventions into the large-scale pretraining process itself.

97 MATHEMATICS AND COMPUTING↗

Production of Bioproducts from Electrochemically-Generated C1 Intermediates

The overarching objective of the project was to develop an integrated process that converts carbon dioxide (CO 2 ) into the platform chemical isopropanol (IPA) using a combination of two key technologies: CO 2 electrolysis and gas fermentation. The final goal was to demonstrate the full process at bench scale with a minimum carbon conversion efficiency of 37% and to evaluate the economics and environmental impact of scaling up the electrochemical-biochemical process.

30 DIRECT ENERGY CONVERSION↗

Modification of CO2/H2O Selectivity of Polymer Through Graphene Coating for Carbon Capture Materials

A harmful issue that needs attention and solution is the rising carbon dioxide (CO2) in our atmosphere. Carbon dioxide in our atmosphere is at an all time high and has continuously increased since the industrial revolution. It has increased tremendously going from 315 parts per million (ppm) in the 1960s up to 419.3 ppm in 2023 as shown in Figure 1. Moreover, CO2 emissions have increased from 11 billion tons/year in the 1960s to 38.6 billion tons/year in 2023. The increase in CO2 found in our atmosphere has a number of detrimental effects such as increase in global temperatures and an increase in the ocean’s acidity. Human activities are greatly involved in the cause of CO2 emissions. At Lawrence Livermore National Lab (LLNL) the Microencapsulated CO2 sorbents (MECS) division has been doing research and investigating formulations for their microcapsules. MECS are core-shell microcapsules consisted of a highly permeable polymer shell and a fluid (sodium carbonate solution) that reacts and absorbs carbon dioxide. An example of the microcapsules are shown in Figure 2. Equation 1 shows the chemical reaction of the fluid (sodium carbonate) contained in the polymer shell that acts as the carbon dioxide sorbent and becomes sodium bicarbonate. The LLNL MECS team is in the process of scaling up their microcapsules for potential applications in “carbon capture from flue gas streams generated by fossil fuel combustion in industrial plants and operations, carbon capture in breweries and soft drink manufacture, carbon capture directly from indoor air to improve its quality”. The microcapsule’s possibility for commercial applications was discovered in 2017.

36 MATERIALS SCIENCE↗

From Waste to Clean Fuel: Using Microwave Chemistry to Achieve Process Decarbonization

Microwave co-gasification of plastics and biomass has several advantages over conventional gasification, including enhanced hydrogen production and greater solid-to-gas conversion, as opposed to undesirable char and tar -- via process electrification route. A previous study at NETL has revealed the efficient role of microwave heating, which can liberate the oxygenated free radicals and encourage bond cleavage in non-microwave active plastics, if combined with microwave-active corn stover. However, further reduction of the unwanted tar must be achieved for future process scale-up and higher energy efficiency, which can be realized via a microwave-assisted catalytic approach. This continuous study investigates a series of microwave-active Fe catalysts that can efficiently enhance H2 production and reduce tar for plastic-corn stover co-gasification. The results suggest that in presence of magnetite, hydrogen yield increase 100% as compared to non-catalytic system at similar reaction conditions.

Abedin, Ashraf↗

Genomes to ecosystem function: Targeting critical knowledge gaps in methanogenesis and translation to updated global biogeochemical models

Natural freshwater temperate wetland systems currently represent the largest natural source of atmospheric methane, but are relatively understudied using systems biology tools (e.g. meta-omics) compared to other high producing methane systems (e.g. peat, tropical, or reconstructed wetlands). Using field investigations at the NOAA operated sentinel site on Lake Erie, methane producing activities and responses to geochemical conditions will be determined along seasonal and spatial gradients (Objective 1). Here, a combination of high-throughput activity and gas measurements, combined with high-resolution systems biology and analytical methods, will provide in depth knowledge of the microbiological, chemical, and physical constraints on methane production in wetlands. Using laboratory microcosms, the formation of anoxic microsites and their capacity to facilitate methane production in wetland soils will be simulated (Objective 2). This objective will validate the findings from the field investigations, offering a more controlled environment for teasing out the role of different yet interrelated variables. Lastly, these field and laboratory data will be used for multi-scale, process-level evaluation of an ecosystem biogeochemical model that accommodates these newly identified processes and parameterizes representation of these processes along relevant environmental gradients (Objective 3).This research will identify multiple interacting geochemical, ecological, and metabolic constraints that are poorly understood, oversimplified, or missing in global biogeochemical methane models. This proposal targets the role of oxygen limitation on methane processes in soil domains, to improve reactive transport models of microbial carbon cycling across terrestrial-aquatic soils and generate data on nutrient cycling activities in Great Lake wetlands. This information could provide new insights into the microbial controllers of Lake Erie eutrophication.

59 BASIC BIOLOGICAL SCIENCES↗

Enabling Low-Temperature (LTP) Ignition Technologies for Multi-Mode Engines through the Development of a Validated High-Fidelity LTP Model for Predicative Simulations Tools

The goal of multi-mode engine architectures is to extend current lean-burn dilution limits with renewable fuels, which requires spark plugs to deposit high energies (hundreds of mJ) in order to initiate ignition and complete combustion. At elevated energy deposition rates, spark plugs experience increased electrode erosion and thermal losses, which ultimately shortens the spark-plug lifetime and lowers ignition efficiency. As such, in order to safeguard the efficiency gains of multi-mode concepts, new and improved ignition technologies are required. Recently, non-equilibrium low-temperature plasmas (LTP) have been shown to promote energy-efficient ignition via quenching and transport of electronically excited atoms and molecules, selective radical production and fast heating of hydrocarbon/air mixtures [1-2]. Thus, LTP is seen as a technology that can potentially improve the energy extraction efficiency of fuels, while enabling kinetically controlled combustion modes towards fuel leaner conditions to realize current DOE VTO goals of improving the sustainability of future mobility [3]. Although many previous studies have demonstrated the efficacy of plasma-assisted ignition to enhance combustion, the detailed enhancement mechanisms remain largely unknown, especially for oxygenated fuels and at elevated pressures that are most relevant to practical engine conditions. These barriers hinder the development of accurate and comprehensive numerical models that seek to describe LTP-based ignition in existing engine design software tools and methods. Current state-of-the-art simulation capabilities for LTP ignition systems are in need of improvements since they deliver qualitative results only due to important limitations of existing approaches. Firstly, validated kinetic models with elementary steps for plasma discharges in oxygenated fuel/air mixtures of relevance to the transportation sector are required. Such kinetic models do not exist at present and will be developed and validated within this project. Secondly, plasma discharges and reactive mixture ignition are multi-scale, unsteady processes requiring high-performance numerical methods and software that execute efficiently on DOE supercomputers. Such software does not exist at present and will be developed and applied to practical LTP ignition scenarios as part of this project. Thirdly, experimental databases that are tailored to serve as benchmark in support of the development of predictive computational models of LTP ignition do not exist and will be part of this project.

33 ADVANCED PROPULSION SYSTEMS↗

Electron Beam Irradiation for Water Treatment of Per- and Polyfluoroalkyl Substances (PFAS)

Per- and polyfluoroalkyl substances (PFAS) are widely used but are now considered a water contamination risk. Fermi National Accelerator Laboratory’s IARC group has demonstrated that passing water through electron beam radiation can destroy PFAS. This project aims to develop a process to scale the system for bulk water treatment. The key is efficient radiation usage, ensuring that all water receives only the minimum dose. Software was developed for this purpose, consisting of a computational fluid dynamics model (CFD) in COMSOL, which calculates particle trajectories through the radiation area. A MATLAB script integrates the radiation dose of these particles, and statistical analysis is performed to evaluate the radiation utilization efficiency. These models are validated with a flow test where colored dye is injected and optically tracked. Radiation dose is measured by testing under an e-beam to measure the degradation of a PFAS analog.

Mueller, Scott [Northern Illinois U.]↗

Stable Diacid Coordinated Quaternary Ammonium Polymers for 80-230 °C Fuel Cells

Current automotive fuel cells that use sulfonated polymer-based proton exchange membranes are challenging to operate at > 100 °C without humidification. In this project, we developed polymer electrolyte fuel cells that run at > 100 °C without humidification using a novel class of proton exchange membranes made from thermos-oxidatively stable acid-coordinated quaternary ammonium polymers. These fuel cells remove the external humidifiers/demisters and reduce the size of radiators, thus vastly simplifying fuel cell integration, which increases tolerance to impurities and improves electrode kinetics of catalysts. Operating fuel cells without hydration has a significant benefit on fuel cell cost and economic feasibility was investigated by comparing existing fuel cell systems. This project bridges the scale-up process to manufacture the fuel cell component through the U.S. DOE L’Innovator project sponsored by the U.S. DOE Hydrogen and Fuel Cell Technologies Office (HFTO).

30 DIRECT ENERGY CONVERSION↗

Technical Feasibility of Recovering Critical Minerals from Oil and Gas Industry Produced Water

Economic recovery of critical minerals from solid and liquid streams produced from natural resource extraction operations including Oil and Gas production, Mining, geothermal, and other industries can help alleviate shortage of the minerals important to industry. It is important to develop techniques for extraction that can be utilized at large scale to be economically viable, and to minimize waste products that require special disposal procedures. NETL and Participant will collaborate to develop and evaluate at the lab-scale, a process to recover and concentrate critical minerals from oil and gas industry produced water using a combination of physical and chemical methods, so that it may be converted into a valuable product. This effort promotes a circular economy by converting a waste stream into marketable products.

02 PETROLEUM↗

Lab-scale Production of Coal-derived Graphene Particle Bonded Filaments

The main goal of the project was to develop a lab-scale manufacturing process to fabricate filaments with high carbon content for Fused Deposition Modeling (FDM) three-dimensional (3D) printing use. Graphene particles derived from domestic US coal waste was used as feedstock for filament development.

01 COAL, LIGNITE, AND PEAT↗

Renewable On-Site Nitrogen Fertilizer Production (CRADA Final Report)

As part of the Cyclotron Road program, the Nitricity Inc. research team sought to investigate the electrification of nitrogen fixation and the corresponding development of fixed nitrogen products. Nitricity’s cofounders had developed a plasma process and related technologies to cost-effectively use air, water, and electricity to convert nitrogen gas into nitrogen fertilizer (and other nitrogen products). This project explored ways to make this process more efficient and robust. Synthetic nitrogen fixation is critical for growing crops and feeding most of the world’s populace. However, the incumbent method to fix nitrogen, the Haber–Bosch process, requires unsustainable fossil fuels and ultra-centralized facilities with a supply-chain network that fails to reach many developing countries. Nitricity envisions that their process when scaled, may provide sustainable fixed nitrogen in many forms to fit the needs of the end user.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Inexpensive Superinsulation for Cryogenic and Highly Insulating Applications (CRADA Final Report)

This effort will use our novel insulation formed into effective “solid” (as compared to powder) insulating panels and/or wraps to demonstrate important technical achievements including scaling appropriate crosslinking to directly and cost effectively address vacuum insulated panel (VIP) applications and cryogenic component wrapping to help reduce energy use. This project will improve and scale-up processes (from 3” diameter disks) to make larger samples (e.g., 12” x 12” x 1”) Wow, cfor external evaluation and testing.

36 MATERIALS SCIENCE↗

Paintable Reflective Coatings (CRADA Final Report)

As part of the Cyclotron Road LEEP, the Cypris Materials project team conducted research on the viability of a new reflective coating technology based on a novel advanced materials platform. Building off of nearly a decade of academic research spanning multiple institutions, research efforts were designed to tackle the familiar problem of maturing a project into a minimum viable product. Fundamental technologies spawned from academic research are fraught with both scientific and technical risk, as the barriers to a successful peer reviewed publication are much lower than a commercial product with a paying customer base. It is common, especially when maturing chemical or material innovations, to encounter a number of critical assumptions or features that support the performance of the technology in an unsustainable fashion. At the outset of the project, the platform technology of Cypris Materials was no different. Specific research thrusts regarding scale-up, process optimization, technoeconomic modeling, market specific weathering performance, and market specific optical performance were tackled during the CRADA project.

36 MATERIALS SCIENCE↗

The Aerosol Model Benchmarking Repository: A toolkit for model intercomparison

The Aerosol Model Benchmarking Repository and Standards (AMBRS) project was initiated to provide tools and to establish community standards for benchmarking aerosol models. This report describes a set of open-source tools for building, running, and analyzing aerosol box model simulations in a standardized framework. The framework consists of three core components: AMBuilder, a CMake-based build system that compiles supported models consistently; AMBRS, a Python module that defines unified numerical experiments and executes them with aligned inputs; and PyParticle, an aerosol analysis package that standardizes output, computes diagnostics, and visualizes simulation results. Together, these tools enable reproducible intercomparison of aerosol schemes and support process-level evaluation of how model simplifications affect predictions of size distributions, cloud condensation nuclei activity, and other relevant properties relevant for the Earth-Energy system. Beyond its role in benchmarking, AMBRS provides a platform for studying aerosol processes across scales and can be used to generate training data for AI/ML applications in support of a broader hierarchical aerosol modeling strategy.

54 ENVIRONMENTAL SCIENCES↗

Battery Material Synthesis and Scalability using a 50L Taylor Vortex Reactor (Final CRADA Report)

Under this agreement, Laminar will loan Argonne a 50L Taylor Vortex Reactor (TVR) and provide mechanical troubleshooting guidance and consulting to ensure the successful setup of the pilot-scale synthesis process. The U.S. Department of Energy (DOE) will allocate funding for the labor and materials required for the study. To evaluate the physical and electrochemical properties of the materials produced by the 50L TVR, Argonne will perform comprehensive characterizations, including XRD, SEM, PSA, ICP, tap density, and coin half-cell testing. Throughout the collaboration, Argonne will provide feedback and recommendations for mechanical improvements to the reactor system. Furthermore, Argonne will credit Laminar as a collaborator in any presentations or publications resulting from data generated by the system. Laminar will retain no rights to experimental results or intellectual property generated through the experiments conducted with the 50L TVR at Argonne.

25 ENERGY STORAGE↗

Development of in-situ polymerized intrinsically conductive resin and low-cost carbon pigments offering high conductivity for sensing, EMI shielding and lighting protection

Electrically conductive composites are emerging across diverse industries such as electronic, automotive, aerospace, advanced air mobility, biomedical, infrastructure, defense and security offering static charge dissipation, electromagnetic interference shielding, lighting protection, sensing, dicing, corrosion monitoring, etc. Conductivity enhanced composites provide several advantages compared to conventional metals including weight reduction, corrosion resistance, energy efficient processability, tunable properties and multifunctionality. Polymers are typically insulating in nature and require conducting filler for electron transport. However, dispersion and polymer-filler interphases are critical and often disrupt conducting pathways. Besides, conductive fillers such as graphene, carbon nanotube, MXene, silver nanowire, etc. are expensive, limiting their wide adoption in composite industry. On the other hand, a limited number of intrinsically conductive polymers are available among which polyaniline (PANI) has been widely studied due to its high conductivity, thermal and chemical stability. However, PANI is difficult to process and exhibits weak mechanical properties. In brief, there is a significant demand for electrically conductive polymer formulation with cost-effective conducting fillers that offer processability in scale to expand the market of conductivity enhanced materials.

Kumar, Vipin [Oak Ridge National Laboratory (ORNL)↗

ExaFEL: extreme-scale real-time data processing for X-ray free electron laser science

ExaFEL is an HPC-capable X-ray Free Electron Laser (XFEL) data analysis software suite for both Serial Femtosecond Crystallography (SFX) and Single Particle Imaging (SPI) developed in collaboration with the Linac Coherent Lightsource (LCLS), Lawrence Berkeley National Laboratory (LBNL) and Los Alamos National Laboratory. ExaFEL supports real-time data analysis via a cross-facility workflow spanning LCLS and HPC centers such as NERSC and OLCF. Our work therefore constitutes initial path-finding for the US Department of Energy's (DOE) Integrated Research Infrastructure (IRI) program. We present the ExaFEL team's 7 years of experience in developing real-time XFEL data analysis software for the DOE's exascale supercomputers. We present our experiences and lessons learned with the Perlmutter and Frontier supercomputers. Furthermore we outline essential data center services (and the implications for institutional policy) required for real-time data analysis. Finally we summarize our software and performance engineering approaches and our experiences with NERSC's Perlmutter and OLCF's Frontier systems. This work is intended to be a practical blueprint for similar efforts in integrating exascale compute resources into other cross-facility workflows.

59 BASIC BIOLOGICAL SCIENCES↗