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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 253 records · Page 14
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Theory-guided experimental design in battery materials research

A reliable energy storage ecosystem is imperative for a renewable energy future, and continued research is needed to develop promising rechargeable battery chemistries. To this end, better theoretical and experimental understanding of electrochemical mechanisms and structure-property relationships will allow us to accelerate the development of safer batteries with higher energy densities and longer lifetimes. This Review discusses the interplay between theory and experiment in battery materials research, enabling us to not only uncover hitherto unknown mechanisms but also rationally design more promising electrode and electrolyte materials. We examine specific case studies of theory-guided experimental design in lithium-ion, lithium-metal, sodium-metal, and all-solid-state batteries. We also offer insights into how this framework can be extended to multivalent batteries. To close the loop, we outline recent efforts in coupling machine learning with high-throughput computations and experiments. Last, recommendations for effective collaboration between theorists and experimentalists are provided.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Solar Power + Electric Vehicle Charging: Capturing Synergies in Minnesota

Despite the state policy support, significant market barriers to decarbonization of transportation remain. Analysis conducted by the National Renewable Energy Laboratory (NREL) and others confirm that without routine access to charging infrastructure, both at home and in non-residential locations, bullish market forecasts are unlikely to materialize. Similarly, the expansion of EV charging and variable renewable energy deployment each have potentially disruptive and costly effects on the distribution grid. Finally, electrification of passenger vehicles is not enough to decarbonize transportation without pathways to carbon-free electrification, linking EV charging and clean energy generation. This document examines the opportunity to jointly deploy solar energy and EV charging infrastructure to capture synergistic value, mitigate for risks associated with integrating and scaling both solar and EV charging, and accelerate their mutual deployment.

14 SOLAR ENERGY↗
DOE OSTI2024

Direct Recycling of End-of-Life Cathode Material Through Redox Chemistry Mediators

Lithium-ion batteries (LIBs) are ideal for electric vehicles and electronic devices because of their high-power density and outstanding cycle life. The need for recycled LIBs material is pivotal for the sustainability of the renewable energy industry. The recycling process needs to be both economically and environmentally conscious. Direct recycling is cheaper and generates the least amount of waste compared to pyrometallurgical and hydrometallurgical processes. Direct recycling explored in this work is useful for reclaiming precious minerals from the End-of-Life (EOL) LIBs material. The EOL material has varying lithium deficiency, hence, redox mediator relithiation restores the lithium content rapidly and at low cost. The redox mechanism relithiate EOL cathode material by shuttling charges very fast between lithium metal and EOL cathode material. The redox mediator is oxidized to create lithium rich solvent and reduced to relithiate EOL cathode material. However, the process is sensitive to pH changes. The redox reaction creates acidic solvent, which may cause lithium leaching. Therefore, use of lithium hydroxide (LiOH) to remove impurities on the surface of the EOL material and as a lithium source creates a basic solution to prevent lithium leaching and relithiate EOL material. This approach will potentially pave way for fast quality cathode material recovery at a low cost.

cathode material↗
DOE OSTI2022

End-to-end optimization for battery materials and molecules by combining graph neural networks and reinforcement learning

The National Renewable Energy Laboratory (NREL), together with the Colorado School of Mines (CSM) and Colorado State University (CSU), has developed a machine learning-enhanced approach to design new battery materials. Currently, such materials are designed in part via numerous expensive high-fidelity computational simulations that predict the performance of a given composition. Even with computational screening tools, the vast landscape of possible molecular or crystal structures exceeds current and future computational capacity. Improving the efficiency by which new materials can be optimized will therefore disrupt the cost, risk, and time required to bring new energy solutions to the marketplace. Predicting the properties of an organic molecule or periodic crystalline material given its structure has grown increasingly common. These approaches leverage large-scale computational and experimental databases and ML approaches such as graph neural networks. The inverse design problem of finding a material that possesses desired properties is substantially more challenging, since enumerating all valid material structures is not feasible. In this project, we leveraged recent success in reinforcement learning to efficiently navigate this high-dimensional search space. Just as algorithms can find the optimal chess moves from nearly limitless options, we train an approach to evolve a simple starting structure into a complex structure that possess the desired properties. Our solution has been demonstrated by applying it to two related design application tasks for short- and long-term energy storage, respectively: (1) the design of solid-state ion conductors and (2) the design of organic redox-active materials. The project has resulted an open-source software library for material design, documented examples of applying the library to both organic and inorganic material optimization, and peer-reviewed publications detailing the data, computational models, and resulting candidate materials.

25 ENERGY STORAGE↗
DOE OSTI2021

Modeling Variable Renewable Energy and Storage in the Power Sector

The emergence of variable renewable energy and battery storage technologies have fundamentally transformed the electric power sector and generated demand for analysis to understand their roles in future energy systems. Although unique characteristics of these resources are well-recognized and require more sophisticated methodologies to capture effectively, guidance is limited on best practices and research gaps. This paper selectively reviews recent literature and draws upon our collective modeling experience to offer recommendations to analysts and consumers of model outputs on approaches for modeling variable renewable energy and storage in long-term electric sector models. We focus on regional- and national-scale models with technological, temporal, and spatial detail given their prevalence in planning and policy analysis, though insights are applicable in other settings. The review highlights how the research frontier has advanced in representing renewables and energy storage over the past decade; however, given the many considerations involved with appropriately capturing salient economic and operational characteristics of renewables, there is a gap between commonly used models and state-of-the-art methods. Model simplifications can materially impact policy analysis associated with power sector decarbonization and high renewables deployment, and improving model representations of variable renewables can enhance insights for policymakers and other stakeholders. This review can point the way for improved methods for established models and designs for emerging ones.

energy and environmental policy↗
DOE OSTI2022

Accelerating Catalyst Development for Biofuel Production through Multiscale Catalytic Fast Pyrolysis of Biomass over Mo2C

Advanced catalytic materials play an enabling role in producing renewable fuels and chemicals from biomass, thereby helping meet the global climate-change goals set forth by the Intergovernmental Panel on Climate Change. Herein, we present a multiscale approach to accelerate the catalyst-process development cycle for catalytic fast pyrolysis (CFP) of biomass over Mo2C. Mo2C has been shown to possess co-localized acidic and metallic sites and exhibit high activity for deoxygenation of biomass pyrolysis model compounds. However, critical knowledge gaps remain regarding the effectiveness of this catalyst for CFP of whole biomass. We address these knowledge gaps and demonstrate that Mo2C is effective at deoxygenating biomass-pyrolysis products in the presence of H2 but that it undergoes rapid selective and non-selective deactivation. The knowledge gaps addressed from this integrated study, targeting appropriate experiments across scales and feed types, enabled identification of critical modifications for advancing the CFP catalyst-process development cycle.

biofuels↗
DOE OSTI2022

Engineering of holocellulase in biomass-degrading fungi for sustainable biofuel production

Biofuels, such as bioethanol, are a clean and sustainable form of energy and have emerged as a viable alternative to fossil fuels. Plant biomass is an important raw material for the production of clean and renewable energy. The holocellulose contained in the composition of plants may be broken down into simple sugars, such as glucose, which are fermented by yeast to produce bioethanol. The conversion of glucose polymers into fermentable sugars is accomplished by enzymes known as holocellulases, which are produced by lignocellulolytic fungi. These enzymes act synergistically for the efficient degradation of cellulose polymers, and the fine and coordinated regulation of this process is performed by transcription factors (TFs). TFs are regulatory proteins that bind to the promoter region of their target genes (CAZymes, sugar transporters, signaling proteins, other TFs, etc.) to induce or repress their transcription. This review aims to understand the main regulatory mechanisms involved in plant biomass degradation by the most studied lignocellulolytic fungi Trichoderma sp., Aspergillus sp., Penicillium sp., and Neurospora crassa. In this context, the most studied TFs related to holocellulose degradation and genetic modification of TFs or promoters as a valuable tool to improve enzyme production for biotechnological purposes have been discussed. Furthermore, this review enables the expansion of knowledge on the regulation of the cellulolytic system of filamentous fungi and the application of this knowledge to the improvement of numerous bioproducts. Engineering TFs and promoters may yield more efficient strains that may be active in plant biomass hydrolysis. In this way, the technological processes for obtaining ethanol from lignocellulose may become more commercially viable.

09 BIOMASS FUELS↗
DOE OSTI2024

Sulfonated polybenzimidazole membrane with graphene oxide additive for 2,3-butanediol/water separation: A molecular simulation

Membrane separation for 2,3-butanediol (2,3-BDO) recovery from fermentation broth is highly valued for sustainable and renewable processes, but it requires efficient membrane materials. Here, this work evaluates the sulfonated polybenzimidazole (sPBI) and its graphene oxide (GO) doped composite membrane for separating 2,3-BDO and water via atomistic simulations. Density functional theory calculations are applied to identify various forms of sPBI structures and quantify their binding interactions with 2,3-BDO and water. Classical molecular dynamic simulations are used to evaluate the structural changes, diffusivity, and selectivity of 2,3-BDO and water in different sPBI models, GO surfaces, and GO-doped sPBI composite models. Our results suggest that sPBI slightly increases the crystallinity of the membrane structures, enhances the adsorption strength for both 2,3-BDO and water, and improves the water/2,3-BDO selectivity by 2–3 times. The GO surfaces display a maximum selectivity at a surface coverage of 0.1–0.15 for both hydroxyl and epoxy surface groups. The addition of GO flakes to sPBI creates new interaction sites for 2,3-BDO and water at the interface of sPBI and GO, and the water/2,3-BDO selectivity of GO-doped sPBI models is further increased up to 3 times. This work illustrates how the integrated addition of sPBI and GO flakes offers a promising approach to selective separation of 2,3-BDO and water, providing theoretical guidance for polybenzimidazole-based membranes in the potential application of 2,3-BDO recovery.

2,3-butanediol↗
DOE OSTI2025

Hemicellulose Modulates Nanoscale Lignin Architecture in Synthetic Plant Cell Walls

Cellulose, hemicellulose, and lignin─the most abundant biopolymers on Earth─compose the structural matrix of plant biomass, providing renewable resources critical to bioenergy and sustainable materials. Despite their importance, the nanoscale mechanochemical processes underlying lignocellulose assembly during plant secondary cell wall formation remain poorly understood, hindering advancements in biomass conversion technologies. Here, in this study, we synthesize a biomimetic model system comprising cellulose–hemicellulose nanofibrils (CHN) to examine guaiacyl lignin polymerization in a physiologically relevant context. Using advanced nanocharacterization─scattering-type scanning near-field optical microscopy (s-SNOM) with infrared nanospectroscopy coupled to solid-state nuclear magnetic resonance (NMR)─we reveal that hemicellulose presence considerably modulates lignin deposition and alters its interunit bond distribution. Specifically, hemicellulose-rich environments dramatically reduce lignin deposition by approximately 50% and yield highly condensed lignin structures characterized by severely reduced β–O–4′ linkages (<2%) and suppressed β–β′ linkages. Conversely, cellulose-alone scaffolds support notably higher β–O–4′ content (∼10%), resulting in a more uniform nanoscale lignin coating. Our work helps explain how accessible hemicellulose sites, both sterically and chemically, direct radical coupling during lignification, fundamentally reshaping lignin’s nanoscale architecture. These findings deepen our mechanistic understanding of plant cell wall biosynthesis and inform strategies aimed at enhancing biomass deconstruction efficiency for sustainable bioenergy applications.

NMR↗
DOE OSTI2024

Influence of loblolly pine anatomical fractions and tree age on oil yield and composition during fast pyrolysis

Fast pyrolysis of woody materials is a technology pathway for producing renewable fuels and chemicals. This is a presentation of isolating needles, bark, and stemwood from a single tree as well as isolating stemwood and whole tree samples from the same species of tree with different ages and pyrolyzing each individually as well as in mixtures. This gives insight into the role of tree anatomical fractions on the resulting intermediate oil product as well as into interactions between these components. The highest carbon content oil (45.1 wt% as received) was produced from a one-to-one mixture of stemwood and needles, followed by the pure stemwood (43.4–43.8 wt% as received), while the lowest oil carbon content was from a one-to-one blend of bark and needles (26.7 wt% as received). The pyrolysis oil yield (combining oil and aqueous where separation occurred) varied from 54 wt% as received (needles) to 72.3 wt% as received (stemwood). When comparing trees of different ages, we find the change in the ratio of the anatomical fractions is a dominant factor in the product composition and yields, while the product composition and yields vary slightly with tree age when only the stemwood is pyrolyzed. Here, in this study, we present the bench-scale pyrolysis, yields, and product characterization of loblolly pine feedstocks (13- vs. 23 year-old, residues, air-classified residues, whole tree, needles, bark, and stemwood).

09 BIOMASS FUELS↗
DOE OSTI2022

Opportunities for Utilization of Low-Cost Algae Resources: Techno-Economic Analysis Screening for Near-Term Deployment (Parts 1 and 2)

This report presents a comprehensive techno-economic analysis (TEA) for the production, collection, or procurement of several low-cost algae resources that may otherwise be considered "waste" biomass materials today, as well as the utilization of these materials through exemplary conversion processes to produce renewable fuels and chemicals. In contrast to conventional TEA models attributed to large-scale algae "farming" approaches, which may be able to produce substantially more biomass and thus fuels/products at a national scale in the future, this assessment focuses on understanding opportunities and costs for such "waste" algal biomass resources as may be available at considerably lower cost today. Economics for base case assumptions and a range of sensitivity scenarios are presented, employing conversion technologies that are simple and well understood, and thus may be deployed at smaller community scale in the near term, as a means to support and expand a nascent algae industry on the way to employing a larger commercial algae farm approach for commodity-scale production. Specifically, three algal biomass resources are considered in this assessment, as may be sourced from (1) municipal wastewater treatment (WWT) utilizing algae in place of more conventional technologies for nitrogen/phosphorus removal, (2) collection and removal of harmful algal bloom (HAB) biomass as proliferates in certain inland water bodies, and (3) procurement of residual biomass following commercial lipid extraction (EXT) operations performed at smaller scale by industry today focused on higher-value nutraceutical applications. These three resources are evaluated through two conversion pathways: (1) combined algal biomass processing (CAP) through a simple/low-complexity configuration, and (2) anaerobic digestion (AD). The CAP pathway produces liquid fuels and chemical coproducts (polymer for off-site upgrading to bioplastics), whereas the AD pathway produces biogas (specifically renewable natural gas [RNG]) and crop fertilizer coproducts. To streamline the discussion, this report is broken into two sections: Part 1 focuses on WWT-derived biomass, and Part 2 on HAB and EXT biomass.

09 BIOMASS FUELS↗
DOE OSTI2022

Climate Change 2022: Mitigation of Climate Change. Contribution of Working Group III to the Sixth Assessment Report of the Intergovernmental Panel on Climate Change, Chapter 11

The AR5 was published in 2014. The Paris Agreement and the 17 Sustainable Development Goals (SDGs) were adopted in 2015. An increasing number of countries have since announced ambitions to be carbon neutral by 2045–2060. The COVID-19 pandemic shocked the global economy in 2020 and motivated economic stimulus with demands for green recovery and concerns for economic security. All this has created a new context and a growing recognition that all industry, including the energy and emissions intensive industries, need to reach net zero GHG emissions. There is an ongoing mind shift around the opportunities to do so, with electrification and hydrogen emerging among key mitigation options as a result of renewable electricity costs falling rapidly. On the demand side there has been renewed attention to end-use demand, material efficiency, and more and better-quality recycling measures. This chapter takes its starting point in this new context and emphasizes the need for deploying innovative processes and practices in order to limit the global warming to 1.5°C or 2°C (IPCC 2018a).

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

FueL Additives for Solid Hydrogen (FLASH) Carriers for Electric Aviation

Most UAV technologies currently rely on (non-renewable) electric power. Fuel cells with material-based H2 storage addresses this limitation and can be cost effective. The goals of this project are to develop FLASH formulation that can deliver 6g H2/100g fuel, to design, build and test fuel cell cartridge compatible with FLASH, and to test FLASH with 600 W fuel cell system and quantify cartridge and system specific energy.

AMR↗
NASA NTRS2010

A Lunar Electromagnetic Launch System for In-Situ Resource Utilization

Future human exploration of the moon will require the development of capabilities for in-situ resource utilization (ISRU). Transport of lunar-derived commodities such as fuel and oxygen to orbiting resource depots has been proposed to enable refueling landers or other vehicles. A lunar electromagnetic launch (LEML) system could be an effective means of transporting materials, as an alternative to non-renewable chemical-based propulsion systems. An example LEML concept is presented based on previous studies, existing EML technologies, and NASA's human exploration architecture. A preliminary assessment of the cost-versus-benefit of such a system is also offered; the conclusion, however, is not as favorable for LEML as originally suggested.

Wright, Michael R.↗
DOE OSTI2021

Opportunities and Challenges of Lignin Utilization

Lignin is the most abundant non-carbohydrate component of plant cell walls and the largest aromatic source on earth. It is gaining more attention due to its potentials for many industrial applications. Compared to the applications of carbohydrate components like cellulose and hemicellulose, the utilization of lignin is challenging due to its natural rigidity, heterogeneity, and complexity. On the other hand, the successful utilization of lignin can broaden the spectrum of renewable resources in producing chemicals, fuels, and materials. In addition, value-added lignin products can enhance the economic competitivity of many biofuels and biochemicals mainly produced from cellulose and hemicellulose. In the last few decades, there have been notable improvements in fundamental understandings of the plant cell wall, lignin chemistry, catalysis, and other engineering principles, as well as the development of diverse conversion and characterization technologies. Prior to the detailed discussions of recent lignin utilization strategies through decomposition approaches such as thermochemical, biological, photoelectrochemical and electrochemical depolymerization and material approaches including carbon materials, adsorbents, thermosets, thermoplastics, hydrogels and nanoparticles, this chapter briefly discusses the types of lignin and its potentials and limitations based on its characteristics and applied processes.

Geun yoo, Chang↗
DOE OSTI2022

2.2.2.405 - Verdant/NREL Research Measurement Campaign

The marine renewable energy industry primarily uses thermoset composite materials for blades and other hydrodynamic components, which can have up to 50% reduction in strength when exposed to seawater and are not recyclable. Thermoplastic composite materials have been shown at a coupon-scale to have improved seawater saturated properties but have not been validated at full scale. The primary goal of the project is to demonstrate the structural properties of thermoplastic-fiberglass composite blades compared to epoxy-fiberglass composite blades in seawater at a tidal energy site on an operational turbine. Through this work, NREL manufactured, tested and deployed thermoplastic blades and a data acquisition system on Verdant Power's turbine TriFrame in the East River, NYC. The thermoplastic blades and DAQ were retrieved after a 6-month deployment with no signs of degradation and all cable connections, structural supports and strain gages had a 100% survival rate. The blades are currently undergoing post-deployment structural validation to compare their performance to traditional epoxy blades that were deployed for the same amount of time. This will increase confidence in thermoplastic materials and move it closer to commercial adoption, as well as increase confidence in the design of a DAQ and instrumentation method for a tidal turbine. However, due to an error in the DAQ software that was introduced after the DAQ and software were validated, there was no loads data collected during the deployment.

blade testing↗
DOE OSTI2022

End-to-End Optimization for Battery Materials and Molecules by Combining Graph Neural Networks and Reinforcement Learning

The National Renewable Energy Laboratory (NREL), together with the Colorado School of Mines (CSM) and Colorado State University (CSU), has developed a machine learning-enhanced approach to the design of new battery materials. Currently, such materials are designed in part via numerous expensive high-fidelity computational simulations that predict the performance of a given composition. Even with computational screening tools, the vast landscape of possible molecular or crystal structures exceeds current and future computational capacity. Improving the efficiency by which new materials can be optimized will therefore disrupt the cost, risk, and time required to bring new energy solutions to the marketplace. Predicting the properties of an organic molecule or periodic crystalline material given its structure has grown increasingly common. These approaches leverage large-scale computational and experimental databases and ML approaches such as graph neural networks. The inverse design problem of finding a material that possesses desired properties is substantially more challenging, since enumerating all valid material structures is not feasible. In this project, we leveraged recent success in reinforcement learning to efficiently navigate this high-dimensional search space. Just as algorithms can find the optimal chess moves from nearly limitless options, we train an approach to evolve a simple starting structure into a complex structure that possess the desired properties. Our solution has been demonstrated by applying it to two related design application tasks for short- and long-term energy storage, respectively: (1) the design of solid-state ion conductors and (2) the design of organic redox-active materials. The project has resulted an open-source software library for material design, documented examples of applying the library to both organic and inorganic material optimization, and peer-reviewed publications detailing the data, computational models, and resulting candidate materials.

25 ENERGY STORAGE↗
DOE OSTI2023

The Linkage Between Electro-Chemical Mechanical Instabilities in Battery Materials

Battery chemistry must be diversified to achieve a sustainable energy landscape by effectively utilizing renewable energy sources. Alkali metal-ion, all-solid-state, metal–air batteries, and multivalent batteries offer unique cost, safety, raw material abundance, energy, and power density solutions. However, realizing these “beyond Li-ion batteries” must uncover their working principles and performance & property relationships. In this aspect, mitigating chemo-mechanical instabilities in the structure and surface of the electrodes plays a crucial role in their performance. Unfortunately, the coupling between electrochemical and mechanical interactions is often poorly understood due to a lack of operando characterization. Here, this review article explains the working principles of curvature measurement and digital image correlation for measuring stress and strain generations in battery materials. We provided specific examples of how these operando mechanical measurements shed light on instabilities in alkali metal ion electrodes, solid electrolytes, Li-O 2 batteries, and aqueous Zn-ion batteries. Operando mechanical measurements offer an effective way to map changes in the physical fingerprint of the battery materials, therefore providing crucial information to elucidate instabilities in battery materials.

25 ENERGY STORAGE↗