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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 361 records · Page 20
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Electrochemical Imaging of Precisely‐Defined Redox and Reactive Interfaces

Abstract Understanding the diverse electrochemical reactions occurring at electrode‐electrolyte interfaces (EEIs) is a critical challenge to developing more efficient energy conversion and storage technologies. Establishing a predictive molecular‐level understanding of solid electrolyte interphases (SEIs) is challenging due to the presence of multiple intertwined chemical and electrochemical processes occurring at battery electrodes. Similarly, chemical conversions in reactive electrochemical systems are often influenced by the heterogeneous distribution of active sites, surface defects, and catalyst particle sizes. In this mini review, we highlight an emerging field of interfacial science that isolates the impact of specific chemical species by preparing precisely‐defined EEIs and visualizing the reactivity of their individual components using single‐entity characterization techniques. We highlight the broad applicability and versatility of these methods, along with current state‐of‐the‐art instrumentation and future opportunities for these approaches to address key scientific challenges related to batteries, chemical separations, and fuel cells. We establish that controlled preparation of well‐defined electrodes combined with single entity characterization will be crucial to filling key knowledge gaps and advancing the theories used to describe and predict chemical and physical processes occurring at EEIs and accelerating new materials discovery for energy applications.

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

Adoption of biofuels for marine shipping decarbonization: A long‐term price and scalability assessment

Abstract This study assessed the long‐term annual biofuel production capacity potential and price in the United States and shed light on the prospect of biofuel adoption for marine propulsion. A linear programming model was developed to assist the projections and provide insightful analyses. The projected long‐term (2040) maximum annual capacity of biofuels in the United States is 245 million metric tons (Mt) or 65 billion gallons of heavy fuel oil gallon equivalent (HFOGE) when based on the median feedstock availability. Between 2022 (near‐term) and 2040, the potential biofuel capacity increases by over 40%, attributed to increased feedstock availability. At a price range up to $500/t, biodiesel is the main product, and the annual capacity (12 Mt) is limited to feedstock availability constraints. Biodiesel and corn ethanol are the main biofuels at a price range up to $750/t. At a higher price point (above $750/t), the biofuel types and annual capacities increase substantially (218 Mt per year). Biofuels above this price include gasoline‐, jet‐, and diesel‐range blendstocks, as well as bio‐methanol, bio‐propane, and biogas. This study concludes that the US domestic feedstock availability coupled with advanced conversion technologies can produce substantial amounts of biofuels to achieve a critical mass and be impactful as alternative marine fuels. There is also a need to improve the biofuel price for marine shipping adoption. Policies and economic incentives that provide temporary financial support would help facilitate maritime biofuel adoption. © 2022 Alliance for Sustainable Energy, LLC. Biofuels, Bioproducts and Biorefining published by Society of Industrial Chemistry and John Wiley & Sons Ltd.

09 BIOMASS FUELS↗
DOE OSTI2022

A separations and purification process for improving yields and meeting fuel contaminant specifications for high-octane gasoline produced from dimethyl-ether over a Cu/BEA catalyst

In this work, we have been developing a three-step conversion of biomass-derived syngas to methanol to dimethyl-ether (DME) to non-aromatic hydrocarbons for use as high-octane gasoline and sustainable aviation fuel. This process produces branched alkanes from DME using a Cu/BEA catalyst and is a promising alternative to other syngas conversion processes such as Fischer-Tropsch to linear alkanes and traditional ZSM-5 catalyzed methanol to aromatic gasoline. In this short article we describe some advances in our understanding related to separations and purification via the use of more detailed experimental speciation in an updated process model involving multiple phase equilibrium-based separation steps. Primary modeled reactor outlet constituents (and weight %) are: C3 and lighter hydrocarbon gases (11.1%), C4s (54.5%), H 2 (1.2%), CO 2 (2.9%), water (5.0%), unreacted DME (16.5%), methanol (2.3%), and C5+ hydrocarbons (6.4%). DME (the primary reactant) and H 2 recycle and reuse are important for the overall process efficiency, and the recycle of C4s is important to increase the C5+ yield via reactivation and homologation. Thus H 2 , C4s, and DME are targeted for recycle, while methanol and water need to be removed from the product to conform with fuel specifications. Model predictions from Aspen Plus using the NRTL-RK property method indicate a fuel composition with C5+ content of 97.1 wt%, with minor constituents: 2.4 wt% C4s, 0.3 wt% methanol, 0.1 wt% DME, 0.03 wt% water, and 0.01 wt% C3s. These ranges of minor components conform with fuel quality requirements, and the modeled product is amenable for unconstrained blending to boost gasoline octane ratings.

09 BIOMASS FUELS↗
DOE OSTI2025

Carbon‐negative hydrogen from ethanol via catalytic oxidative reforming

Abstract This study evaluated a commercial technology for producing low‐ or negative‐carbon hydrogen through ethanol catalytic oxidative reforming, focusing on the life cycle greenhouse gas emissions, or carbon intensity (CI). Various scenarios were analyzed: (a) comparing corn ethanol (first‐generation or Gen1 ethanol) and cellulosic ethanol (second‐generation or Gen2 ethanol) as feedstocks; (b) assessing carbon capture and sequestration (CCS) for CO 2 from upstream fermentation; and (c) evaluating oxygen sourcing via air separation units vs. on‐site or off‐site water electrolysis using a proton exchange membrane. Findings indicate that the CI for hydrogen production using Gen2 ethanol from corn stover is lower than that of Gen1 corn ethanol. Additionally, using proton exchange membrane‐generated oxygen results in a lower CI than air separation unit‐generated oxygen, regardless of the sourcing method. Implementing CCS for the hydrogen production plant's evolved CO 2 is essential for achieving a net‐negative CI for hydrogen from Gen1 ethanol. All examined scenarios, including both ethanol generations, oxygen sources, and CCS applications, demonstrated a net‐negative carbon intensity, surpassing the life cycle greenhouse gas emissions threshold of 0.45 kg CO 2 e/kg to enable policy credits as outlined in the Inflation Reduction Act §45V. In comparison, the CI for hydrogen from steam methane reforming stands at 3.4 kg CO 2 e/kg with CCS and 9.4 kg CO 2 e/kg without CCS.

08 HYDROGEN↗
DOE OSTI2026

Simulating competition in the US bioeconomy to produce hard‐to‐electrify transportation fuels using limited biomass resources

This study presents a novel bioeconomy optimization framework, BiOpt, designed to address critical questions regarding the strategic use of limited US biomass resources for biofuel production. By integrating detailed techno-economic analyses, life cycle assessments, and resource assessment data, BiOpt optimizes resource distributions across competing technologies to maximize economic performance and/or minimize greenhouse gas emissions. Using feedstock scenarios from the 2023 Billion Ton Study, the analysis explores optimal biomass allocations across sustainable aviation fuel, diesel, and marine biofuel conversion pathways given varying production targets and policy incentives. Results demonstrate distinct feedstock preferences and pathway utilizations when prioritizing economic returns vs. emissions reductions. For instance, fats, oils, and greases were highly favored in cost-optimized scenarios, while low-carbon feedstocks such as wet waste dominated greenhouse gas-minimized strategies. The findings underscore the pivotal role of policy incentives and technological advances in shaping biofuel supply chains and provide actionable insights for scaling sustainable biofuel production to decarbonize hard-to-electrify sectors. This framework offers a robust tool for policymakers and stakeholders to evaluate biofuel strategies that balance energy output, economic viability, and environmental impact.

09 BIOMASS FUELS↗
DOE OSTI2024

Metabolic Engineering of Nonmodel Yeast Issatchenkia orientalis SD108 for 5–Aminolevulinic Acid Production

Biological production of 5-aminolevulinic acid (5-ALA) has received growing attention over the years. However, there is the tradeoff between 5-ALA biosynthesis and cell growth because the fermentation broth will become acidic due to the production of 5-ALA. To address this limitation, we engineered an acid-tolerant yeast, Issatchenkia orientalis SD108, for 5-ALA production. We first discovered that the cell growth rate of I. orientalis SD108 was boosted by 5-ALA and its endogenous ALA synthetase (ALAS) showed higher activity than those homologs from other yeasts. The titer of 5-ALA was improved from 28 mg/L to 120-, 150-, and 300 mg/L, by optimizing plasmid design, overexpressing a transporter, and increasing gene copy number, respectively. After redirecting the metabolic flux using the pyruvate decarboxylase (PDC) knockout strain (SD108ΔPDC) and culturing with urea, we increased the titer of 5-ALA to 510 mg/L, a 13-fold enhancement, proving the importance of the newly identified IoALAS with higher activity and the strategic selection of nitrogen sources for knockout strains. This study demonstrates the acid-tolerant I. orientalis SD108ΔPDC has a high potential for 5-ALA production at a large scale in the future.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

Ultrasmall Cu Nanoparticles Supported on Crystalline, Mesoporous ZnO for Selective CO 2 Hydrogenation

Converting CO 2 to value-added chemicals, e. g., CH 3 OH, is highly desirable in terms of the carbon cycling while reducing CO 2 emission from fossil fuel combustion. Cu-based nanocatalysts are among the most efficient for selective CO 2 -to-CH 3 OH transformation; this conversion, however, suffers from low reactivity especially in the thermodynamically favored low temperature range. We herein report ultrasmall copper (Cu) nanocatalysts supported on crystalline, mesoporous zinc oxide nanoplate (Cu@mZnO) with notable activity and selectivity of CO 2 -to-CH 3 OH in the low temperature range of 200–250 °C. Cu@mZnO nanoplates are prepared based on the crystal-crystal transition of mixed Cu and Zn basic carbonates to mesoporous metal oxides and subsequent hydrogen reduction. Under the nanoconfinement of mesopores in crystalline ZnO frameworks, ultrasmall Cu nanoparticles with an average diameter of 2.5 nm are produced. Cu@mZnO catalysts have a peak CH 3 OH formation rate of 1.13 mol h −1 per 1 kg under ambient pressure at 246 °C, about 25 °C lower as compared to that of the benchmark catalyst of Cu−Zn−Al oxides. In conclusion, our new synthetic strategy sheds some valuable insights into the design of porous catalysts for the important conversion of CO 2 -to-CH 3 OH.

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

Structure- and Interaction-Based Design of Anti-SARS-CoV-2 Aptamers

Aptamer selection against novel infections is a complicated and time-consuming approach. Synergy can be achieved by using computational methods together with experimental procedures. In this study, we aim to develop a reliable methodology for a rational aptamer in silico et vitro design. The new approach combines multiple steps: (1) Molecular design, based on screening in a DNA aptamer library and directed mutagenesis to fit the protein tertiary structure; (2) 3D molecular modeling of the target; (3) Molecular docking of an aptamer with the protein; (4) Molecular dynamics (MD) simulations of the complexes; (5) Quantum-mechanical (QM) evaluation of the interactions between aptamer and target with further analysis; (6) Experimental verification at each cycle for structure and binding affinity by using small-angle X-ray scattering, cytometry, and fluorescence polarization. By using a new iterative design procedure, structure- and interaction-based drug design (SIBDD), a highly specific aptamer to the receptor-binding domain of the SARS-CoV-2 spike protein, was developed and validated. The SIBDD approach enhances speed of the high-affinity aptamers development from scratch, using a target protein structure. The method could be used to improve existing aptamers for stronger binding. This approach brings to an advanced level the development of novel affinity probes, functional nucleic acids. It offers a blueprint for the straightforward design of targeting molecules for new pathogen agents and emerging variants.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2024

Cellular Phosphate Sensing and Anion Binding by an Azacrown‐Calixpyrrole Hybrid

A hybrid receptor-sensor for anions originating from the merging of positively charged ammonium moieties for electrostatic attraction/stronger binding of azacrowns with directionality of calixpyrrole hydrogen bond donors for selectivity is investigated. As demonstrated this hybrid receptor-sensor shows a remarkable selectivity for orthophosphate even in the presence of other phosphates and anions found in cellular materials (K assoc H 2 PO 4 − >H 2 P 2 O 7 2− >AMP − ≫ADP 2− or ATP 3− over halides, nitrate, or hydrogen sulfate; all Na + salts in water) but also cellular polyphosphate or phospholipids. This selectivity is harnessed in a real-time monitoring of cell lysis by lysozyme, which releases orthophosphate and other phosphates and anions from the cells. This sensitive (LOD 0.4 μM) fluorescence-based microscale method compares favorably with the state-of-the-art techniques but can easily be practiced in a high-throughput screening (HTS) manner. The anion binding and selectivity in aqueous solutions were investigated by NMR and put in context with phosphate binding of the parent calix[4]pyrrole. The microscopic understanding of anion binding by the hybrid receptor was then obtained from a combination of density functional theory (DFT), classical molecular dynamics (MD) with explicit water solvation, and ab initio MD (AIMD) simulations. Correlating the NMR and fluorescence binding data with studies of solvation of the receptor, phosphate anion, and the resulting complex confirms the binding is largely driven by entropic component (TΔS) associated with receptor and anion desolvation.

Anions↗
DOE OSTI2021

FPGA-based HPC accelerators: An evaluation on performance and energy efficiency

Hardware specialization is a promising direction for the future of digital computing. Reconfigurable technologies enable hardware specialization with modest non-recurring engineering cost, but their performance and energy efficiency compared to state-of-the-art processor architectures remain an open question. In this article, we use FPGAs to evaluate the benefits of building specialized hardware for numerical kernels found in scientific applications. In order to properly evaluate performance, we not only compare Intel Arria 10 and Xilinx U280 performance against Intel Xeon, Intel Xeon Phi, and NVIDIA V100 GPUs, but we also extend the Empirical Roofline Toolkit (ERT) to FPGAs in order to assess our results in terms of the Roofline model. We show design optimization and tuning techniques for peak FPGA performance at reasonable hardware usage and power consumption. As FPGA peak performance is known to be far less than that of a GPU, we also benchmark the energy efficiency of each platform for the scientific kernels comparing against microbenchmark and technological limits. Results show that while FPGAs struggle to compete in absolute terms with GPUs on memory- and compute-intensive kernels, they require far less power and can deliver nearly the same energy efficiency.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Hybrid Chemo-Mechanical Plastics Recycling: Solvent-free, High-speed Reactive Extrusion of Low-Density Polyethylene

Low-Density Polyethylene (LDPE) is ubiquitous in the packaging industry due to its flexibility, toughness, and low cost. However, it is typically contaminated with other materials, seriously limiting options for mechanical recycling. Interest in chemical recycling techniques such as pyrolysis and hydrothermal liquefaction is growing, but most of these processes face technoeconomic challenges that have limited commercial deployment. We present a hybrid chemo-mechanical approach using reactive twin-screw extrusion (TSE) for tailoring the molecular weight and chain structure of reclaimed LDPE. Two types of zeolite catalysts at several loading levels were evaluated over a range of processing conditions. Structural, thermal, and rheological properties of the extruded samples were investigated and compared to virgin LDPE and LDPE extruded without the catalyst. A nuclear magnetic resonance spectroscopic technique was used to investigate changes in the structure of the polymer. LDPE extruded with microporous y-zeolite showed lower degradation temperature and increased short chain branching. Mesoporous MCM-41 also induced increased branching but had no effect on degradation temperature. The theoretical mechanical energy input for the chemical modification was calculated using process modeling. The demonstrated hybrid reactive extrusion process provides a potential low-cost, simple approach for repurposing LDPE-based flexible packaging as coatings and adhesives.

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

Trade-offs of forest management scenarios on forest carbon exchange and threatened and endangered species habitat

Management of forest lands under climate warming poses challenges to managers, some of which are difficult to predict. Examining the trade-offs associated with forest stewardship choices is essential to avoid consequences with loss of natural capital. We utilized LANDIS-II process model simulations for three forested sites located in disparate parts of the United States with the purpose of understanding the trade-offs imposed by management choices under climate warming and associated wildfire. There were only small trade-offs that emerged from the simulations, between habitat area for threatened and endangered species (TES), net ecosystem exchange for CO2 (NEE), and risk of wildfire. Stand management in the form of thinning and prescribed burning typically increased NEE while simultaneously increasing habitat for TES, while reducing the risk of wildfire. These benefits were also observed under a climate warming scenario; however, the benefits were greatly outweighed by the negative impacts f warming on both TES habitat and NEE. Balancing these ecosystem services via thinning and burning treatments is a strategic approach to mitigate risks of wildfire both currently and under a warming future climate.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Degradation Diagnostics from the Subsurface of Lithium-Ion Battery Electrodes

Despite the long-established rocking-chair theory of lithium-ion batteries (LIBs), developing novel characterization methodology with higher spatiotemporal resolution facilitates a better understanding of the solid electrolyte interphase studies to shape the reaction mechanisms. In this work, we develop a Xenon ion plasma focused ion beam (Xe + PFIB)-based characterization technique to probe the cross-sectional interface of both ternary cathode and graphite anode electrodes, with the focus on revealing the chemical composition and distribution underneath the electrode surface by in-depth analysis of secondary ions. Particularly, the lithium fluoride is detected in the pristine cathode prior to contact with the electrolyte, reflecting that the electrode degradation is in the form of the loss of lithium inventory during electrode preparation. This degradation is related to the hydrolysis of the cathode material and the decomposition of the PVDF binder. Here, through the quantitative analysis of the transition-metal degradation products, manganese is found to be the dominant element in the newly formed inactive fluoride deposition on the cathode, while no transition metal signal can be found inside the anode electrode. These insights at high resolution implemented via a PFIB-based characterization technique not only enrich the understanding of the degradation mechanism in the LIBs but also identify and enable a high-sensitivity methodology to obtain the chemical survey at the subsurface, which will help remove the capacity-fade observed in most LIBs.

25 ENERGY STORAGE↗
DOE OSTI2025

Uncertainty in inventories for life cycle assessment: State‐of‐the‐art, challenges, and new technologies

Uncertainty is a critical factor that can hinder the quality and potential applications of life cycle assessment (LCA) results. A prominent source of uncertainty stems from the life cycle inventory (LCI) data. Various methodologies exist to estimate the uncertainty associated with LCI data, primarily based on the widely used structured pedigree matrix approach or the computationally intensive Monte Carlo simulation. This perspective review explores how new technologies (e.g., computational algorithms and data collection methods) from data science and related fields can contribute to identifying, quantifying, and reducing uncertainty in LCI modeling. A brief overview of the sources of uncertainty in LCI modeling and how they are addressed in current LCA practice is provided. Additionally, several new technologies are identified, and the potential benefits of their implementation in reducing uncertainties in LCI modeling are discussed. This perspective review concludes by identifying potential areas that require further development for these technologies.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2022

Probabilistic constrained Bayesian inversion for transpiration cooling

Abstract To enable safe operations in applications such as rocket combustion chambers, the materials require cooling to avoid material damage. Here, transpiration cooling is a promising cooling technique. Numerous studies investigate possibilities to simulate and evaluate the complex cooling mechanism. One naturally arising question is the amount of coolant required to ensure a safe operation. To study this, we introduce an approach that determines the posterior probability distribution of the Reynolds number using an inverse problem and constraining the maximum temperature of the system under parameter uncertainties. Mathematically, this chance inequality constraint is dealt with by a generalized polynomial chaos expansion of the system. The posterior distribution will be evaluated by different Markov chain Monte Carlo based methods. A novel method for the constrained case is proposed and tested among others on two‐dimensional transpiration cooling models.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Determining the twist angle of stacked MoS 2 layers using machine learning-assisted low-frequency interlayer Raman fingerprints

The investigation of twisted stacked few-layer MoS 2 has revealed novel electronic, optical, and vibrational properties over an extended period. For the successful integration of twisted stacked few-layer MoS 2 into a wide range of applications, it is crucial to employ a noninvasive, versatile technique for characterizing the layered architecture of these complex structures. Here, in this work, we introduce a machine learning-assisted low-frequency Raman spectroscopy method to characterize the twist angle of few-layer stacked MoS 2 samples. A feedforward neural network (FNN) is utilized to analyze the low-frequency breathing mode as a function of the twist angle. Moreover, using finite difference method (FDM) and density functional theory (DFT) calculations, we show that the low-frequency Raman spectra of MoS 2 are mainly influenced by the effect of the nearest and second nearest layers. A new improved linear chain model (TA-LCM) with taking the twist angle into the consideration is developed to understand the interlayer breathing modes of stacked few-layer MoS 2 . This approach can be extended to other 2D materials systems and provides an intelligent way to investigate naturally stacked and twisted interlayer interactions.

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

Winter inverse lake stratification under historic and future climate change

Millions of lakes inversely stratify during winter. Seemingly subtle variations in the duration of winter stratification can have major ecological effects by, for example, altering the vertical distribution of oxygen and nutrients in lakes. Yet, the influence of climate change on winter stratification has been largely unexplored. To fill this knowledge gap, here we used a lake-climate model ensemble to investigate changes in winter stratification from 1901 to 2099 across 12,242 representative lakes situated throughout the Northern Hemisphere. By the end of the 21st century, winter stratification duration is projected to shorten by an average of 18.5–53.9 d under Representative Concentration Pathways (RCPs) 2.6–8.5. Projected changes are faster in warmer geographical regions, in which 35–69% of lakes will no longer inversely stratify by 2070–2099 under RCPs 2.6–8.5. This shortening and loss of winter stratification will likely have numerous implications for lakes, including the misalignment of lifecycle events causing shifts in biodiversity.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Benzotriazole‐Based Nonfused Ring Acceptors for Efficient and Thermally Stable Organic Solar Cells

Abstract Nonfused ring acceptors (NFRAs) have attracted significant attention for nonfullerene organic solar cells (OSCs) owing to their chemical tunability and facile synthesis. In this study, a benzotriazole‐based NFRA with chlorinated end groups (Triazole‐4Cl) is developed to realize highly efficient and thermally stable NFRA‐based OSCs; an analogous NFRA with nonchlorinated end groups (Triazole‐H) is synthesized for comparison. Triazole‐4Cl film exhibits the high‐order packing structure and the near‐infrared absorption capability, which are advantageous in charge transport and light harvesting of the resulting OSCs. In particular, the strong crystalline behavior of Triazole‐4Cl results in enhanced self‐aggregation, leading to high charge carrier mobility. Owing to these properties, a PBDB‐T (polymer donor):Triazole‐4Cl OSC demonstrates a high short‐circuit current, fill factor, and power conversion efficiency (PCE = 10.46%), outperforming a PBDB‐T:Triazole‐H OSC (PCE = 7.65%). In addition, the thermal stability of a PBDB‐T:Triazole‐4Cl OSC at an elevated temperature of 120 °C exceeds that of a PBDB‐T:Triazole‐H OSC. This is mainly attributed to the significantly higher cold crystallization temperature of Triazole‐4Cl (205.9 °C). This work provides useful guidelines for the design of NFRAs to achieve efficient and thermally stable NFRA‐based OSCs.

Polymer Science↗