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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 1,603 records · Page 89
All sourcesNASA NTRSDOE OSTI
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 OSTI2026

From models to reality: a systematic review on simulated and measured residential heat pump energy savings

High-performance HVAC solutions are central to residential energy management. A substantial share of these are electric, reversible-cycle systems, with heat pumps representing the largest portion of current and near-term adoption. This review synthesizes peer-reviewed and grey literature on residential space heating and cooling heat pumps. The academic literature is dominated by modeling (73.8%), with limited field measurement (13.1%). Grey literature from United States serve as a supplemental resource providing measured savings. Conversions from electric-resistance heating consistently show the largest site energy reductions, while oil/propane baselines yield moderate savings, and gas baseline scenario often deliver small and region-dependent savings. This study cross-checks the grey literature measured data with simulation data filtered from the ResStock dataset. The comparison indicates a discrepancy between simulations and measured data: simulated site EUIs are typically lower than measured EUIs, but percentage energy savings fall in similar ranges, implying simulations capture directional effects while underestimating energy use. Factors associated with variability and model–measurement differences include system characterization and control representation (e.g., backup heat engagement, thermostat/setpoint strategies, commissioning/installation quality), occupant behavior, weather normalization, metering scope, and envelope characterization. This paper also outlines the proposed methodology for comparing simulation and measured data for heat pumps. It emphasizes the metrics used for comparison and units harmonization, building characteristics matching, and compact metadata are needed for simulations to match measured data. The proposed methodology is expected to improve the credibility of simulated savings as measured evidence grows.

Yu, Lili↗
DOE OSTI2026

Harnessing ketones as hydrogen acceptors for atom-efficient upgrading of oxygenates to fuels over H/ZSM-5

Heterogeneous mixtures of bio-derived oxygenates are promising feedstocks for synthetic aviation fuel (SAF), but conversion strategies for one common component—short-chain (C 5–7 ) internal ketones—are lacking. Previous work has shown that cyclization of ketones over H/ZSM-5 is limited by its high productivity of light paraffins. We study 4-heptanone upgrading over H/ZSM-5 and show that aromatics and olefins can be formed at high carbon yield when operating at up to 90% conversion. The yield of desirable products is not impacted by the introduction of a recycle stream of the unconverted 4-heptanone and other products with similar boiling points. We hypothesize, based on first-principles calculations, that the higher olefin yield is driven by the ease of hydrogen transfer to unreacted ketones as opposed to hydrogenating olefin products. We demonstrate how this ease of hydrogen transfer to ketones can be leveraged to enhance olefin selectivity in the conversion of methanol to olefins as well by co-feeding ketones. Olefinic products of the cyclization reaction are then oligomerized to a SAF blendstock to demonstrate an end-to-end ketone-to-SAF process facilitated by upgrading ketones over H/ZSM-5 at partial conversion with a recycle stream. The results of this work demonstrate a strategy to improve the carbon yield from bio-derived acids to SAF to over 75%, representing a relative improvement of more than 50% compared to previously reported data.

08 HYDROGEN↗
DOE OSTI2025

Neighborhood sociome factors and pediatric asthma exacerbations: Protective role of tree crown density and importance of pharmacy access in Chicago's south side

Abstract Background Pediatric asthma exacerbations remain a critical public health concern, particularly in historically underserved urban settings. Objective This study investigates sociome factors—the social context of disease—associated with asthma exacerbations among children living in Chicago's South Side, leveraging clinical and publicly available generalizable census tract‐level datasets from agencies including ChiVes, the City of Chicago Data Portal, EPA, Census Bureau, HUD, NOAA, and more. The aim is to uncover novel hypotheses for potential new interventions. Methods A generalized linear model assessed associations with the outcome of asthma exacerbations while accounting for clustering at the patient level. Predictors included all variables from the Sociome Data Commons, including social, environmental, behavioral, economic, housing, and school variables. Results Predictors of decreased risk included patient age (+4.8 years, −22%), tree crown density (+6% coverage, −17%), parks per acre (+0.41, −8%), and labor market engagement (+0.8 points, −9%). Conversely, predictors of increased risk included increased distance to the nearest pharmacy (+0.28 miles, +12%), limited English skills (+2.3%, +10%), higher inequality (+0.08 points, +8%), and visits in the Spring (+11%) and Fall (+20%). Conclusion The results suggest that tree crown density, a novel finding in the context of asthma exacerbations, may play a protective role. Limited access to health care facilities such as pharmacies continues to complicate care. Clinical Implications These findings provide hypotheses for future interventions for long‐standing asthma disparities.

Allergy↗
NASA NTRS1973

Moire patterns and two-dimensional aliasing in line scanner data acquisition systems

The basic mechanism underlying the generation of Moire patterns in line scanner data acquisition systems is examined. A general expression is developed in terms of typical system parameters for the reproduced image of such systems and the interaction of the image spectrum; the raster frequency and digital sampling frequency of the A/D conversion process are discussed and examples given. Systems design requirements for avoiding Moire pattern generation and two-dimensional aliasing are discussed.

Mcgillem, C. D.↗
NASA NTRS1974

Moire patterns and two-dimensional aliasing in line scanner data acquisition systems

The basic mechanism underlying the generation of Moire patterns in line scanner data acquisition systems is examined. A general expression is developed in terms of typical system parameters for the reproduced image of such systems and the interaction of the image spectrum; the raster frequency and digital sampling frequency of the A/D conversion process are discussed and examples given. System design requirements for avoiding Moire pattern generation and two-dimensional aliasing are discussed.

Mcgillem, C. D.↗
NASA NTRS1991

High-efficiency heteroepitaxial InP solar cells

High-efficiency, thin-film InP solar cells grown heteroepitaxially on GaAs and Si single-crystal bulk substrates are being developed as a means of eliminating the problems associated with using single-crystal InP substrates. A novel device structure employing a compositionally graded Ga(x)In(1-x)As layer between the bulk substrate and the InP cell layers is used to reduce the dislocation density and improve the minority carrier properties in the InP. The structures are grown in a continuous sequence of steps using computer-controlled atmospheric pressure metalorganic vapor phase epitaxy (APMOVPE). Dislocation densities as low as 3 x 10(exp 7) sq cm and minority carrier lifetimes as high as 3.3 ns are achieved in the InP layers with this method using both GaAs or Si substrates. Structures prepared in this fashion are also completely free of microcracks. These results represent a substantial improvement in InP layer quality when compared to heteroepitaxial InP prepared using conventional techniques such as thermally cycled growth and post-growth annealing. The present work is is concerned with the fabrication and characterization of high-efficiency, thin-film InP solar cells. Both one-sun and concentrator cells were prepared for device structures grown on GaAs substrates. One-cell cells have efficiencies as high as 13.7 percent at 25 C. However, results for the concentrator cells are emphasized. The concentrator cell performance is characterized as a function of the air mass zero (AM0) solar concentration ratio and operating temperature. From these data, the temperature coefficients of the cell performance parameters are derived as a function of the concentration ratio. Under concentration, the cells exhibit a dramatic increase in efficiency and an improved temperature coefficient of efficiency. At 25 C, a peak conversion efficiency of 18.9 percent is reported. At 80 C, the peak AM0 efficiency is 15.7 percent at 75.6 suns. These are the highest efficiencies yet reported for InP heteroepitaxial cells. Approaches for further improving the cell performance are discussed.

Wanlass, M. W.↗
NASA NTRS1991

A reconfigurable multicarrier demodulator architecture

An architecture based on parallel and pipline design approaches has been developed for the Frequency Division Multiple Access/Time Domain Multiplexed (FDMA/TDM) conversion system. The architecture has two main modules namely the transmultiplexer and the demodulator. The transmultiplexer has two pipelined modules. These are the shared multiplexed polyphase filter and the Fast Fourier Transform (FFT). The demodulator consists of carrier, clock, and data recovery modules which are interactive. Progress on the design of the MultiCarrier Demodulator (MCD) using commercially available chips and Application Specific Integrated Circuits (ASIC) and simulation studies using Viewlogic software will be presented at the conference.

Kwatra, S. C.↗
NASA NTRS1997

Cytoskeletal mechanics in pressure-overload cardiac hypertrophy

We have shown that the cellular contractile dysfunction characteristic of pressure-overload cardiac hypertrophy results not from an abnormality intrinsic to the myofilament portion of the cardiocyte cytoskeleton but rather from an increased density of the microtubule component of the extramyofilament portion of the cardiocyte cytoskeleton. To determine how, in physical terms, this increased microtubule density mechanically overloads the contractile apparatus at the cellular level, we measured cytoskeletal stiffness and apparent viscosity in isolated cardiocytes via magnetic twisting cytometry, a technique by which magnetically induced force is applied directly to the cytoskeleton through integrin-coupled ferromagnetic beads coated with Arg-Gly-Asp (RGD) peptide. Measurements were made in two groups of cardiocytes from cats with right ventricular (RV) hypertrophy induced by pulmonary artery banding: (1) those from the pressure-overloaded RV and (2) those from the normally loaded same-animal control left ventricle (LV). Cytoskeletal stiffness increased almost twofold, from 8.53 +/- 0.77 dyne/cm2 in the normally loaded LV cardiocytes to 16.46 +/- 1.32 dyne/cm2 in the hypertrophied RV cardiocytes. Cytoskeletal apparent viscosity increased almost fourfold, from 20.97 +/- 1.92 poise in the normally loaded LV cardiocytes to 87.85 +/- 6.95 poise in the hypertrophied RV cardiocytes. In addition to these baseline data showing differing stiffness and, especially, apparent viscosity in the two groups of cardiocytes, microtubule depolymerization by colchicine was found to return both the stiffness and the apparent viscosity of the pressure overload-hypertrophied RV cells fully to normal. Conversely, microtubule hyperpolymerization by taxol increased the stiffness and apparent viscosity values of normally loaded LV cardiocytes to the abnormal values given above for pressure-hypertrophied RV cardiocytes. Thus, increased microtubule density constitutes primarily a viscous load on the cardiocyte contractile apparatus in pressure-overload cardiac hypertrophy.

Non-NASA Center↗
NASA NTRS2005

Sulfur Oxidation and Contrail Precursor Chemistry

Sulfuric acid (H2SO4), formed in commercial aircraft operations via Fuel-S (right arrow) SO2 + SO3 (right arrow) H2SO4, plays an important role in affecting the global climate change through atmospheric chemical reactions and radiative forcing. Measurement of the sulfur oxidation rates is critical to the understanding of the contrail formation. The principle reaction pathway is SO2 + O + M (right arrow) SO3 + M. Although there are many measurements for the rates of this reaction, it has never been measured in the temperature and pressure regime available to aircraft operation. In this investigation, a series of experiments were performed behind the reflected shock waves in a shock tube. OH radicals were produced in lean, shock heated SO2/H2/O2/Ar mixtures. The reaction progress was followed using OH absorption spectroscopy at 310 nm. The data were analyzed with the aid of computer modeling/simulation. The mean value of the rate coefficients of R21 determined is k(sub 21,0)/[M]= 3.9 x 10(exp 15) cm(sup 6) per square mole per second at T = 960 - 1150 K and rho = 16-30 micromole per cubic centimeter with uncertainty limits of plus or minus 30%. A non-Arrhenius fit to our data together with all existing data gives k(sub 21,0)/[M] = 1.3 x 10(exp 24) T (exp -2.5) exp(-2350 K/T) cm(sup 6) per square mole per second at T = 300 - 2500 K with the same uncertainty limits given above. The calculated conversion of S(IV)(SO2) to S(VI) (SO3 + H2SO4) was about 2% in our experimental conditions.

DeWitt, Kenneth↗
NASA NTRS2019

Deep Learning Method for Detecting Precursors to Adverse Events

With the recent advancements in Deep Learning methods, the ability to model large complex heterogeneous data sets are fundamentally changing industry and research. Coupled with hardware improvements, and ease of implementation, a wide variety of deep neural network architectures can quickly be developed to solve a sweeping range of problems such as: object detection in images, automatic healthcare diagnosis using heterogenous data sources, real time language translating and sentence prediction, upscaling low resolution images, and forecasting of multivariate timeseries. Generally, many of these architectures outperform classical machine learning approaches in their respective tasks, however, this typically comes at a cost of interpretability. These black box algorithms generally suffer from lack of transparency in both model complexity as well as the rationale behind the prediction. This lack of comprehension, is driving an emerging area of interest in “Explainable AI”. An algorithm called: “Deep Temporal Multiple Instance Learning”1 was a recently developed to identify precursors to adverse events and has been applied in the aviation domain. The deep learning architecture is designed to capture the evolution of the probability of the outcome over the time preceding the adverse event using a multiple instance learning approach as illustrated in Figure 1. Precursors are defined when the probability of the event has exceeded a threshold at some point in the timeseries, at which point, a sensitivity analysis is performed to determine contributing factors. The contributing factors are used to explain and define the precursor during the periods where the probability score is high. The identified contributing factors are then presented to subject matter experts to provide objective insights into the leading factors associated with the particular adverse event. The algorithm has been tested on flight data from a commercial airline and has the ability to discover precursors to known adverse events that take the form of safety critical operations, such as unstable approach events on final approach. Apart from detecting precursors to adverse events, the converse can also be leveraged to discover corrective actions. These positive actions manifest themselves as periods in the timeseries when the precursor score has been lowered from an elevated state; meaning that if the system had been left uncorrected, it would have eventually reached the adverse event state. Characterizing these state changes can help identify successful interventions that may not have been known before. Policy makers and procedure designers can use this additional knowledge to craft more safety and efficient resilient procedures for future operations and therefore improve the overall performance of the National Airspace.

Matthews, Bryan L.↗
DOE OSTI2023

Biofuel Air Emissions Analysis

U.S. has goals to produce 3 billion gallons of sustainable aviation fuel (SAF) annually by 2030, increasing to 35 billion gallons by 2050 to decarbonize the aviation sector. Meeting these production targets will require large number of biorefineries to be set up. However, ability to comply with federal air quality standards is prerequisite to being issued a construction permit. Negotiating the permitting process for a new biorefinery can be quite onerous and cost the investors significant time and money. Although there can be numerous reasons for delayed biorefinery construction, air permitting is fraught with pitfalls because the permitting process relies on precedence, which the future SAF biorefineries lack. NREL's Biofuel Air Emissions Analysis project is unique and innovative in terms of the tools, approaches, and analyses provided. NREL is the only national laboratory that is actively working at the intersection of Federal air quality regulations, emissions and air quality analysis across the supply chain, and process design. This project is focused on providing much needed data and analyses that address biorefinery air permitting. This project develops models and quantitative analyses and measures progress towards meeting air quality regulatory requirements. These models and methods are applied to analyze air permitting related to wastewater sludge to biofuel conversion pathways using hydrothermal liquefaction (HTL), impacts of HTL pathway on local and regional air quality including an assessment of health and equity impacts. In addition to filling research gaps, this project also disseminates the findings to the relevant stakeholders at BETO, other national labs, and regulatory agencies.

air quality↗
DOE OSTI2022

On the use of vibronic coherence to identify reaction coordinates for ultrafast excited-state dynamics of transition metal-based chromophores

In this study, the question of whether one can use information from quantum coherence as a means of identifying vibrational degrees of freedom that are active along an excited-state reaction coordinate is discussed. Specifically, we are exploring the notion of whether quantum oscillations observed in single-wavelength kinetics data exhibiting coherence dephasing times that are intermediate between that expected for either pure electronic or pure vibrational dephasing are vibronic in nature and therefore may be coupled to electronic state-to-state evolution. In the case of a previously published Fe(ιι) polypyridyl complex, coherences observed subsequent to 1 A 1 → 1 MLCT excitation were linked to large-amplitude motion of a portion of the ligand framework; dephasing times on the order of 200–300 fs suggested that these degrees of freedom could be associated with ultrafast (~100 fs) conversion from the initially formed MLCT excited state to lower-energy, metal-centered ligand-field excited state(s) of the compound. Incorporation of an electronically benign but sterically restrictive Cu(ι) ion into the superstructure designed to interfere with this motion yielded a compound exhibiting a ~25-fold increase in the compound’s MLCT lifetime, a result that was interpreted as confirmation of the initial hypothesis. However, new data acquired on a different chemical system – Cr(acac') 3 (where acac' represents various derivatives of acetylacetonate) – yielded results that call into question this same hypothesis. Coherences observed subsequent to 4 A 2 → 4 T 2 ligand-field excitation on a series of molecules implicated similar vibrational degrees of freedom across the series, but exhibited dephasing times ranging from 340 fs to 2.5 ps without any clear correlation to the dynamics of excited-state evolution in the system. Taken together, the results obtained on both of these chemical platforms suggest that while identification of coherences can indeed point to degrees of freedom that should be considered as candidate modes for defining reaction trajectories, our understanding of the factors that determine the interplay across coherences, dephasing times, and electronic and geometric structure is insufficient at the present time to view this parameter as a robust metric for differentiating active versus spectator modes for ultrafast dynamics.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1998

Application of the Shuttle Laser Altimeter in an Accuracy Assessment of Global 1-Kilometer Digital Elevation Data

Shuttle Laser Altimeter (SLA) data have been used to evaluate the accuracy of GTOPO30, the first comprehensive, 1 km resolution, global topographic data set. GTOPO30 was developed by the USGS Eros Data Center (EDC), in part, to address NASA's needs for a global topographic model in support of remote sensing instruments aboard the Earth Observing System AM-1 spacecraft. SLA flew as a part of the STS-72 mission in January, 1996 observing the latitude band from +/- 28.5 deg, and on STS-85 in August, 1997 extending the observations to +/- 57 deg. Combining the SLA ranging data with shuttle position and pointing knowledge yields surface elevation data of very high vertical accuracy in an Earth-centered, absolute reference frame (2.8 m rms difference for SLA-01 with respect to ocean reference surface). Use of the well-determined mean sea surface reference for calibration allows propagation of high accuracy altimetry onto the continents. 436,635 SLA-01 land elevations were compared to the GTOPO30 grid after conversion to a mean sea level vertical datum using the Earth Geoid Model 96, jointly developed by Goddard and NIMA. The comparison reveals systematic elevation biases in southern Asia, Africa, Australia, and south America on the order 10's to 100 meters in the GTOPO30 compilation on spatial scales of 100's to 1000's of kilometers. These biases are likely due to vertical datum errors in the topographic source materials used to compile GTOPO30, which primarily consist of Defense Mapping Agency (DMA) digital elevation and topographic map products. These biases imply that elevation corrections applied to land gravity measurements using these DMA source materials will be biased, leading to errors in geoid models incorporating these land gravity data.

Harding, David J.↗
DOE OSTI2020

Herbaceous Feedstock 2019 State of Technology Report

The U.S. Department of Energy (DOE) promotes the production of advanced liquid transportation fuels from lignocellulosic biomass by funding fundamental and applied research that advances the State of Technology (SOT). As part of its involvement with this mission, Idaho National Laboratory (INL) completes an annual SOT report for biomass feedstock logistics. This report summarizes supply system impacts of Bioenergy Technologies Office (BETO)-funded research and development efforts at INL and elsewhere (such as the High-Tonnage Feedstock Logistics projects (Webb et al. 2013a, Webb et al. 2013b, Webb et al. 2013c, Webb and Sokhansanj 2014, Sokhansanj et al. 2014)) that lead to improvements in feedstock supply systems. These include improvements to and observed performance of innovative harvest and collection methods, storage technologies, transportation and handling approaches, and advanced preprocessing technologies. Biomass quality and variability, and the interface between feedstock quality and conversion performance are key drivers in addition to delivered feedstock cost. In this report, we estimate the benefits of R&D improvements to individual supply system unit operations and present the status of feedstock logistics technology development for converting biomass into biofuels. These analyses are supported by experimental data where possible and help to align the SOT relative to the cost goals defined in the Multi-Year Program Plan. The 2019 Herbaceous SOT incorporates several technology changes in feedstock preprocessing and introduces opportunities from the integrated landscape management (ILM) strategy and increased grower participation to reduce biomass access costs, while maintaining or improving grower profitability. During FY18 uneven flow from the horizontal bale grinder was identified as a significant issue limiting preprocessing system throughput. Based on FSL-funded research at INL, the 2019 Herbaceous SOT replaces the horizontal bale grinder used in the first stage size reduction with a bale processor. The improved uniformity of biomass flow entering the PDU eliminated slugging flow from the first stage size reduction and improved the throughput of downstream operations. In order to achieve moisture reduction through frictional heating during grinding (which allowed elimination of the costly rotary drum dryer in previous SOTs), the second stage grinder was changed from a rotary shear, which does not remove moisture, back to a hammer mill. Finally, the 2019 Herbaceous SOT introduces modified three-pass and two-pass corn stover supply curves derived from the BT16 resource assessment, based on FY19 modeling results (WBS 4.2.1.20) quantifying economic benefits of ILM in the supply area, together with modeling results (WBS 1.2.1.5) identifying ILM strategies to increase grower participation. The 2019 Herbaceous SOT report documents the current modeled cost of an herbaceous feedstock supply system from harvest to the pretreatment reactor throat for hydrocarbon fuel production via biochemical conversion, based on equipment and processes now available or potentially available in the near term. The modeled cost also considers both the required quality and the availability of the biomass resources. The 2019 Herbaceous SOT predicts a modeled delivered feedstock cost of $81.37 /dry ton (2016$); this is a $2.30/dry ton (2016$) decrease from the 2018 Herbaceous SOT. Technology improvements that contributed to this modeled cost reduction include reduced cost for the new preprocessing design and quantification of the opportunities of the integrated landscape management (ILM) strategy and an increased grower participation rate to reduce the grower payment portion of biomass access costs, while maintaining or improving grower profitability. A greenhouse gas emissions (GHG) assessment was completed by Argonne National Laboratory using the 2019 Greenhouse Gases, Regulated Emissions, and Energy use in Transportation model, estimating an increase of 14.89 kg CO2e/ton from the 2018 SOT (69.27 kg CO2e/ton in 2018 to 84.16 kg CO2e/ton in 2019). The increase of energy consumption during preprocessing along with higher transportation distance to access low cost biomass from further distance contributed to the increase of GHG emissions in the 2019 Herbaceous SOT. The reason for the increased transportation distances was the cost tradeoff of going farther from the biorefinery to access the cheaper ILM-derived counties (the cheaper price outweighed the cost of increased supply radius).

09 BIOMASS FUELS↗
DOE OSTI2022

Air classification of forest residue for tissue and ash separation efficiency

The goal of this Case Study was to evaluate the performance of air classification of logging residues toward meeting conversion CMAs for carbon and ash contents, as compared to the static status quo Base Case system in which the residues are first dried and then ground in a hammer mill with a 6 mm screen and fines < 1.18 mm are removed. Also considered were moisture and ash impacts on throughput and Overall Operating Effectiveness (OOE), as well as delivered feedstock cost and minimum fuel selling price (MFSP). Laboratory data on the impacts of fan speed and moisture content on the separation efficiency of soil ash, needles and bark from white wood were received from FCIC Subtask 5.2. Average throughput and energy consumption data were obtained from the Bioenergy Feedstock National User Facility (BFNUF) for the same air classifier. These data were utilized to develop the necessary response surface equations to perform throughput analysis using discrete event simulation. Because the Base Case status quo system utilizes drying prior to grinding, we modeled the Case Study with drying prior to air classification and subsequent grinding of the separated white wood to isolate the individual quality and cost impacts of air classification relative to the Base Case system. Key takeaways from this Case Study are that air classification improves the quality of the final material, but increases the production cost, especially when lights are disposed; this becomes a tradeoff between increased conversion yield and the extra cost. Removing material should be done as early in the process as possible. Each operation that occurs prior to removing the material increases the cost of the disposed material and leads to wasted energy expenditures. As processes are included or modified, the impact on monetary and energy cost should be included in the decision process. Identifying alternative uses and the associated value for material that is separated from the feedstock stream will have a significant impact on the delivered cost of the material. Although there was an increase in production cost by adding air classification, there was a resulting benefit to the MFSP when meeting or exceeding all of the conversion CMAs; this was an important finding that should be explored further with FCIC Subtask 8.3 and potentially FCIC Task 6.

09 BIOMASS FUELS↗
DOE OSTI2025

Iron Single‐Atom Catalyzed N‐Alkylation of Amines with Alcohols via Solvent‐Free Borrowing Hydrogen Strategy

Abstract Industrial hydrogenation is a pivotal process in chemical synthesis. However, it has significant drawbacks, including high cost, safety risks associated with the use of molecular hydrogen gas, and substantial energy demands due to the need for elevated temperatures and pressures to achieve satisfactory yields. The borrowing hydrogen synthesis, which enables the transfer of hydrogen between molecules, offers a promising approach for green, one‐pot synthesis of industrially important chemicals and intermediates. Despite its potential, the broad application remains limited due to the reliance on toxic solvents, expensive noble metal catalysts, and the still restricted efficiency and substrate scope. In this study, the first solvent‐free strategy for theN‐alkylation of amines with alcohols is presented, employing an N‐doped graphene‐supported Fe single‐atom catalyst (Fe SA @N‐G; 1.06 wt.%). This approach achieves superior conversion and selectivity (up to 99%) along with record values for turnover number (TON, 1032.7) and turnover frequency (TOF, 413.1 h -1 ) for the coupling reaction of aniline with benzyl alcohol, surpassing all previously reported catalysts. DFT calculations, combined with experimental data, elucidated the reaction mechanism and identified the Fe 1 (III)‐N 4 active site participating in Fe‐H hydride transfer and containing two pyrrolic and two pyridinic nitrogens bound to the Fe center. The developed technology is further supported by the catalyst's excellent scalability, reusability, and performance under continuous‐flow conditions. Additionally, the exceptional efficiency of the single‐atom catalyst is demonstrated across more than 50 substrates, including reactions involving both aliphatic and aromatic amines with aliphatic and aromatic alcohols. The industrial applicability of this technology is validated through the synthesis of pharmaceutically relevant compounds, including stimulant drugs, antihistamines, and pharmaceutical intermediates.

Chemistry↗