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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 595 records · Page 33
All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

Techno-economic analysis and life-cycle analysis of two light-duty bio-blendstocks: isobutanol and aromatic rich hydrocarbons

Isobutanol and aromatic-rich hydrocarbons (ARHC) are two biomass-derived high octane blendstocks that could be blended with petroleum gasoline for use in optimized spark-ignition engines in light-duty vehicles, potentially increasing engine efficiency. To evaluate technology readiness, economic viability, and environmental impacts of these technologies, we use detailed techno-economic analysis (TEA) and life-cycle analysis (LCA). We assumed isobutanol is produced via biochemical conversion of an herbaceous feedstock blend while ARHC is produced via thermochemical conversion of a woody feedstock blend.The minimum estimated fuel selling price (MFSP) of isobutanol ranged from $5.57/gasoline gallon equivalent (GGE) based on today’s technology to $4.22/GGE with technology advancements. The MFSP of ARHC could decline from $5.20/GGE based on today’s technology to $4.20/GGE as technology improves. Both isobutanol and ARHC offer about 73% GHG emission reduction relative to petroleum gasoline per LCA of these two bio-blendstocks. On the other hand, water consumption in the production of both bio-blendstocks exceeds that of conventional gasoline although process engineering offers routes to cutting water consumption. Over their life cycles, both isobutanol and ARHC emit more NOx and PM2.5 than petroleum gasoline.Improving the energy efficiency and lowering air emissions from agricultural equipment will reduce the life-cycle air pollutant emissions of these bio-blendstocks.

techno-economic analysis, life-cycle analysis, bio↗
DOE OSTI2023

Two-Step Chemical Looping Cycle for Renewable NH 3 Production Based on Non-Catalytic Co 3 Mo 3 N/Co 6 Mo 6 N Reactions

A two-step solar thermochemical looping cycle based on Co 3 Mo 3 N/Co 6 Mo 6 N reduction/nitridation reactions offers a pathway for green NH 3 production that utilizes concentrated solar irradiation, H 2 O, and air as feedstocks. The NH 3 production cycle steps both derive process heat from concentrated solar irradiation and encompass 1) the reduction of Co 3 Mo 3 N in H 2 to Co 6 Mo 6 N and NH 3 ; and 2) nitridation of Co 6 Mo 6 N to Co 3 Mo 3 N with N 2 . Co 3 Mo 3 N reduction/nitridation reactions are examined at different H 2 and/or N 2 partial pressures and temperatures. NH 3 production is quantified in situ using liquid conductivity measurements coupled with mass spectrometry (MS). Solid-state characterization is performed to identify a surface oxygen layer that necessitates the addition of H 2 during cycling to prevent surface oxidation by trace amounts of O 2 . H 2 concentrations of > 5% H 2 /Ar and temperatures >500 °C are required to reduce Co 3 Mo 3 N to Co 6 Mo 6 N and form NH 3 at 1 bar. Complete regeneration of Co 3 Mo 3 N from Co 6 Mo 6 N is achieved at conditions of 700 °C under 25–75% H 2 /N 2 . H 2 pressure-swings are observed to increase NH 3 production during Co 3 Mo 3 N reduction. In conclusion, the results represent the first comprehensive characterization of and definitive non-catalytic production of NH 3 via chemical looping with metal nitrides and provide insights for technology development.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Preface

This special issue of Catalysis Today results from the Symposium in Catalysts and Catalytic Technologies for Conversion of Biomass and its Derivatives during the 252nd American Chemical Society National Meeting & Exposition held in Philadelphia, Pennsylvania on August 22 – 24, 2016. The topics of the three-day symposium covered (1) experimental and theory/computational methods for characterization and reactivity studies of biomass catalytic conversion; (2) novel catalytic materials for biomass processing: heterogeneous, homogeneous and biological catalysts; (3) catalytic technologies for biomass pretreatment and upgrading; and, (4) catalytic conversion of lignocellulose, starch, sugars and lipids to fuels and chemicals. The symposium consisted of 49 accepted presentations, with three keynote talks specifically on hydrogenation/hydrogenolysis of furans, thermochemical conversion of biomass and valorization of lignocellulosics to fuels, materials and chemicals.

Olarte, Mariefel V.↗
DOE OSTI2024

Laser powder bed fusion of oxide dispersion-strengthened IN718 alloys: A complementary study on microstructure and mechanical properties

In this study, two new grades of oxide dispersion strengthened (ODS) Inconel 718 (IN718) alloys were designed by the thermochemical CALPHAD method and produced by laser powder bed fusion (LPBF) technique. Alloys designated as IN718-YF and IN718-YFH, that consist Y 2 O 3 –FeO and Y 2 O 3 –FeO–Hf, respectively, were fabricated with >99.9 % densification using optimized process parameters. CALPHAD calculations were highly consistent with experimental findings, highlighting the formation of Al-containing Y–Ti–O and Y–Hf–O nano-oxides in both alloy types. Texture analyzes revealed no significant texture development in as-built (AB) or heat-treated (HT) alloys. Heat treatment was applied at 1050 °C for 1 h to enhance nano-oxide density. Further, the nano-oxide number density remained similar in IN718-YF while it decreased in IN718-YFH alloy as a result of carbide formation after the heat treatment. Besides, formation of secondary γ' particles was observed in the IN718-YFH/HT alloy. Even though the yield strengths of IN718-YF and IN718-YFH alloys in both AB and HT conditions were similar, the ductility of IN718-YFH was ~50 % less in almost all conditions compared to the ductility of IN718-YF. This has been shown to be as a result of irregular shaped micron-sized Y-Hf-O oxides, martensite formation in AB condition, increased amount of carbides and existence of secondary γ' particles in HT condition in IN718-YFH. High density of stacking faults (SF) forming at the interface of the nano-oxides have been detected in IN718-YF alloys. Besides dislocation/nanoparticle interactions, SFs which are responsible for the delocalization of the deformation improve the ductility of IN718-YF alloys. Overall, high temperature mechanical tests exhibit that both alloys have higher strength with improved ductility compared to the standard IN718 alloys, indicating the contribution of the nano-oxides.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Economic evaluation of infrastructures for thermochemical upcycling of post-consumer plastic waste

Thermochemical technologies, such as pyrolysis, offer a potentially scalable pathway for upcycling diverse types of plastic waste (PW) into value-added chemicals. However, deploying these technologies in waste management infrastructures is not straightforward because such systems involve a wide range of interdependent stakeholders, processing facilities, and products. In this work, we present a holistic optimization framework that integrates value-chain analysis, techno-economic analysis, and life-cycle analysis for investigating the economic viability and environmental benefits of upcycling infrastructures that collect, sort, clean, and process post-consumer PW for producing virgin polymer resins. The framework is applied to a case study in the upper Midwest region of the US. Our analysis reveals that the infrastructures are economically viable and could activate a regional circular economy that generates over 1 billion USD in annual profit. Moreover, our analysis reveals that this economy can reduce the carbon footprint of PW incineration by half. Our framework also determines the inherent values of post-consumer PW and of derived products such as plastic bales and pyrolysis oil; we find that, in these infrastructures, PW becomes a highly valuable feedstock with a market value of 500 USD per tonne. Here, we discuss how this market value can generate incentives that foster more effective waste pre-sorting practices by consumers that can help bypass material recycling facilities and increase total system profit.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRSDate not supplied

Thermochemical Interactions of Yttria-Stabilized Zirconia and Molten Lunar Regolith Simulants

Oxygen produced from lunar resources through in-situ resource utilization (ISRU) is critical to maintaining a permanent human presence on the lunar surface. Molten regolith electrolysis and carbothermal reduction are two promising ISRU techniques for generating oxygen directly from lunar regolith, which is primarily a mixture of oxide minerals; however, both processes require operating temperatures of 1600C to melt lunar regolith and dissociate the molten oxides. These conditions limit the use of many oxide refractory materials, such as Al2O3 and MgO, due to rapid degradation resulting from reactions between the refractory materials and molten lunar regolith. Yttria-stabilized zirconia (YSZ) is a promising refractory oxide to provide containment of molten regolith while demonstrating limited reactivity. This work focuses on corrosion studies of YSZ powders and dense YSZ crucibles in contact with molten lunar mare and highlands regolith simulants at 1600C. The interactions between YSZ and molten regolith are characterized using SEM/EDS, XRD, and EBSD with an emphasis on elemental and microstructural analysis to assess reactivity and degradation of YSZ. Due to lunar regolith’s similar composition to calcium-magnesium-aluminosilicates (CMAS) and YSZ’s usage as a thermal barrier coating, these interactions can serve to inform YSZ/CMAS behavior by simulating cases of elevated CMAS/YSZ ratios and for higher than intended gas turbine temperatures.

Kevin Yu↗
DOE OSTI2013

Advanced Energy Systems Fuels (Sample Annual Report for SCC)

Increasing global population and quality of life demands will continue to drive the necessity for abundant and affordable potable water, clean energy, and food supplies into the future. The thermochemical conversion of carbon-based feedstocks is a promising route for the production of affordable and clean energy commodities (heat, power, transportation fuels, chemicals, plastics, etc.) due to its flexibility to accommodate a variety of feeds, as well as the inherent nature of the process to facilitate near zero greenhouse gas (GHG) emissions when coupled with carbon capture and storage. Leveraging large domestic fossil energy resources (i.e., coal) with other opportunistic energy sources (i.e., biomass) in co-feed configurations has the potential to produce nationally derived, abundant, and affordable energy commodities, including transportation fuels through coal-biomass to liquids (CBTL) routes.

01 COAL, LIGNITE, AND PEAT↗
DOE OSTI2023

Thermodynamic modeling of KCl-PrCl 3 and KCl-LiCl-PrCl 3 systems

Molten salt electrolysis can recover the actinides from spent nuclear fuels, and it involves a eutectic LiCl-KCl in molten form as an electrolyte. During reprocessing, the concentration of fission products such as La, Nd, Pr, etc., increases and affects the recovery efficiency of the electrolyte. In this work, thermodynamic modeling of KCl-PrCl 3 and KCl-LiCl-PrCl 3 systems was carried out using the CALPHAD (Calculation of Phase Diagrams) approach for the first time. The thermodynamic functions for the pure salts were taken from the SGTE (Scientific Group Thermodata Europe) Substances (SSUB) database. The experimental thermochemical and phase equilibria data available in the literature were used as input for the assessment of KCl-PrCl 3 and KCl-LiCl-PrCl 3 systems. The model parameters for the KCl-LiCl system were adjusted to include the new Gibbs energy descriptions for the pure salts. In addition, the sublattice model for the liquid phase in the LiCl-PrCl 3 system was modified and reassessed to ensure the model compatibility for higher-order extrapolation. There is a good agreement between the experimental and calculated thermochemical and phase diagram data for all the optimized constituent binaries and the ternary system. Furthermore, this work will be beneficial for determining the solubility limit of PrCl 3 in molten LiCl-KCl electrolytes and their thermodynamic properties for improving the efficiency of the pyrochemical process.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2023

Pynta-An Automated Workflow for Calculation of Surface and Gas-Surface Kinetics

Many important industrial processes rely on heterogeneous catalytic systems. However, given all possible catalysts and conditions of interest, it is impractical to optimize most systems experimentally. Automatically generated microkinetic models can be used to efficiently consider many catalysts and conditions. However, these microkinetic models require accurate estimation of many thermochemical and kinetic parameters. Manually calculating these parameters is tedious and error prone, involving many interconnected computations. Here, we present Pynta, a workflow software for automating the calculation of surface and gas–surface reactions. Pynta takes the reactants, products, and atom maps for the reactions of interest, generates sets of initial guesses for all species and saddle points, runs all optimizations, frequency, and IRC calculations, and computes the associated thermochemistry and rate coefficients. It is able to consider all unique adsorption configurations for both adsorbates and saddle points, allowing it to handle high index surfaces and bidentate species. Pynta implements a new saddle point guess generation method called harmonically forced saddle point searching (HFSP). HFSP defines harmonic potentials based on the optimized adsorbate geometries and which bonds are breaking and forming that allow initial placements to be optimized using the GFN1-xTB semiempirical method to create reliable saddle point guesses. This method is reaction class agnostic and fast, allowing Pynta to consider all possible adsorbate site placements efficiently. We demonstrate Pynta on 11 diverse reactions involving monodenate, bidentate, and gas-phase species, many distinct reaction classes, and both a low and a high index facet of Cu. Our results suggest that it is very important to consider reactions between adsorbates adsorbed in all unique configurations for interadsorbate group transfers and reactions on high index surfaces.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1976

Space exploration and the history of solar-system volatiles

The thermochemical history of volatile substances in all solar-system planets, satellites, and planetoids is discussed extensively. The volatiles are viewed as an interface between the abiotic and biotic worlds and as a key to the history of bodies of the solar system. A flowsheet of processes and states is exhibited. Differences in bulk volatiles distribution between the planetary bodies and between the interior, surface, and atmosphere of each body are considered, as well as sinks for volatiles in degassing. The volatiles-rich Jovian and Saturnian satellites, the effect of large-planet magnetosphere sweeps on nearby satellites, volatiles of asteroids and comets, and the crucial importance of seismic, gravity, and libration data are treated. A research program encompassing analysis of the elemental and isotopic composition of rare gas in atmospheres, assay of volatiles-containing phases in regoliths, and examination of present or past atmospheric escape/accretion processes is recommended.

Fanale, F. P.↗
DOE OSTI2019

Gasification of coal, Chenopodium Album biomass, and co-gasification of a coal-biomass mixture by thermogravimetric-gas analysis

Gasification studies were performed on sub-bituminous coal of the province Centro in Boyacá state of Colombia, vegetable biomass Chenopodium album (cenizo) and co-gasification of coal-biomass mixtures agglomerated with paraffin in a thermogravimetric analyzer. Biomass synergistically promoted thermochemical transformation of the coal was observed. Experimental results were compared to equilibrium composition simulations. Ash fusibility tests of the coal-biomass mixture were carried out, which allowed to clarify its behavior, such as dry or fluid ash according to own chemical composition, during the gasification process. The experimental tests allowed determining the differences in thermal decomposition, between coal, cenizo and coal-biomass blend, which are attributable to the physicochemical properties of each one solid fuel. During the tests, gas chromatography analyses were performed to establish the compositions of the syngas. The syngas obtained from biomass had the highest concentration of CO and the lowest H 2 ; the coal and the coal-biomass mixture were slightly minor respectively. Concentrations of CH 4 , CO 2 and C 2 H 4 were similar between coal and biomass. This result is consistent with the higher calorific value of the coal syngas. The production of syngas from the coal-biomass mixture had the lowest contents of H 2 and CO due to synergistic phenomena that occur with the fuel mixture. The co-gasification of the mixture gave the highest syngas production, carbon conversion, and thermal efficiency. These results indicate the viability of co-gasification of coal- Chenopodium album agglomerated mixtures. In gasification of non-agglomerated mixtures of coal-cenizo, the biomass can be burned directly without producing syngas.

09 BIOMASS FUELS↗
DOE OSTI2019

Catalytic Upgrading of Thermochemical Intermediates to Hydrocarbons (Final Report)

A lot of activity in catalytic pyrolysis and hydroprocessing occurred in the past 10-15 years with notable successes and failures; however, very little technical information is available in the open literature from pilot-scale studies such as those performed in this project. Besides, the next step along the technology commercialization pathway is to scale-up the catalytic biomass pyrolysis process, integrate this technology with a hydroprocessing unit, and demonstrate the long-term operation and performance of the integrated process; notably, these were achieved in this project. RTI International has developed a single-step catalytic biomass pyrolysis process to produce a hydrocarbon-rich bio-crude intermediate. This bio-crude is more thermally stable and has lower oxygen content than conventional biomass fast pyrolysis oil, so it can be effectively and efficiently upgraded with traditional hydroprocessing technology to produce gasoline and diesel. Our partner, Haldor Topsøe, has developed a strategy for hydroprocessing bio-crude intermediates based on extensive catalyst and process development in support of converting vegetable oils and waste greases into high-quality diesel fuel. The goal of the originally proposed project was to demonstrate an advanced biofuels technology that integrates a catalytic biomass pyrolysis step and a hydroprocessing step to produce infrastructure-compatible biofuels. The specific technical goals of this project were 1) to optimize the catalytic biomass pyrolysis process to achieve high degree of deoxygenation, while maximizing the bio-crude production, 2) improve bio-crude thermal stability, 3) evaluate the impact of bio-crude quality in the hydroprocessing step, 4) minimize hydrogen demand of the integrated process, and 5) maximize biofuels yields. This project showed that it is technically feasible to use non-zeolitic solid acid catalyst to consistently generate bio-crude with 20% oxygen content and that these liquids can be effectively hydrotreated into low oxygen fuel blendstocks. The reproducibility of the small-scale pyrolysis yields at the 1 tonne/day scale is an achievement worth noting and the effect of pyrolysis temperature on biocrude yields and quality was investigated at the pilot scale. Additionally, advanced analytical techniques were used to analyze bio-crude to investigate the effect of process conditions and feedstock on the concentration and speciation of oxygen-containing compounds. Insights into the impact of oxygen content and oxygen speciation on bio-crdue upgrading were also sought. Clearly, more successful upgrading correlated with bio-crudes with lower oxygen content. This was most evident when partially upgraded bio-crude with 55-90% less oxygen compared to the starting bio-crude was blended with straight run diesel and hydrotreated without any noticeable increase in pressure drop across the reactor or any measurable loss of hydrodenitrification (HDN) activity. Minimizing hydrogen demand while maximizing biofuels yield are the desired outcomes for the integrated process. In summary, several technical challenges remain before catalytic biomass pyrolysis becomes a commercial reality, most notably bio-crude yields and quality still need to be improved. The integrated catalytic biomass pyrolysis hydroprocessing scheme being developed produces intermediates that can be refined for use as drop-in hydrocarbon replacement fuels. From a technology perspective, this advanced biofuel technology produces liquid transportation fuels that can leverage capital expenditures in the existing petroleum refining and distribution infrastructure. From a business perspective, this technology does not face potential market limitations as other nonhydrocarbon biofuels caused by oxygenated blending limitations and fuel certification for light-duty vehicle applications.

09 BIOMASS FUELS↗
DOE OSTI2024

Non-equilibrium plasma co-upcycling of waste plastics and CO 2 for carbon-negative oleochemicals

Mechanical recycling and chemical upcycling by thermochemical reactions have been the major approaches for recycling end-of-life plastics. Herein, we report an electrified approach to upcycle waste plastics into carbon-negative commodity chemicals using greenhouse gas CO 2 as the oxidant and additional carbon source. In this non-equilibrium plasma process, waste polyolefins were oxidatively depolymerized by plasma-activated CO 2 to produce oleochemicals and hydrocarbon chemicals in a single-step process at high reaction rates. In addition, a mixture of CO 2 and a small amount of O 2 was employed as plasma gases to selectively produce fatty alcohols from polyolefins. Based on this atmospheric pressure, non-solvent, and non-catalyst process, up to 97.6% of fatty alcohols could be produced within minutes. In this article, the co-conversion approach was demonstrated using common polyolefins and real-world mixed waste plastics to obtain comparable results. The techno-economic analysis estimates the internal rate of return to be 42.2% and 43.5% for the plasma-based conversion of waste plastics, depending on the plasma gas composition. Lifecycle assessment indicates the global warming potential is between −3.33 and −3.07 kg CO 2e per kg of plastic.

42 ENGINEERING↗
DOE OSTI2026

Circumventing thermodynamic limitations in converting carbon dioxide into carbon nanotubes via tandem catalysis

Carbon nanotubes (CNTs) are important materials for electronics and structural composites, but their production still relies on hydrocarbon-based chemical vapor deposition, an energy-intensive and fossil-dependent process, limited by rapid catalyst deactivation. Using CO2 as a carbon feedstock offers a sustainable route for CNT synthesis, yet direct CO2 conversion to CNTs is thermodynamically unfavorable and existing CO2-to-carbon pathways mainly yield amorphous or weakly graphitized solids. Here, we demonstrate a tandem electrochemical–thermochemical (EC-TC) strategy that overcomes these limitations. CO2 is first electrochemically reduced to a tunable mixture of C2H4 and CO, which is directly fed into a thermochemical reactor and converted into CNTs with controllable morphology and high CNT-to-metal mass ratios (~200) over NiFe catalysts at 750 °C. In situ synchrotron-based characterization and density functional theory calculations reveal that CO dissociation and C2H4 decomposition on NiFe alloys cooperatively promote CNT nucleation and sustained growth. This EC-TC strategy establishes a modular route for converting CO2 into value-added carbon nanomaterials.

03 NATURAL GAS↗
DOE OSTI2026

Final Technical Report: In-Silico Heterogeneous Catalyst Design for GHG Reduction via Bulk Chemicals

This project has advanced the understanding of ammonia synthesis by developing novel thermochemical catalysts, setting a new benchmark for energy and carbon efficiency in large-scale bulk chemicals production. This research leverages a proprietary computational discovery platform and high-throughput experimental validation, significantly accelerating catalyst optimization and enabling ammonia synthesis at lower temperature and pressure conditions than conventional processes. As a result, green ammonia can be produced at a cost that meets or exceeds established targets, supporting a viable pathway toward decarbonized ammonia for fuel, fertilizers, and hydrogen supply applications.

Grose, Jacob E [Copernic Catalysts, Inc.]↗
DOE OSTI2015

A demonstration of glass bonding using patterned nanocomposite thermites deposited from fluid

Ceramics and other nonmetals are widely used in industrial and research applications. Although these materials provide many advantages, they often pose unique challenges during bonding. This work aims to expand on current processes, which have much narrower applications, to nd a more universal method for nonmetal bonding. We utilize inks comprised of aluminum-based nanoenergetics, (a heat source) and tin (a bonding agent). Requirements for successful bonding are explored and four key criteria are established. Through statistical simulation and thermochemical equilibrium calculations, we conclude that the presence of a diluent in large percentages negatively impacts reaction kinetics. Conversely, we show small percentages of added tin enhance gas generation and drive faster reaction rates. The bulk bonding material, thermite plus tin, forms a continuous structure during reaction, adhering well to the substrate surface. In some cases, these bonds failed above 1200 kPa.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Unifying thermochemistry concepts in computational heterogeneous catalysis

Thermophysical properties of adsorbates and gas-phase species define the free energy landscape of heterogeneously catalyzed processes and are pivotal for an atomistic understanding of the catalyst performance. These thermophysical properties, such as the free energy or the enthalpy, are typically derived from density functional theory (DFT) calculations. Enthalpies are species-interdependent properties that are only meaningful when referenced to other species. The widespread use of DFT has led to a proliferation of new energetic data in the literature and databases. However, there is a lack of consistency in how DFT data is referenced and how the associated enthalpies or free energies are stored and reported, leading to challenges in reproducing or utilizing the results of prior work. Additionally, DFT suffers from exchange–correlation errors that often require corrections to align the data with other global thermochemical networks, which are not always clearly documented or explained. In this review, we introduce a set of consistent terminology and definitions, review existing approaches, and unify the techniques using the framework of linear algebra. This set of terminology and tools facilitates the correction and alignment of energies between different data formats and sources, promoting the sharing and reuse of ab initio data. Standardization of thermochemistry concepts in computational heterogeneous catalysis reduces computational cost and enhances fundamental understanding of catalytic processes, which will accelerate the computational design of optimally performing catalysts.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗