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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 73 records · Page 4
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Catalytic Removal of Oxygen Impurities from Pressurized Oxy-Combustion Flue Gas for the Production of High-Purity Carbon Dioxide

Flue gas purification is important for pressurized oxy-combustion systems to produce pure carbon dioxide (CO 2 ) streams ready for storage or utilization. A catalytic approach to removing oxygen (O 2 ) impurities from pressurized oxy-combustion flue gas via reduction with methane (CH 4 ) was investigated in this work. Two types of catalysts were studied: palladium (Pd)-based catalysts supported on titania (TiO 2 ) prepared by incipient wetness impregnation and cobalt–manganese (CoMn) composite catalysts prepared by coprecipitation. The performance of the catalysts was evaluated in a high-pressure–high-temperature, fixed-bed reactor at a pressure of 15 bar and a gas hourly space velocity of 30 000 h –1 (standard conditions), with a simulated feeding gas composed of 3 vol % O 2 , 1.5 vol % CH 4 , and CO 2 as the balance gas. Among the Pd catalysts, 5% Pd/TiO 2 achieved the maximum 86% O 2 removal at ≥350 °C. The CoMn oxide catalysts displayed comparable or better activities for O 2 reduction compared with the Pd catalysts. Among them, the Co 40 Mn 1 catalyst exhibited the best performance, able to reduce 99.9% of O 2 impurities at ~370 °C with negligible carbon monoxide (CO) formation (<10 ppmv). Both trivalent and divalent Co and Mn were detected on the catalyst surface, and the superior activity of Co 40 Mn 1 might be associated with the resultant disordered structure. Furthermore, the activity of the catalyst was not affected by the presence of a trace amount of nitric oxide (NO) gas contaminant. Results of this study provide the basis for scale-up studies in both the synthesis and performance of non-noble metal catalysts.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

C3MechLite: An integrated component library of compact kinetic mechanisms for low-carbon, carbon neutral and zero-carbon fuels

Based on our latest detailed chemical reaction mechanism, C3MechV4.0, we have developed two reduced reaction mechanisms—C3MechLite and C3MechCore—targeting C 0 –C 3 chemical species including NH 3 . C3MechLite (61 species), contains a number of species comparable to GRI-Mech (53 species), that can accurately predict the combustion characteristics of hydrogen, carbon monoxide, ammonia, methane, natural gas, nitrogen oxides, and their mixtures for a wide range of conditions. C3MechCore (118 species) targets a more comprehensive range of C 0 –C 3 fuels, including ammonia, methanol, ethanol, and dimethyl ether. Both mechanisms demonstrate predictive accuracy comparable to C3MechV4.0 for the combustion characteristics of the target fuels. C3MechLite is designed with a component library structure, enabling further reduction in mechanism size depending on the fuel(s) of interest for 2D/3D numerical simulations. Various combinations of component libraries were validated, and the average prediction error remains within 1 % compared to C3MechLite. Furthermore, the mechanism was applied to 3D LES simulations of H 2 lifted flames and was confirmed to reproduce flame characteristics with high accuracy. C3MechLite and its component library structure enable high-fidelity and computationally efficient chemical kinetic mechanisms, paving the way for application in more complex combustion simulations.

Ammonia↗
DOE OSTI2021

Experimental and computational investigations of ethane and ethylene kinetics with copper oxide particles for Chemical Looping Combustion

In this work, reaction pathways for the oxidation of methane, ethane, and ethylene with CuO was obtained by ReaxFF Molecular Dynamics (MD) simulations between temperatures of 1000 K and 2000 K. Experiments in a fixed-bed flow reactor were preformed with methane, ethane, and ethylene at temperatures ranging from 500 K to 1000 K with time-dependent species measurements from an Electron-Ionization Molecular Beam Mass Spectrometer (MBMS), and species validation with Gas Chromatography (GC) for detection of complete and intermediate combustion products. The MBMS and GC allow for the detection of oxygenated species and larger species produced from radical reformation. The simulation and experiment agree on the production of such species as CH 3 CHO, CH 2 O, CO, and H 2 O, which allow for the creation of simple C1 and C2 reaction pathways, which can be used in kinetic models of C2 species and larger fuels such as biofuels, which inherently depend on C1 and C2 kinetics and reaction pathway. The simulation and experiment disagree on the formation of C 2 H 2 , CH 3 OH, and CO 2 with large amounts of C 2 H 2 being measured in the ethylene oxidation simulations and CH 3 OH being formed in methane oxidation simulations, while neither species were experimentally found. In the case of CO 2 large amounts of CO 2 are rapidly produced in experiments with C2 fuels at 800 K, while little-to-no CO 2 was observed in simulations. This is believed to be resulting from the extremely short timescale of the simulations, preventing total oxidation of the fuel. Here, the differences in products produced between simulation and experiment allow for the potential to modify the ReaxFF potential functions to more accurately model the experimental products of Cu–H–O–C reaction kinetics.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

Numerical Analysis of Combustion Dynamics in a Full-Scale Rotating Detonation Rocket Engine using Large Eddy Simulations

Large eddy simulations (LES) using detailed chemistry and leveraging adaptive mesh refinement (AMR) are performed to gain insights into the combustion dynamics within a full-scale methane-oxygen non-premixed rotating detonation rocket engine (RDRE) employing impinging discrete injection schemes. In particular, a comparative analysis of two operating conditions corresponding to the same global equivalence ratio but different mass flow rates is carried out to investigate the resultant impact on detonation wave characteristics and RDRE global performance. Multiple co-rotating detonation waves with spatially-distributed wave structure and preferential alignment with the inner wall of the annulus (due to asymmetry in fuel distribution) are encountered under both conditions. Both cases exhibit pre-detonation deflagrative burning in the fill region, while one of the cases shows higher susceptibility to backflow into the feed plenums due to lower plenum pressures. Furthermore, heat release analysis shows that the thrust obtained from the RDRE is closely linked to the distribution of total heat release between detonative and deflagrative combustion. On the other hand, combustion efficiency is associated with the fraction of heat release occurring in fuel-rich versus fuel-lean regions within the RDRE.

33 ADVANCED PROPULSION SYSTEMS↗
DOE OSTI2024

Core-Shell Oxidative Aromatization Catalysts for Single Step Liquefaction of Distributed Shale Gas (Final Technical Report)

The objective of this project was to design and demonstrate a core-shell structured multifunctional catalyst to convert the light (dry) components of shale gas into liquid aromatic compounds (primarily benzene and toluene) in a single step. Operated in a modular oxidative aromatization system (OAS) under a cyclic redox scheme, the novel catalyst and process can significantly improve the value and transportability of distributed shale gas. Since the project started, each quarter addressed a different set of tasks related to the completion of the milestone detailed in the project award. The yearly summaries of these tasks are summarized below: Q1-Q4: • Conducted project planning and literature search. • Investigated a number of SHC redox catalysts using thermogravimetric analysis and fixed-bed reactor experiments. • Initiated process modeling towards generating two process models for the methane DHA base case and OAS process. • Developed DHA catalysts capable of producing >500 g/kg-cat-hr aromatics at 80% or greater aromatics selectivity at 700°C. Q5-Q8: • Developed alternative approaches with sequential bed configurations to enhance the aromatic yields based on OCM+DHA • Improved the zeolite synthesis efficiency by using the microwave-assisted technique and investigated the synthesis conditions on the zeolite yield, crystalline structure and morphology • Constructed a set of Aspen Plus process models with significant energy savings for OAS as compared to the base case non-oxidative DHA. • Adapted conventional hydrothermal method to be applicable to the microwave synthesizer unit for more efficient catalyst synthesis. • Studied the structure of the OCM catalyst and the dispersion of the carbonate in the redox reactions and in methane flow with Raman Spectroscopy. Q9-Q12: • Scaled up the catalyst synthesis with the microwave synthesis method. Based on its performance, procedural characterizations and catalytic performance testing were further conducted for the new microwave synthesized catalysts with the newly-developed product analysis procedure. • Developed the reaction system setup for the C2-DHA or OCM+DHA reaction product and achieved a better product collection-analysis method for the aromatic products with an improved carbon balance. The product from the OCM reaction exhibited complicated effects on the DHA catalyst. • Conducted additional OCM catalyst characterization using Near Ambient Pressure X-ray Photoelectron Spectroscopy and in situ Raman characterization • Validated the significant energy savings for OAS as compared to the base case non-oxidative DHA. Successfully set up the simulation model for the OCM+DHA+SHC reaction system based on the updated experimental results from NCSU. Q13-End of project: • Synthesized new zeolite catalysts by the microwave method, conducted characterizations (XRD, SEM, and TEM) and catalytic behavior testing. • Explored the “wet” C 2 H 6 and C 2 H 4 DHA reactions with using steam co-feed. A subsequent reduction as the regeneration step can regenerate the DHA catalyst and recover 99% activity of the fresh performance. • Achieved a 15.3% single-pass aromatic yield from methane by rationally combining the OCM and DHA at different temperatures. • Conducted a 105-hour stability test with an improved regeneration procedure, with an average aromatic yield of 13.8%. • Developed new catalyst and achieved a record-high 23.2% yield.

03 NATURAL GAS↗
DOE OSTI2024

Heterogeneous oxidation of hydrogen-natural gas blends in a safe, clean, and efficient burner design

The growth of hydrogen as an alternative clean fuel for fulfilling thermal energy needs of multiple economic sectors globally requires access to reliable, safe, energy efficient, emission free combustion technology. The work described in this short communication shows the applicability of a novel heterogeneous combustion design in utilizing a wide range of hydrogen blended methane concentrations to cleanly and safely generate thermal energy. The utilization of a simple first principles design approach along with engineered materials yielded a fuel-flexible hybrid infrared-convection burner design capable of lowering NOx emissions by more than 95% while simultaneously improving the heat transfer efficiency by 15% with a wide range of hydrogen concentrations. Here, the safety and performance of the combustion design was demonstrated in an burner at capacities of up to 12,000 Btu/h in producing temperatures of 900 °C. The atmospheric burner concept was integrated in a cooktop configuration with combined thermal power rating of 30,000 Btu/h and operated with hydrogen blended natural gas.

08 HYDROGEN↗
DOE OSTI2022

Integrated hydrogen generator and compressor with related method

An integrated hydrogen generator and compressor (200) that includes a combined engine compressor (collectively 109, 110, 111) and steam-methane reformer (104) to produce high-pressure hydrogen from natural gas (methane). The reformer (104) combines methane, water, and heat under high pressure in the presence of an appropriate catalyst, to produce hydrogen utilizing waste heat from combustion cylinders of the combined engine compressor (collectively 109, 110, 111). Compression serves to pressurize two different gases (methane and hydrogen) in different compression cylinders including the compression cylinders (109a, 109b, 109c) of the combined engine compressor (collectively 109, 110, 111) alternatively and/or optionally combined with internal combustion engine (310) and/or gas compressor(s) (410) that are integrated thermally and via communication of compressed gases.

08 HYDROGEN↗
DOE OSTI2022

Realistic operation of two residential cordwood-fired outdoor hydronic heater appliances—Part 1: Particulate and gaseous emissions

This study investigated how heat demand and fuel loading affect the emissions from outdoor wood-fired hydronic heaters by testing two such appliances using an integrated-duty cycle test method. This test included transient operating conditions, such as cold and hot-starts and modulation between 15 and 100% of maximum rated output. Emission values indicate transient operating conditions produce higher emissions than steady state operation. Cold starts resulted in elevated particulate matter emission factors for both appliances; in one case the particulate matter emission factor for this period was >3500 mg/MJ, which represented emissions 20 times the average value. Additionally, when heat demand was cycled—elevated CO emission factors were measured, with values >5000 mg/MJ for both appliances and more than 3 times the appliance averages, respectively. It follows that the appliance average particulate matter emission factors and CO emission factors were not representative of the actual EF values during these transient periods. In contrast, methane emission factors were relatively stable throughout all tested combustion conditions; however, they were much higher than oil-fired appliances are therefore should not be ignored. These findings demonstrate that wood-fired hydronic heater emissions during transient operating conditions can be significantly greater than emissions during steady-state test conditions, such as those used in typical certification tests. Consequently, certification test values for particulate matter and CO emission factors may significantly underestimate the actual emissions of these appliances when operated in a home. Use of integrated duty-cycle test protocols that capture cold-starts and reloading are better for representing in-use operations of wood-fired hydronic heaters and provide more realistic emissions and delivered efficiency measurements.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2024

Research goals for minimizing the cost of CO 2 capture when using steam methane reforming for hydrogen production

This paper presents a techno-economic assessment of adding state-of-the-art solvent-based CO 2 capture technologies to greenfield steam methane reforming (SMR)-based H 2 production plants and quantifies the impacts of improvements in CO 2 capture technology. Current conventional capture technologies are reviewed, and future technologies in intermediate and long-term scenarios are analyzed. The results show that adding significantly more efficient solvent-based capture technologies leads to an equivalent rate of natural gas consumption as that of a conventional SMR plant without capture, despite capturing most of the CO 2 and producing the same amount of H 2 . Overall, improvements in reboiler duty and reductions in capital costs can significantly reduce the cost of H 2 production and cost of capture. Particularly, the reboiler duty of pre-combustion capture and the capital cost of post-combustion capture have the greatest impact. Based on the results, research goals are suggested. Solvent development is recommended—particularly pre-combustion solvents—for reducing the reboiler duties, and process schemes to reduce the capital costs. Costlier but more efficient solvents can be considered. A sensitivity analysis using natural gas price shows that technological improvements can reduce the impacts of high natural gas prices. The degree of economic feasibility of CO 2 capture increases with improvements to the capture technology.

08 HYDROGEN↗
DOE OSTI2023

Laminar Burning Speed Measurements of Hydrogen/Natural Gas Mixtures

Abstract To address the shortage of fossil fuels and the environmental impact of exhaust emissions, research efforts in combustion seek to identify candidates for sustainable fuels. Hydrogen is an example, from which water is produced as the main combustion product. However, when used as neat hydrogen, it is very difficult to control hydrogen combustion due to its high flame speed, pre-ignition propensity, and flashback characteristics. One method to control hydrogen combustion is to blend it with a well-established fuel. Natural gas is a common fuel for use in engines or gas turbines. Natural gas is characterized by slow flame speeds and poor lean-burn ability; thus, engine power is decreased in the lean-burn region. Consequently, natural gas engines are typically operated at stoichiometric conditions to maximize output. Blending hydrogen to natural gas has several advantages: (i) Control of hydrogen’s ignition characteristics, (ii) extension of Natural gas’s lower flammability limit — making it easier to ignite, and (iii) reduced greenhouse gas emissions. In this study, the laminar burning speed (LBS) for neat natural gas and natural gas/hydrogen mixtures at 5 atm and 296 K were measured. Schlieren optical imaging was utilized to validate laminar flame conditions and further investigate the structure of natural gas/hydrogen flames. Results indicate that replacing 50% of natural gas with hydrogen increases the peak laminar burning velocity by a factor of ∼1.6 times. LBS simulations were conducted with NUI 1.1 and UCF NG/H2 mechanisms; Predictions by both mechanisms were found to be satisfactory for neat NG mixtures. However, for 50% NG/ 50% H2 mixture, the true LBS for fuel-lean conditions was under-predicted by both models, while predictions for fuel-rich conditions were satisfactory. Additionally, a literature review and similar experimental analysis will be performed for methane, ammonia, and hydrogen fuel blends to better understand the combustion phenomena of natural gas fuels.

Yovino, Louis↗
DOE OSTI2021

Reaction paths of methane activation and oxidation of surface intermediates over NiO on Ceria-Zirconia catalysts studied by In-situ FTIR spectroscopy

Methane activation over NiO/Ce 0.82 Zr 0.18 O 2 catalysts synthesized by combustion synthesis is studied by in-situ IR spectroscopy and correlated to the properties and oxygen speciation of the catalyst. Through XRD, H 2 -TPR, and pyridine adsorption followed by FTIR spectroscopy, the reducibility and Lewis acidity of the catalysts are assessed. In-situ FTIR spectroscopy is used to monitor the methane activation on catalyst surfaces. Complex IR features of methane-derived surface species are observed and are attributed to the formation of surface alkyl/alkoxy, aldehyde, formate/carbonate, and aromatic species. A data analysis algorithm is developed to evaluate the evolution of different surface species over time. The formation of formate and carbonate species is driven by adsorbed surface oxygen, while less reactive oxygen species associated with NiO allow for the production of aromatics and alkoxy intermediates. Finally, by tuning the reducibility and Lewis acidity of the catalyst, the selectivity to alkoxy intermediates can be improved.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Crankcase Gas Rerouting/Filtration System to Reduce Crankcase Methane Emissions from Leanburn NG Engines

The U.S. has the opportunity to transform the energy sector by aggressively expanding the use of abundant, domestic natural gas (NG) as a fuel. With the intrinsic composition of NG having a higher H:C ratio (~3.6) than that of diesel (H:C ~ 1.8), lower levels of CO 2 , the preeminent greenhouse gas (GHG), are generated during combustion. A major challenge is the emissions abatement of the primary NG constituent methane (CH4). Its inherent stability makes it a potent GHG. Lean-burn NG engines used to drive compressors in the NG supply chain, generate electricity, and repower ships are substantial sources of methane emissions.

03 NATURAL GAS↗
DOE OSTI2022

Encapsulation method for preparation of pellets with high attrition resistance

This disclosure provides a method to produce highly attrition resistant pellets by encapsulating reactive components in a vitrified clay outer layer. The reactive component mixture is present relative to the clay substrate in a weight ratio of part per 60-100 part to about 60 parts of the clay substrate. The reactive components are agglomerated first, and clay substrate is added to form the outer layer of the pellet. The pellets are calcined at temperatures above 1200 C to form a vitrified clay semi porous outer layer providing high strength to the pellet while facilitating the gas transfer for the reaction with the encapsulated reactive components. Pellets containing CuO—Fe 2 O 3 -alumina oxygen carrier for chemical looping combustion of fuel demonstrated high attrition resistance and high reactivity with methane.

Siriwardane, Ranjani↗
DOE OSTI2021

Results of the 2018 Wood Stove Design Challenge

The 2018 Wood Stove Design Challenge was an international design competition which sought to identify top performing residential wood stoves based on automation. To prepare for the event, the Northeast States for Coordinated Air Use Management (NESCAUM) developed a testing protocol that challenged the stoves by testing them in more field-like conditions—capturing emissions from start-up, reloading a stove, and the use of larger piece sizes. Flue gas emissions were measured using a combination of in-stack and novel dilution sampling methods, as the event occurred on the National Mall in Washington D.C. in a non-laboratory setting. Particulate matter (PM), carbon monoxide (CO), carbon dioxide (CO2), and methane (CH4) were measured from three stoves in real-time. A combustion efficiency was also calculated for each stove in real-time. Measured PM emission rates ranged between 1.8 and 8.0 g/hr for all stoves and operating conditions, with the highest emissions being measured during cold start in all cases. The test average PM emission rates were 2.4, 4.0, and 2.4 g/hr for stoves A, B, and C, respectively. Results showed emissions measured during transient operations, which are often excluded in current certification methods, can be significantly higher than steady-state periods—echoing other studies and highlighting the importance of testing in various operational modes for more realistic emission estimates. Additionally, the stoves had overall CO emission rates of 48.8, 284.8, and 100.8 g/hr, for stoves A, B and C, respectively. Calculated PM and CO emission factors overall were low considering the testing protocol sought to follow more challenging yet realistic practices in terms of fuel loading and operating procedures. The overall estimated combustion efficiency for stoves A, B, and C was 85%, 78%, 76%, respectively and in all cases was lowest during the cold start period.This report details the successfully proposed and assembled instrumentation that was relatively portable for field-site testing and the results of the emissions measurements for the 2018 Wood Stove Design Challenge competition. Overall, the repeatability of each stove was favorable with coefficients of variation (COV) ranging from 7 to 15% for measured PM concentrations.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2022

The Reaction of HO2 and CH3O2: CH3OOH Formed from the Singlet Electronic State Surface

High-level coupled-cluster calculations in combination with two-dimensional master equation simulations were used to study the HO2 + CH3O2 reaction, which plays an important role in the oxidation of methane and hydrocarbons in the Earth’s atmosphere and low-temperature combustion. The main reaction pathways taking place on the lowest-lying triplet and singlet potential energy surfaces (PES) were characterized. Interestingly, methyl hydroperoxide (CH3OOH), the sole product, could be produced from both the triplet and singlet PESs, with a ratio of roughly 9:1. Formaldehyde is not made as a primary product, but can be formed via secondary chemistry. The formation of methyl tetraoxide (MTO) from the singlet PES is unimportant. The calculated reaction rate coefficients were found to be practically pressure-independent for p ≤ 760 Torr and can be given by k(T)=2.75×10−13×e+1.75 kcal mol−1/RT (in cm3/s), an expression useful for kinetics modeling over the range T = 200–800 K. The rate constant has a slight negative Arrhenius energy dependence of about −1.75 kcal mol–1, falling about a factor of 30 from 200 K to 800 K.

2DME↗
DOE OSTI2022

Numerical Study on the Effect of Methane Doping in Hydrogen-Air Rotating Detonation Engines for Various Temperatures and Pressures

Rotating detonation engines (RDEs) have gained attention as a promising technology for future aviation engines. However, the numerical studies of these systems pose severe challenges due to the broad range of spatial and temporal scales. In this study, we use an adaptive mesh refinement based compressible, reactive solver PeleC to resolve the broad range of scales and accurately capture shock and detonation waves using high-resolution numerical schemes. Multi- species transport along with compressible Navier-Stokes equations are solved in the model along with a finite-rate based chemistry model. Embedded boundary method is used to model the complex geometry consisting of discrete fuel nozzles and the combustion chamber. The fuel consisting predominantly of hydrogen is doped with varying levels of methane while air is used as the oxidizer. For a specified total pressure and temperature, the number of stable detonation waves is found to decrease with increasing methane concentration in the fuel mixture. Additionally, no stable detonation solutions are observed for methane composition higher than 20% by volume for the range of operating conditions studied (300-900K, 10 Atm). The increased presence of high temperature zones is also indicative of higher thermal NOx emissions at low methane concentrations. The effect of fuel-air mixture composition and temperature on the detonability, detonation wave structure, mode transitions and their stability are analyzed in this study in addition to their implication on NOx emission.

automatic mesh refinement↗