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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 OSTI2025

Novel Synthesis and Characterization of Uranium-Zirconium Carbonitride by Direct Casting

UZrCN has exhibited thermophysical properties beneficial to high temperature reactor applications such as nuclear thermal rockets. The present work investigates a novel liquid phase synthesis method involving the admission of nitrogen gas during arc melting of uranium, zirconium, and carbon. Initial microstructural examinations using SEM indicated that the samples remain heterogenous with zirconium-rich cores in a uranium-rich matrix. Heterogeneity resulted from large differences in melting temperature of the major constituents and rapid solidification. Additional EDS, combustion analysis, and inert gas fusion analysis proved that the core regions have both uranium and zirconium and establish that carbon and nitrogen are retained during the fabrication process. XRD clarifies that the light elements did not form compounds with the uranium matrix but rather incorporated into the core region forming a sub-stoichiometric UZrCN. Heat treatment performed on equimolar U-Zr-C resulted in an increase in the homogenous phase present with an XRD pattern reflecting a ternary UZrCN despite small amounts of segregation in the final button.

36 - MATERIALS SCIENCE↗
DOE OSTI2025

On Uranium-Zirconium Carbonitride Formation by Direct Casting - A Novel Synthesis Study

UZrCN has exhibited thermophysical properties beneficial to high temperature reactor applications such as nuclear thermal rockets. The present work investigates a novel liquid phase synthesis method involving the admission of nitrogen gas during arc melting of uranium, zirconium, and carbon. Initial microstructural examinations using SEM indicated that the samples remain heterogenous with zirconium-rich cores in a uranium-rich matrix. Heterogeneity resulted from large differences in melting temperature of the major constituents and rapid solidification. Additional EDS, combustion analysis, and inert gas fusion analysis proved that the core regions have both uranium and zirconium and establish that carbon and nitrogen are retained during the fabrication process. XRD clarifies that the light elements did not form compounds with the uranium matrix but rather incorporated into the core region forming a sub-stoichiometric UZrCN. Heat treatment performed on equimolar U-Zr-C resulted in an increase in the homogenous phase present with an XRD pattern reflecting a ternary UZrCN despite small amounts of segregation in the final button.

36 - MATERIALS SCIENCE↗
DOE OSTI2024

Insight into premixed diethoxymethane flames: Laminar burning velocities, temperatures, and emissions behaviour

Diethoxymethane ((CH 3 CH 2 O) 2 CH 2 , DEM) is a promising carbon-neutral fuel. DEM is a diether or acetal with a molecular structure similar to oxymethylene ethers (CH 3 O–(CH 2 O)n–CH 3 , OME n ). Thus, DEM can be expected to have a similar combustion behavior to OMEs, reducing harmful emissions such as NO x and particulate matter (PM) in internal combustion engines. From both experimental and kinetic modeling, fundamental studies on DEM are scarce in the literature. More studies are required to gain a detailed insight into the oxidation kinetics of DEM. Laminar burning velocity (LBV) is a critical property that allows a detailed assessment of the potential application of DEM in combustion devices. Unfortunately, the literature on the LBV of DEM is limited. Therefore, in this study we have investigated the LBV of DEM using two reactors for the first time, namely a heat flux burner and a combustion chamber. The experimental data is reported for equivalence ratio between 0.7 and 1.7, initial temperatures of 368–423 K, and initial pressure of 1–5 bar. In addition, we developed a detailed kinetic model extending our recent work of Shrestha et al. (Combust. Flame. 246 (2022) 112,426) to characterize the combustion behavior of DEM utilizing the new experimental data from this work and the literature data. Our model performs remarkably well in capturing the newly measured LBV experimental data over various experimental conditions. We found that DEM and dimethoxy methane (DMM) have similar values of LBVs (within ±1.5 cm/s) for a given condition, which indicates that intermediate chemistry governs the flame chemistry. Despite DEM being a larger molecule that is expected to have slightly lower LBVs than DMM, its effect on the measured values of LBVs is negligible. Finally, we experimentally measured NO x formation in DEM flame for the first time. The stochiometric flame has the highest NO x formation. The proposed model predicted the equivalence ratio dependence of NO x nicely. However, it overestimates the NO x formation for stoichiometric DEM/air mixtures by ~30 %. The model suggests that the thermal NO formation route is favored at lean and stochiometric conditions. In contrast, the prompt NO formation route is enhanced for rich mixtures.

10 SYNTHETIC FUELS↗
DOE OSTI2024

Environmental barrier coatings on SiC without a silicon bond coating: oxidation resistance, failure modes, and future improvements

Environmental barrier coatings (EBCs) are used to mitigate chemical reactions between SiC ceramic matrix composite (CMC) components and the H 2 O in combustion gas in turbine hot sections. CMCs are currently temperature-limited by the Si-bond coating, which melts at ~ 1414 °C. This work explores EBCs where the bond coating was removed to achieve higher operating temperatures. Various versions of enhanced roughness SiC were utilized to improve EBC adhesion to the substrates prior to 1 h furnace cycle testing in steam at 1250–1425 °C. The enhanced SiC roughness resulted in short coating lifetimes as the roughness was oxidized away with SiO 2 formation. Further, isothermal furnace exposures at 1400–1600 °C showed Yb 2 Si 2 O 7 /Yb 2 SiO 5 EBC microstructural changes, resulting in premature debonding from the substrates. Finally, this work provides baseline requirements for the development of both next-generation EBCs and bond coating strategies to overcome the current limitation of the Si-bond coating melting temperature.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Effect of NO on DME-Methanol HCCI Combustion Using a Reduced Chemical Kinetics Mechanism

Methanol is an attractive fuel for the maritime sector due to its wide availability. Its direct use as a fuel, however, is accompanied by challenges such as high latent heat of vaporization and low cetane number. A potential solution to overcome the ignition properties of methanol could be through on-board generation of dimethyl ether (DME) via catalytic dehydration of methanol. The resulting mixture from dehydration can be mixed in with the intake air to generate a homogenous charge compression ignition (HCCI) preburn for subsequent direct injection (DI) mixing controlled compression ignition (MCCI) of neat methanol. Within that context, complementary experimental work found that the influence of combustion residuals on the heat release rate (HRR) was significant, specifically for residual NO. This finding motivated the present computational and kinetic evaluation of the effects of NO on the low (LTHR) and high (HTHR) temperature heat release rates. The strong influence of small quantities of NO on the combustion process of a DME/methanol/H2O mixture (low catalyst or reactor efficiency) necessitated a kinetics-based investigation into this phenomenon. A mechanism sourced from the existing literature with NO had 172 species and 1375 reactions, making it computationally expensive for use. Hence, a mechanism reduction effort was implemented, and a rate constant (k) tuning effort based on sensitivity analysis was needed to validate experimental results using a zero-dimensional engine model in Cantera. The reduced mechanism was able to successfully capture the negligible influence of NO addition on DME HCCI combustion, whereas an advancement in LTHR and HTHR for a DME/methanol/H2O mixture was kinetically confirmed. Reaction pathway analysis showed that addition of NO chemically counteracted the OH sink created by alcohols like methanol, increasing the effectiveness of DME ignition.

Tyrewala, Daanish [ORNL] (ORCID:0000000208599324)↗
DOE OSTI2024

Detonation Soot: A New Class of Ice Nucleating Particle

Abstract Temperatures and pressures from high explosive detonations far exceed atmospheric conditions in typical combustion reactions, and consequently, detonation soot forms with physiochemical properties distinct from soot formed by combustion. In this study, samples of detonation soot from two high explosives, PBX 9502 and Composition B‐3, were analyzed. Ice nucleation experiments on soot collected after controlled detonations were conducted in the laboratory to probe immersion and contact mode freezing. Samples nucleated ice at temperatures warmer than commercially available nanodiamonds, which has a mean nucleation temperature of −20.7°C. Ice nucleation rate coefficients increase rapidly by two to three orders of magnitude below −20°C for every sample. Size‐selected 137 μm diameter particles produced during detonation in an ambient air atmosphere yield bimodal distributions of freezing temperature with primary and secondary nucleation modes centered at −20°C and −13°C, respectively. The presence of a secondary mode allows for enhanced ice nucleation rate coefficients (one to two orders of magnitude greater than samples without a secondary mode) at temperatures outside the influence of the primary mode (>−17°C). Given the observed onset nucleation temperatures of −9.2°C, our results imply that detonation soot of the type studied here would only need to reach an altitude of approximately 4 km to facilitate ice formation.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

In situ multi-tier auto-ignition detection applied to dual-fuel combustion simulations

Here we use an anomaly detection methodology that is centered on analyzing fourth-order joint moments (co-kurtosis), particularly focusing on its application in auto-ignition of combustion problems with large numbers of species. Unsupervised anomaly detection is challenging to generalize across problem types and domains. A recent technique, centered on analyzing information in the fourth-order joint moment co-kurtosis, has shown promise, especially for high-dimensional scientific data. In this work we present developments to the co-kurtosis based anomaly detection method needed to make it effective and scalable for large-scale distributed scientific data, such as those generated by massively parallel simulations. An in situ co-kurtosis algorithm is employed as the anomaly detection method for identifying ignition kernels in simulations of turbulent combustion. Here, we extend an existing methodology which identifies regions of the domain where anomalies are present, and add another tier of anomaly detection where the individual samples contributing to the anomaly are identified. We apply this algorithm on-the-fly to a variety of turbulent reacting flow problems and compare it to the widely used (but significantly more expensive) chemical explosive mode analysis (CEMA). We demonstrate the ability of the method to detect and identify the onset of low and high temperature ignition which can be used for computational steering, as chemical and combustion anomalies occur intermittently at spatio-temporal locations unknown a priori. Finally, we apply our lightweight in situ algorithm to an exascale high-fidelity simulation with a total of 2.4 Trillion degrees of freedom, performed using an adaptive mesh refinement solver. Furthermore, through a scalability analysis, we show that the relative computational cost of this in-situ anomaly detection algorithm compared to an iteration of the reacting flow solver is negligible.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2026

Concept of Dynamic Heat Insulation for Rotating Detonation Engines

This work introduces a new class of materials concept to dynamically reduce instantaneous heat fluxes in Rotating Detonation Engine (RDE) combustor chamber walls. The high-frequency and high-amplitude surface heat fluxes observed in RDEs arise from large instantaneous temperature differences between the detonation shockwave and chamber wall surface. These temperature gradients drive substantial energy loss and reduce the chamber gas pressure, ultimately limiting the cycle’s thermodynamic efficiency. This work introduces a concept for dynamically insulating the combustion chamber surfaces using surface layers or coatings with low thermal time scale. With such coatings, the surface temperature may follow the fluctuations of the cyclic detonation wave temperature, thus reducing the instantaneous heat flux therefore cycle-mean heat flux. To analyze these cyclic thermal phenomena, a one-dimensional analytical conduction solver was utilized with the capability to handle multilayered structures. Parametric modeling was performed using transient heat flux boundary conditions representative of a hydrogen–air RDE across a broad range of coating thermal properties and engine conditions. The coating effectiveness scaled with the product of thermal time constant and detonation wave frequency and the results were non-dimensionalized to guide future materials development. This strategy may offer benefits in increasing material survivability, reducing cooling requirements, and enhancing pressure gain.

heat transfer↗
DOE OSTI2025

Development of Engine Valve Materials for Next Generation Higher Efficiency Engines

The growing demand to increase the performance and efficiency of light-, medium-, and heavy-duty engines continues to drive increases in combustion intensities and cylinder pressures, which result in higher exhaust gas temperatures. Thus, there is a critical need for new materials that can meet the performance and cost targets for components such as exhaust valves which are exposed to these higher exhaust gas temperatures. Oak Ridge National Laboratory (ORNL) has developed several lower-cost, high-strength alloys that have the potential to be adopted into intake and/or exhaust valves in the next generation, high-efficiency engines and other high temperature applications. These alloys are covered by two issued patents.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2025

Development of Engine Valve Materials for Next Generation Higher Efficiency Engines

The growing demand to increase the performance and efficiency of light-, medium-, and heavy-duty engines continues to drive increases in combustion intensities and cylinder pressures, which result in higher exhaust gas temperatures. Thus, there is a critical need for new materials that can meet the performance and cost targets for components such as exhaust valves which are exposed to these higher exhaust gas temperatures. Oak Ridge National Laboratory (ORNL) has developed several lower-cost, high-strength alloys that have the potential to be adopted into intake and/or exhaust valves in the next generation, high-efficiency engines and other high temperature applications. These alloys are covered by two issued patents: 1. G. Muralidharan, U. S. Patent No. 9,605,565 B2, “Low-cost Fe--Ni--Cr alloys for high temperature valve applications,” March 28, 2017. 2. G. Muralidharan, U. S. Patent 9,752, 468 B2, “Low-Cost, High-Strength Fe-Ni-Cr Alloys for High Temperature Exhaust Valve Applications, Issued Sep. 5, 2017. The overall scope of this CRADA project was for Oak Ridge National Laboratory to collaborate with Tenneco Powertrain to: 1) better define the properties required for intake and/or exhaust valves for next generation vehicles, 2) fabricate industrial scale heats of alloys down-selected from existing patents, 3) generate critical high temperature property data that will help evaluate the suitability of these new alloys for high temperature intake and/or exhaust valves, and finally to 4) fabricate and evaluate the performance of prototype intake/and or exhaust valves.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2024

Overview of On-Line Optical Measurements at High Pressure for Flue Gases, Particulates and Acid-dew Point of Pressurized Oxy-Combustion

Optical flow cells are critical measurement interfaces, yet sampling under harsh conditions — high pressure, high temperature, particles, moisture, or corrosive gases — makes it difficult to maintain optical quality without perturbing the measurement. To address this challenge, a new flow cell was developed using a laminar coaxial flow field that separates the purge and sample flows. A dedicated test system was built to evaluate particle size distribution (PSD) measurements using a Malvern Panalytical Insitec analyzer. Results demonstrated that the sample flow alone defines the measurement zone, while the purge flow effectively shields the optical windows from deposition, eliminating sampling bias. The flow cell enables reliable PSD measurement under high pressure and temperature in moist, corrosive environments. As a key demonstration, the instrument was successfully deployed for on-line PSD measurement of flue gas from a 100 kWth pressurized oxy-coal combustor at 15 bara.

Cheng, Mao↗
DOE OSTI2024

Numerical investigation of equivalence ratio effects on Flex-Fuel mixing controlled combustion enabled by prechamber ignition

There is interest in adapting renewable and low-carbon intensity fuels to heavy-duty engines to help displace criteria and greenhouse gas emissions associated with diesel combustion. Low-carbon fuels have inherently low cetane numbers and thus pose a significant challenge when considering direct substitution in diesel combustion systems. Use of an actively fueled prechamber as an ignition source to initiate mixing-controlled combustion (PC-MCC) of low-cetane fuels is becoming an attractive combustion mode to alleviate the identified reactivity deficit. This work focuses on the utilization of an active prechamber to facilitate diesel-like combustion of bioethanol-gasoline fuel blends in a heavy-duty engine. Recent results in this emerging technology suggest that ignition quality is uniquely coupled to prechamber equivalence ratio. In this numerical study, the fundamental implications of prechamber equivalence ratio on the ignition performance of direct injected fuels ranging from E10 to E100 are investigated using CONVERGE. Parametric studies of the prechamber operating strategy were assessed at diesel-like conditions to characterize the performance trends relative to a diesel baseline at the same boundary conditions. Simulation results indicate that PC-MCC is flex-fuel capable and achieves diesel-like ignition qualities and combustion processes for all fuels considered under stoichiometric and rich prechamber conditions. To characterize the equivalence ratio trends observed, a novel inflow boundary modeling technique was utilized to prescribe turbulent jets in place of the prechamber where selective speciation of the jet composition was conducted to isolate the ignition contributions of radical and reacting species in lean, stoichiometric, and rich jets. The inflow boundary modeling suggests that excess fuel and combustion intermediates present in jets produced from stratified and fuel-rich prechamber operation promotes higher jet temperatures and as such are superior ignition sources. Relative to a lean prechamber jet, the peak temperature of a reacting jet from a rich prechamber was up to 600 K hotter at fixed distances from the orifice exit. Furthermore, radicals also demonstrated an influence on the ignition process, but the combustion mode was identified to be thermally dominant.

33 ADVANCED PROPULSION SYSTEMS↗
DOE OSTI2024

Exploring the chemical dynamics of phenanthrene (C 14 H 10 ) formation via the bimolecular gas-phase reaction of the phenylethynyl radical (C 6 H 5 CC) with benzene (C 6 H 6 )

The exploration of the fundamental formation mechanisms of polycyclic aromatic hydrocarbons (PAHs) is crucial for the understanding of molecular mass growth processes leading to two- and three-dimensional carbonaceous nanostructures (nanosheets, graphenes, nanotubes, buckyballs) in extraterrestrial environments (circumstellar envelopes, planetary nebulae, molecular clouds) and combustion systems. While key studies have been conducted exploiting traditional, high-temperature mechanisms such as the hydrogen abstraction–acetylene addition (HACA) and phenyl addition–dehydrocyclization (PAC) pathways, the complexity of extreme environments highlights the necessity of investigating chemically diverse mass growth reaction mechanisms leading to PAHs. Employing the crossed molecular beams technique coupled with electronic structure calculations, we report on the gas-phase synthesis of phenanthrene (C 14 H 10 )—a three-ring, 14π benzenoid PAH—via a phenylethynyl addition–cyclization–aromatization mechanism, featuring bimolecular reactions of the phenylethynyl radical (C 6 H 5 CC, X 2 A 1 ) with benzene (C 6 H 6 ) under single collision conditions. The dynamics involve a phenylethynyl radical addition to benzene without entrance barrier leading eventually to phenanthrene via indirect scattering dynamics through C 14 H 11 intermediates. The barrierless nature of reaction allows rapid access to phenanthrene in low-temperature environments such as cold molecular clouds which can reach temperatures as low as 10 K. Furthermore, this mechanism constitutes a unique, low-temperature framework for the formation of PAHs as building blocks in molecular mass growth processes to carbonaceous nanostructures in extraterrestrial environments thus affording critical insight into the low-temperature hydrocarbon chemistry in our universe.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

High-Fidelity and High-Performance Computational Simulations for Rapid Design Optimization of Sulfur Thermal Energy Storage

Industrial process heating (IPH) accounts for approximately 70% of US manufacturing energy use and is primarily produced by fossil fuel combustion. Approximately 1500 TWht (approximately 60%) of IPH demand is in the temperature range of 100-300. Industrial applications in this temperature range include drying, hydrothermal processing, thermal enhanced oil recovery, food and beverage, bioethanol production, etc. Cost-effective thermal energy storage (TES) that increases the utilization of waste and renewable heat (solar, geothermal, etc.) could provide significant energy savings and reliable heat sources, decrease emissions, and increase US manufacturing competitiveness through reductions in fuel consumption. TES development has historically been dominated by technologies suitable for deployment with concentrating solar power (CSP). State-of-the-art thermal storage deployed commercially with power tower CSP plants uses a 60%/40% NaNO3/KNO3 molten salt and operates between temperatures of approximately 280 degrees Celsius and 570 degrees Celsius using a two-tank configuration. However, these nitrate salts are unsuitable for operation outside of this temperature range due to a high freezing point of approximately 220 degrees Celsius, and limits on high-temperature salt stability and corrosion resistance of containment alloys. Other materials being investigated for TES include those based on: (1) sensible energy storage (various molten salt compositions, inert solid particles, rocks or pebble beds, sulfur, water, concrete, graphite, etc.), (2) latent energy storage in materials that undergo solid-liquid phase change at relevant temperatures (organic materials for low-temperature applications, inorganic salts and/or metals for high-temperature applications), or (3) thermochemical energy storage (hydrides, hydroxides, carbonates, metal oxides, etc.). The application temperature and challenges pertaining to storage material and/or containment cost, energy density, long-term thermal and cyclic stability, and charge/discharge heat transfer effectiveness drive material selection for a given IPH or electricity generation application. Sulfur is a cheap commodity at $80/ton compared to $1100 - 1300/ton for conventional salts. When using a metric of storage cost per kWh, sulfur costs around 2-3 $/kWh. Previous sulfur TES development focused on high temperature (>600 degrees) concentrated solar power applications with sulfur encapsulated in pipes and flow of gaseous HTF (air) in the shell side. However, for lower-temperature IPH applications in the range of approximately 100-300 degrees Celsius Element 16 adopted a compact and scalable TES design with molten sulfur in the shell and HTF pipes submerged in the molten sulfur bath. The low-cost molten sulfur TES for dispatchable IPH has deployment potential for broad applications. The spatial and temporal evolution of the HTF and sulfur temperature is critical to the TES system performance, and thus detailed modeling can improve understanding of the performance and facilitate design improvements. Using high performance computing and computational fluid dynamics (CFD) a low-cost molten sulfur thermal energy storage (TES) system for industrial process heating (IPH) applications was developed. The unique challenges in CFD modeling of sulfur TES are the sharp property changes of sulfur relevant to the working temperatures. Above 159, liquid sulfur undergoes polymerization, and the viscosity of sulfur rapidly increases by several orders of magnitude between 159 degrees Celsius and 188 degrees Celsius, followed by a decrease in viscosity beyond 188 degrees Celsius due to thermal bound dissociation. In addition, various concentrations of H2S impurities can also modify sulfur viscosity. This numerical challenge is especially relevant to transient simulation of the sulfur TES charging and discharging processes as the extreme property variations limit the applicability of traditional heat transfer correlations. Transient CFD simulations including the temperature-dependent sulfur properties and geometric complexity of the TES design were used to predict the effect of natural convection during charging and discharging on the heat transfer process, sulfur temperature uniformity, charge/discharge rates, and performance of the storage devices. The CFD model was validated with experimental results for a full charge and discharge cycle. The work will show 3D and 2D simulation comparisons aimed to facilitate rapid design iterations and a machine learning based design optimization approach.

CFD↗
DOE OSTI2024

Flame kinetics at scramjet-engine-relevant conditions: Role of prompt dissociation of weakly-bound radicals

Combustion in high-speed ram-based propulsion engines occurs under distinct thermodynamic conditions of high reactant temperatures (greater than 1000 K) and relatively low pressures (<5 atm). There is a lack of fundamental flame measurements at such conditions that result in adiabatic flame temperatures (T ad ) exceeding 2500 K. In this work, we have measured laminar flame speeds of oxygen-enriched CH 4 /oxidizer mixtures at sub-atmospheric conditions to probe kinetics at high T ad using the isobaric spherically expanding flame approach. Simulations with recent kinetic models revealed increasing differences between data and model predictions with increasing T ad , reaching up to 25 %. Kinetic analyses reveal that at the thermodynamic conditions in these O 2 -enriched flames, i.e., lower pressures and higher T ad , the effects of HCO prompt dissociation are accentuated. In addition to HCO, the prompt dissociations of CH 2 OH and C 2 H 5 are also considered. Here, the prompt dissociations of all three radicals were evaluated and their effects considered in flame speed simulations. Reaction path analysis for the present flames revealed that approximately half of the reaction flux for HCO formation undergoes prompt dissociation to H + CO. Furthermore, these analyses also revealed that the pathways and sensitive reactions are similar between oxygen-enriched fuel/oxidizer mixtures and preheated fuel/air mixtures, if both have similar T ad . Thus, flames of oxygen-enriched mixtures could be a surrogate to probe the flame chemistry of highly preheated mixtures at relatively low pressures that are often encountered in ram-based propulsion engine combustors.

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

Experimental and modeling study of the autoignition behavior of a saturated heterocycle: Pyrrolidine

Experiments are conducted in both rapid compression machine (RCM) and shock tube (ST) to better quantify autoignition behavior (e.g., ignition delay, heat release) and understand heteroatomic effects in heterocyclic compounds, which are important reference components for the combustion of biomass-derived liquid fuels. These tests focus on the nitrogen-containing, five-membered saturated ring, pyrrolidine, at diluted conditions covering pressures of 20 and 50 bar, temperatures of 720–1450 K and a range of stoichiometries (ϕ = 0.5–2). A chemical kinetic model is developed and coupled to an existing combustion kinetics framework describing key nitrogen containing intermediates (e.g. pyrrole, ammonia and NOx). H-abstraction reactions by OH, H, CH 3 and HO 2 , are determined using ab-initio transition state theory methods, while analogies to cyclopentane are adopted for many other reactions, such as ring-opening. Here, the autoignition measurements reveal the lack of negative temperature coefficient (NTC) behavior and low-temperature chemistry for pyrrolidine, as opposed to its saturated hydrocarbon analogue, cyclopentane. Interestingly, at the lowest temperatures (T < 750 K), the reactivity of cyclopentane is greater than pyrrolidine, while at higher temperatures, pyrrolidine becomes more reactive. Agreement between the experimental measurements and the model is good, and it is found that H-abstraction reactions by HO 2 and ensuing chemistry play key roles in controlling the reactivity of this cyclic amine. Most of the fluxes, i.e., >70 %, are predicted to move through 1- or 2-pyrroline (C 4 H 7 N) and then the cyclic C 4 H 6 N radical, at both lower and higher temperatures, to form either CH 2 CHCHCHNH via ring-opening or pyrrole via β-scission. It appears that the ring opens more easily at lower temperature whereas the C–H β-scission dominates at higher temperature and lower pressure, such that the reaction of the fuel radical intermediate carrying an unpaired electron on the nitrogen atom with HO 2 is the next most notable in promoting oxidation. When comparing pyrrolidine and cyclopentane, which exhibits distinct pathways in different temperature regimes, the pyrrolidine pathways and sensitivity analysis align more closely to the high temperature case of cyclopentane where the important role of HO 2 radicals is seen to provide chain branching through HO 2 reaction with the fuel, accompanied by H 2 O 2 formation and decomposition to OH. The formation of 5-membered diene rings and ring opening reactions are also found to be highly relevant. Of particular note, it is found that there is little influence of small molecule nitrogen-chemistry, e.g., NH 2 , HCN, NO/NO 2 on the reactivity of the pyrrolidine mixtures investigated here where no recirculated combustion gases are included.

Autoignition↗
DOE OSTI2026

Evaluation of a Smoke Opacity Sensor for Improving Residential Wood Heater Combustion

Residential wood heating lacks real-time particulate matter (PM) monitoring technologies capable of measuring emissions directly from flue gases. This study evaluates the performance of the Octoring, an opacity-based smoke sensor developed to monitor wood heater emissions and provide feedback for improved combustion. The device was tested on catalytic and non-catalytic cordwood heaters and a pellet heater during startup, high-burn, and low-burn phases. Performance was assessed against reference particle instruments and gravimetric measurements using concordance, correlation, and agreement analyses. Results show that temperature-dependent drift is the primary limitation affecting sensor accuracy, with systematic drift observed across ambient and combustion conditions. Agreement with reference instruments ranged from poor to good depending on operating conditions, with the strongest performance observed during pellet heater high-burn operation. These findings establish a performance baseline for opacity-based sensing technologies and identify key areas for further development before practical deployment in residential wood combustion monitoring systems.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2025

Low Greenhouse Gas (GHG) Vehicle Technologies Research, Development, Demonstration and Deployment Topic 5 Natural Gas Engine Enabling Technologies

A 10 liter natural gas engine has been developed with significant improvements in efficiency while maintaining ultra low NOx emissions and meeting all other EPA criteria emissions limits. This was accomplished through design and analysis of performance components specifically for operation with natural gas in contrast to current production engines which are a minimally modified diesel engine that retain most diesel design features including a flat deck swirl head. The architecture developed here includes a pent roof cylinder head with tumble charge motion and cooling passages specifically optimized for effective cooling around the spark plug and valve bridges. Also in contrast to current production natural gas engines, EGR was not used, in part to avoid the initial cost and warranty expense associated with EGR systems, but also for performance benefits of faster combustion, reduced risk of misfire and high open cycle efficiency due to the turbocharger’s ability to extract energy from the high temperature exhaust. The exhaust manifold uses high temperature material and thermal mechanical fatigue analysis was completed to ensure the ability to withstand high exhaust temperatures without EGR. Other features include dual overhead cam with late intake valve closing Miller cycle and 14:1 compression ratio steel pistons. Low NOx emissions are achieved with stoichiometric combustion and application of a close coupled plus underfloor three way catalysts. The program target of peak brake thermal efficiency of 42% has been demonstrated along with bsNOx of 0.02 g/hp-hr over HD-FTP and RMCSET emissions cycles.

99 GENERAL AND MISCELLANEOUS↗