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The aim of this paper is to analyze local autoignition induced by secondary flame acceleration. The secondary flame acceleration process and the local autoignition formation mechanism at the condition of the secondary flame acceleration propagation were investigated by utilizing an improved designed constant volume combustion bomb (CVCB) with two perforated plates. Primary flame and secondary flame propagation were recorded via high‐speed schlieren photography. The results showed that there were three distinct stages in the process of flame propagation through two perforated plates, which were the primary jet flame stage, secondary jet flame stage, and flame‐shock interaction stage. The morphologies of the flame were analyzed by high‐speed Schlieren images, flame velocities, and pressure oscillation including primary jet propagation, secondary flame formation and acceleration, and location autoignition. Results show the effect of initial pressure on flame propagation, flame velocity, and pressure oscillation. Acceleration of secondary flame and local autoignition phenomenon was more precisely demonstrated as unburnt gases were compressed by flame waves (different velocities) with initial pressure increasing. Based on the morphology of flame, three different types of flame combustion modes were captured at different initial pressure involving turbulent flame, deflagration, and quasi‐detonation. The present work might provide a new insight for combustion science in a confined space, such as autoignition due to compression effect of secondary jet flame and primary flame interaction. It also provides the theory guidance and research direction towards further studies on propane storage vessel deflagration. (1) Acceleration and formation of secondary flame are caused by primary jet flame. (2) Local autoignition is inducted by compression effect of flame waves (different velocities caused by secondary jet flame). (3) Secondary flame velocity increases with increasing initial pressure. The intensity of combustion increases with increasing initial pressure. (4) Different combustion modes are discussed. (5) Pressure oscillations under different conditions are discussed.

NO formation, which is one of the main disadvantages of ammonia combustion, was studied during the isochoric, adiabatic autoignition of ammonia/air mixtures using the algorithm of Computational Singular Perturbation (CSP). The chemical reactions supporting the action of the mode relating the most to NO were shown to be essentially the ones of the extended Zeldovich mechanism, thus indicating that NO formation is mainly thermal and not due to fuel-bound nitrogen. Because of this, addition of water vapor reduced NO formation, because of its action as a thermal buffer, but increased ignition delay, thus exacerbating the second important caveat of ammonia combustion, which is unrealistically long ignition delay. However, it was also shown that further addition of just 2% molar of H2O2 does not only reduce the ignition delay by a factor of 30, but also reverses the way water vapor affects ignition delay. Specifically, in the ternary mixture NH3/H2O/H2O2, addition of water vapor does not prolong but rather shortens ignition delay because it increases OH radicals. At the same time, the presence of H2O2 does not affect the influence of H2O in suppressing NO generation. In this manner, we were able to show that NH3/H2O/H2O2 mixtures offer a way to use ammonia as carbon-less fuel with acceptable NOx emissions and realistic ignition delay.

The backflow of high-temperature products in an engine’s combustion chamber is a key issue which can significantly reduce combustion efficiency. This is particularly problematic for hypergolic propellants, as the high-temperature products may still contain fuel or an oxidizer. If either the fuel or the oxidizer backflows into the manifold of the other, it can easily lead to micro-explosions, thereby creating a threat. To address this problem, this paper proposes a new design of an anti-backflow injector, aimed at effectively preventing the backflow of combustion products to the propellant manifold. A steady-state, non-reactive Computational Fluid Dynamics (CFD) model is employed to evaluate the steady internal flow characteristics of the proposed anti-backflow injector. Additionally, a complementary transient, multiphase fluid dynamics simulation is carried out to assess the response characteristics of the anti-backflow injector. Our analysis focuses on the response characteristics of the concave valve core. The study also explores the impact of different expansion port angles on the injection effect, finding that the vortex diameter at the injector outlet is positively related to the expansion port angle. It is also shown that the injection angle becomes more stable as the expansion angle increases. When the expansion port angles are 10° and 20°, the injection angles show similar trends. In terms of anti-backflow effect, taking the injection stiffness of 150% and a time range of 300 µs as examples, the response time of the anti-backflow models with expansion ports of 10°, 15°, and 20° is increased by 67 µs, 99 µs, and 213 µs, respectively, compared to the base models with the same expansion angles. Meanwhile, when the injection stiffness is 50%, the response time of the anti-backflow models with expansion ports of 10°, 15°, and 20° is increased by 207 µs, 210 µs, and 207 µs, respectively. When the injection stiffness is 20%, the response recovery speed of the anti-backflow models with expansion ports of 10° and 15° is increased by 41 µs and 96 µs, respectively. However, the performance of the anti-backflow model with a 20° expansion port is 216 µs of the base model. The optimized design of the anti-backflow injector has potential applications in solving the propellant backflow problem and contributes to the advancement of combustors.

One factor limiting the exploitation of hydrogen as a fuel in internal combustion engines is their tendency to autoignition. In fact, on one hand, its low activation energy facilitates autoignition even with low compression ratios; on the other hand, this can become uncontrollable, due, for instance, to the presence of hot spots in the combustion chamber or to the collision of hydrogen on close surfaces. This represents a limit to the use of hydrogen at medium–high loads, therefore limiting the power density of the engine. In this work, hydrogen was injected at a pressure ranging between 15 and 25 bars into a constant-volume combustion chamber in which the temperature and pressure were increased by means of a previous combustion event. The phenomena taking place after hydrogen injection were observed through fast image acquisition and characterized by measuring the chamber pressure and temperature. In particular, ignition sites were established. The physical system was also modeled in Ansys Fluent environment, and the injection and mixture formation were simulated in order to evaluate the thermo-fluid dynamic field inside the combustion chamber just before autoignition.

The condition of the natural environment, including breathable air, indicates that actions are to be taken related to the reduction of exhaust emissions from transport. One of the sectors of transport is aviation. The reduction of emissions is tightly related to the types of fuels in this sector of transport. In the paper, the authors propose the application of a new generation of jet fuels. A full exploration of the physicochemical properties of these fuels requires research under actual engine operation. The conducted research pertains to the autoignition of modified jet fuels in terms of the thermodynamic indicators and optical analyses of the early phase of flame development. The investigations were conducted using a Rapid Compression Expansion Machine with a simultaneous recording of images using a high-speed camera. Owing to this technique, the authors could assess the thermodynamic properties and analyze the early flame development processes. The investigations enabled the assessment of fuel properties indicating an increased delay of the autoignition process compared to the reference fuel (diesel fuel). The performed analyses have confirmed a huge role of modern fuels (including HEFA in particular) in contemporary aviation–significant delay of autoignition at a simultaneous significant formation of autoignition spots and high intensification of combustion.

The current paradigm of low-T combustion and autoignition of hydrocarbons is based on the sequential two-step oxygenation of fuel radicals. The key chain-branching occurs when the second oxygenation adduct (OOQOOH) is isomerized releasing an OH radical and a key ketohydroperoxide (KHP) intermediate. The subsequent homolytic dissociation of relatively weak O–O bonds in KHP generates two more radicals in the oxidation chain leading to ignition. Based on the recently introduced intramolecular “catalytic hydrogen atom transfer” mechanism (J. Phys. Chem. 2024, 128, 2169), abbreviated here as I-CHAT, we have identified a novel unimolecular decomposition channel for KHPs to form their classical isomers—enol hydroperoxides (EHP). The uncertainty in the contribution of enols is typically due to the high computed barriers for conventional (“direct”) keto–enol tautomerization. Remarkably, the I-CHAT dramatically reduces such barriers. The novel mechanism can be regarded as an intramolecular version of the intermolecular relay transfer of H-atoms mediated by an external molecule following the general classification of such processes (Catal. Rev.-Sci. Eng. 2014, 56, 403). Here, we present a detailed mechanistic and kinetic analysis of the I-CHAT-facilitated pathways applied to n-hexane, n-heptane, and n-pentane models as prototype molecules for gasoline, diesel, and hybrid rocket fuels. We particularly examined the formation kinetics and subsequent dissociation of the γ-enol-hydroperoxide isomer of the most abundant pentane-derived isomer γ-C5-KHP observed experimentally. To gain molecular-level insight into the I-CHAT catalysis, we have also explored the role of the internal catalyst moieties using truncated models. All applied models demonstrated a significant reduction in the isomerization barriers, primarily due to the decreased ring strain in transition states. In addition, the longer-range and sequential H-migration processes were also identified and illustrated via a combined double keto–enol conversion of heptane-2,6-diketo-4-hydroperoxide as a potential chain-branching model. To assess the possible impact of the I-CHAT channels on global fuel combustion characteristics, we performed a detailed kinetic analysis of the isomerization and decomposition of γ-C5-KHP comparing I-CHAT with key alternative reactions—direct dissociation and Korcek channels. Calculated rate parameters were implemented into a modified version of the n-pentane kinetic model developed earlier using RMG automated model generation tools (ACS Omega, 2023, 8, 4908). Simulations of ignition delay times revealed the significant effect of the new pathways, suggesting an important role of the I-CHAT pathways in the low-T combustion of large alkanes.

Methane Number (MN) is a fuel rating technique for gaseous fuels analogous to Octane Number. This study establishes and shares a repeatable and reproducible method for MN determination of a gaseous fuel using a modified Cooperative Fuel Research Engine (CFR). Adaptations required to convert a CFR engine for use in the MN test procedure are identified. The investigation includes allowable environmental parameters and operating variation limits. An essential aspect of the MN method involves identifying and quantifying Knock Intensity (KI) during engine operation. CFR engines, originally designed for gasoline testing, come equipped with their own knock measurement systems utilizing a capacitive detonation sensor. The original system is compared with a Fast Fourier Transform (FFT) approach that uses a piezoelectric pressure transducer. Quantification of methane number requires an accurate assessment of the reference fuel blend (CH4 + H2). A comparison is carried out between dynamic blending using mass flow meters and bracketing using certified gas bottles containing various CH4/H2 blends from a gas supplier.

The dynamics of a homogeneous adiabatic autoignition of an ammonia/air mixture at constant volume was studied, using the algorithmic tools of Computational Singular Perturbation. Since ammonia combustion is characterized by both unrealistically long ignition delays and elevated NO x emissions, the time frame of action of the modes that are responsible for ignition was analyzed by calculating the developing time scales throughout the process and by studying their possible relation to NO x emissions. The reactions that support or oppose the explosive time scale were identified, along with the variables that are related the most to the dynamics that drive the system to an explosion. It is shown that reaction H 2 O 2 (+M) → OH + OH (+M) is the one contributing the most to the time scale that characterizes ignition and that its reactant H 2 O 2 is the species related the most to this time scale. These findings suggested that addition of H 2 O 2 in the initial mixture will influence strongly the evolution of the process. It was shown that ignition of pure ammonia advanced as a slow thermal explosion with very limited chemical runaway. The ignition delay could be reduced by more than two orders of magnitude through H 2 O 2 addition, which causes only a minor increase in NO x emissions.

The development of a compact mechanism has made a great contribution to work on the combustion of hydrocarbon species and facilitates the investigations on chemical kinetics and computational fluid dynamics (CFD) studies. N-propylcyclohexane (NPCH) is one of the important components for jet, diesel, and gasoline fuels which needs a reliable compact reaction kinetics mechanism. This study aims to investigate the construction of a well-validated mechanism for NPCH with a simplified chemical kinetics model that delivers a good prediction ability for the key combustion parameters in a wide range of conditions (temperatures, pressures, and equivalence rates). The NPCH reaction kinetic mechanism was constructed with the aid of a coupling process, simplification process, rate modification, and a combination of standard reduction methods. The model includes a simplified sub-mechanism with 16 species and 58 reactions and a semi-detailed core mechanism with 56 species and 390 reactions. Two key parameters including ignition delay time and laminar flame speed are simulated by the use of ANSYS Chemkin-Pro. The simulation results for these parameters are validated against the available data in the literature, and the results show a good agreement compared to the experimental data over a wide range of conditions covering low to high temperatures at different pressures and equivalence ratios.

Autoignition of an ethanol-based gel droplet was experimentally investigated by adding 10 wt % of methylcellulose as gellant to liquid ethanol. Experimental studies of the ignition behavior of the gel droplet were found to be quite rare. The initial droplet diameter was 1.17 ± 0.23 mm. The gel droplet was suspended on a K-type thermocouple and its evaporation, ignition and combustion characteristics were evaluated and compared with pure ethanol at an ambient temperature of 600, 700, and 800 °C under atmospheric pressure conditions. The gel droplet exhibited swelling and vapor jetting phenomena. Before ignition, a linear decrease in droplet diameter followed by a sudden increase was repeatedly observed, which was caused by evaporation and swelling processes, respectively. Major droplet swelling was detected just before the onset of ignition at all temperatures. But no further swelling was detected after ignition. For the gel droplet, the ignition delay accounted for 93% of the droplet lifetime at 600 °C, and 88% at 700 °C, but only 31% at 800 °C. Its average burning rate was also evaluated for all temperatures. At 800 °C, the gellant layer no longer exerts any influence on the combustion of the gel droplet.