Combustion Mechanism Research Articles

Rigorous modeling of the Traveling Grate stage in the iron ore pellet induration process

This work presents a robust phenomenological model for the Traveling Grate system in an iron ore pellet induration plant on an industrial scale. The system consists of a bed of pellets in constant movement, heated by perpendicular air currents. The aim is to integrate into a single model the details of the chemical and physical phenomena that occur in the system, including gas/pellet energy transfer, a three-stage drying mechanism, compressive strength, and kinetic models for coke combustion, magnetite oxidation, and carbonate calcination. The model demonstrated adherence to process data, with a maximum relative deviation of 2.35%. Simulations enabled the assessment of the influence of key parameters on the bed temperature, observing an inversely proportional relationship of the profile for grate velocity, pellet diameter, and bed height. Pellet quality was analyzed under different composition conditions and void fractions, highlighting the significant influence of the coke on compressive strength, limited by the vitrification phenomenon at high temperatures. This model enables critical analysis of phenomena that are difficult to detect in conventional operations and helps in defining operational ranges to optimize product quality and process energy efficiency.

Chemical Kinetics and Thermal Properties of Ablator Pyrolysis Products During Atmospheric Entry

Legacy and modern-day ablation codes typically assume equilibrium pyrolysis gas chemistry. Yet, experimental data suggest that speciation from resin decomposition is far from equilibrium. A thermal and chemical kinetic study was performed on pyrolysis gas advection through a porous char, using the Theoretical Ablative Composite for Open Testing (TACOT) as a demonstrator material. The finite-element tool SIERRA/Aria simulated the ablation of TACOT under various conditions. Temperature and phenolic decomposition rates generated from Aria were applied as inputs to a simulated network of perfectly stirred reactors (PSRs) in the chemical solver Cantera. A high-fidelity combustion mechanism computed the gas composition and thermal properties of the advecting pyrolyzate. The results indicate that pyrolysis gases do not rapidly achieve chemical equilibrium while traveling through the simulated material. Instead, a highly chemically reactive zone exists in the ablator between 1400 and 2500 K, wherein the modeled pyrolysis gases transition from a chemically frozen state to chemical equilibrium. These finite-rate results demonstrate a significant departure in computed pyrolysis gas properties from those derived from equilibrium solvers. Under the same conditions, finite-rate-derived gas is estimated to provide up to 50% less heat absorption than equilibrium-derived gas. This discrepancy suggests that nonequilibrium pyrolysis gas chemistry could substantially impact ablator material response models.

Comprehensive modeling of ignition and combustion of multiscale aluminum particles under various pressure conditions

The ignition and combustion of aluminum particles are crucial to achieve optimal energy release in propulsion and power systems within a limited residence time. This study seeks to develop theoretical ignition and combustion models for aluminum particles ranging from 10 nm to 1000 μm under wide pressure ranges of normal to beyond 10 MPa. Firstly, a parametric analysis illustrates that the convective heat transfer and heterogeneous surface reaction are strongly influenced by pressure, which directly affects the ignition process. Accordingly, the ignition delay time can be correlated with pressure through the pb relationship, with b increasing from –1 to –0.1 as the system transitions from the free molecular regime to the continuum regime. Then, the circuit comparison analysis method was used to interpret an empirical formula capable of predicting the ignition delay time of aluminum particles over a wide range of pressures in N2, O2, H2O, and CO2 atmospheres. Secondly, an analysis of experimental data indicates that the exponents of pressure dependence in the combustion time of large micron-sized particles and nanoparticles are –0.15 and –0.65, respectively. Further, the dominant combustion mechanism of multiscale aluminum particles was quantitatively demonstrated through the Damköhler number (Da) concept. Results have shown that aluminum combustion is mainly controlled by diffusion as Da > 10, by chemical kinetics when Da ≤ 0.1, and codetermined by both diffusion and chemical kinetics when 0.1 < Da ≤ 10. Finally, an empirical formula was proposed to predict the combustion time of multiscale aluminum particles under high pressure, which showed good agreement with available experimental data.

Development of a Global Mechanism for Ammonia Combustion Assisted by Machine Learning

Development of a Global Mechanism for Ammonia Combustion Assisted by Machine Learning

Combustion Mechanism of Polyurethane Foam in Refrigerated and Frozen Warehouses Based on Fire-Case Analysis

Combustion Mechanism of Polyurethane Foam in Refrigerated and Frozen Warehouses Based on Fire-Case Analysis

Experimental and numerical investigations of soot formation in propane laminar coflow flames in O2/N2 and O2/CO2 atmospheres

Oxygen-rich combustion is a new type of clean combustion technology with important application prospects. At present, there are few detailed analyses on the mechanism changes of soot formation under oxygen enrichment of propane. In this paper, the effects of oxygen-rich (O2/N2, O2/CO2) combustion on soot formation in the propane laminar flow coaxial jet diffusion flame were investigated by using the experiment and numerical simulation. The flame image was taken by a color (CCD) camera in the visible band, and the two-dimensional distribution of temperature and soot volume fraction in the flame was reconstructed. In numerical simulation, the soot production model considers a detailed description of nucleation via collisions among heavy polycyclic aromatic hydrocarbons, particle aggregation, polycyclic aromatic hydrocarbons condensation, surface growth and oxidation through the hydrogen abstraction acetylene addition mechanism. The results show that the experimental results were compared with the numerical simulation results, and the numerical simulation results predict the temperature and soot change of oxygen-rich flame well. With the increase in oxygen concentration, the peaks of soot and temperature in the two oxygen-rich atmospheres gradually increased. With the increase in oxygen concentration, the peaks of soot and temperature in the two oxygen-rich atmospheres gradually increased. Comparing the combustion mechanism changes of the two oxygen-rich combustion systems, it was found that the hydrogen abstraction acetylene addition mechanism was the main cause of soot generation. The OH oxidation is dominated near the fuel nozzle side, and O2 oxidation is dominant downstream. With the substitution of CO2 for N2, the chemical effect of CO2 reduces the flame temperature and inhibits the formation mechanism and oxidation mechanism of soot to some extent. This in turn leaded to a reduction in the amount of soot produced.

Reaction characteristics of Al–Mg alloy fuels with heterogeneous oxidation shell structures

Al–Mg alloy fuels are the most widely used Al-based alloy fuel in energetic material systems owing to their low ignition temperature and fast reaction. However, their surface oxide layer structure and oxidation, ignition, and combustion mechanisms differ from those of single-metal fuels. Furthermore, insufficient information has been reported on Al–Mg alloy fuels. In this study, Al–Mg alloy fuels were formed by introducing Mg into Al via centrifugal atomization. The microstructure and thermal reaction characteristics of the Al–Mg alloy fuel were evaluated. The ignition and combustion characteristics of the Al–Mg alloy fuels were monitored via single-particle ignition. When the Mg content was increased from 5 % to 40 %, a typical core–shell structure formed, the oxide shell thickness increased from 4.50 to 6.41 nm, and the content of the internal alloy compounds gradually increased. The surfaces of the Al–Mg alloy fuel particles with different Mg contents exhibited heterogeneous oxidation shells. Compared to Al powder, the Al–Mg alloy fuel exhibited better melting and oxidation peak temperatures and higher oxidation weight gain. As the Mg content was increased, the combustion of the Al–Mg alloy fuel intensified with more severe microexplosions and a shorter combustion time. The microexplosion of the Al–Mg alloy fuel was elucidated by theoretical calculations, and its combustion mechanism was proposed. The detailed description of the oxide layer structure, oxidation, and combustion of the Al–Mg alloy fuel provides a reliable explanation of its energy release mechanism in energetic material systems.

Research on the Explosion Reaction Mechanism of Volatile Gases from Coal Dust Pyrolysis

ABSTRACT It is imperative to have an in-depth understanding of the coal dust explosion reaction mechanism to control and prevent coal explosions in the coal mining industry and promote the safe and efficient utilization of coal resources. The volatile gases are the primary components involved in coal dust explosion reactions. Therefore, studying the explosion reaction mechanism of volatile gases in coal dust is of great significance for revealing the process of coal dust explosion. This study conducted a thermogravimetric mass spectrometry (TG-MS) experiment to analyze the mass loss characteristics and volatile gas components during coal dust pyrolysis. Experimental results showed that the pyrolysis process of coal dust is mainly divided into three stages. The main components of volatile gases escaping from coal dust pyrolysis are CO, CH4, CO2, and H2O. Then, the Chemkin-Pro numerical simulation method was also introduced to analyze the mixture explosion reaction process of coal dust pyrolysis volatile gas. The sensitivity analysis and the rates of production analysis (ROP) of reactants, products, and intermediate products during the volatile gas explosion reaction were conducted. Furthermore, 14 components and 27 key elementary reactions involved in the reaction process were simplified and extracted. A simplified reaction pathway for the mixture explosion of coal dust pyrolysis volatile gas was constructed. This study introduces a novel approach to investigate the mechanism of homogeneous combustion of volatile gases in coal dust explosion reactions.

Investigation on Accelerated Initiation of Oblique Detonation Wave Induced by Laser-Heating Hot-Spot

A reliable initiation of oblique detonation is critical in oblique detonation engines, especially for oblique detonation engines under extreme conditions such as a high altitude and low Mach number, which may lead to excessive length of the induction zone and even the phenomenon of extinction. In this paper, surface ignition was applied to the initiation of oblique detonation, and a high-temperature region was set on the wedge to simulate the presence of a hot-spot induced by the laser heating. The two-dimensional multi-component Navier–Stokes equations considering a detailed H2 combustion mechanism are solved, and the oblique detonation wave accelerated by a hot-spot is studied. In this paper, hot-spots in the induction zone on the wedge, are introduced to explore the possibility of hot-spot initiation, providing a potential method for initiation control. Results show that these methods can effectively promote the accelerated initiation of the oblique detonation. Furthermore, the hot-spot temperature, size and position are varied to analyze their effects on the initiation position. Increasing the temperature and size of the hot-spot both can accelerate initiation, but from the perspective of energy consumption, a small hot-spot at a high temperature is preferable for accelerating ODW initiation than a large hot-spot at a low temperature. The initiated position of the oblique detonation is sensitive to the position of the hot-spots; if a 2000 K hotspot is at the beginning of the wedge, then the ODW’s initiation distance will be reduced to about 30% of that without hotspot acceleration.

Importance of Spin Channels from Radical-Radical Reactions in Hydrogen-Oxygen Combustion Mechanisms at High Temperatures.

Radical-radical reactions can generate two channels with high and low spins. In this work, ten radical-radical reactions with different spin channels and four radical-molecule reactions in hydrogen-oxygen combustion were systematically investigated from a theoretical perspective. The potential energy surface (PES) of radical-radical reactions reveals that the high- and low-spin states of the reactant are energetically degenerate and the two channels are energetically feasible. The difference in rate constants between the high- and low-spin channels gradually decreases as the temperature increases. Then, the kinetic parameters of the 14 bimolecular reactions in the hydrogen-oxygen mechanism of the University of California, San Diego (UCSD), were replaced to simulate the ignition delay time and laminar flame speed. The simulation results agree well with the available experimental findings, indicating the necessity of considering both high- and low-spin channels for kinetic simulation.

Research on the Mechanism and Propagation Characteristics of Combustion and Explosion of Natural Gas/Ammonia/Hydrogen Mixed Gas Fuel.

The addition of ammonia and hydrogen into natural gas fuel is an effective method to reduce carbon emissions. This study aims to investigate the effect of adding ammonia and hydrogen on the mechanism of natural gas combustion and emission characteristics. Based on a self-developed mixed gas deflagrate experimental platform, the deflagrate characteristics, emission characteristics, and chemical reaction kinetics mechanism of mixed gas fuels under different composition ratios (natural gas 0-100%, hydrogen 10-85%, and ammonia 0-100%) were studied. The results indicate that the propagation of the deflagration shock wave can be categorized into an initial stage (L < 3 m) and a development stage (L > 3 m) based on the observed trend of shock wave intensity variation with distance. The intensity of the deflagration shock wave for the mixed gases increases monotonically as the hydrogen content ratio rises. In contrast, the impact of the ammonia content ratio on the shock wave intensity exhibits a distinct pattern that varies with changes in the equivalence ratio and hydrogen content ratio. In terms of carbon emissions per unit of heat value produced by the fuel, adding hydrogen to natural gas proves to be more effective at reducing carbon emissions than adding ammonia. When the ammonia content ratio is 50% and the hydrogen content ratio is 40%, the combustion performance of the mixed gas fuel is similar to that of natural gas, but its carbon emissions are lower than 30% of natural gas, making it a new type of mixed fuel with potential application value; the interaction between reflected pressure waves and flames is the main reason for the fluctuation of deflagrate shock wave pressure; ammonia lowers the temperature of the reaction system by reducing the concentration of OH radicals.

Comparative study on oxidation reaction characteristics of different forms of hydroxyl‑containing coal molecules

Hydroxyl groups in coal contain a variety of forms. It is very important to study the reaction characteristics of different forms of hydroxyl‑containing coal molecules for revealing the mechanism of coal spontaneous combustion and the development of inhibitor. Therefore, this study focuses on the influence and reaction mechanism of the molecular oxidation reaction stage of different forms of hydroxyl‑containing coal by molecular dynamics, quantum chemistry and FTIR. The results show that there are two paths in the reaction of different hydroxyl structure: dehydrogenation and hydroxyl addition. The consumption rate of polyhydroxyl coal molecules (88 %) is higher than that of monohydroxyl (18 %), and the consumption rate of 2-methylphenol (58 %) is higher than that of other positions. The reaction of monohydroxyl coal is mainly influenced by aliphatic hydrocarbon, and the reaction of polyhydroxyl coal is mainly influenced by hydroxyl group. Quantum chemical calculation shows that the reactivity difference of different forms of hydroxy‑containing coal molecules is due to the active sites. Furthermore, the free energy barrier of hydroxyl addition reaction is 73–89 KJ /mol and the heat release is 52–56 KJ /mol, which can increase the trend of benzene ring-opening reaction.

The premixed flame structure and combustion mechanism of clean hydrogen mixed with multi-component natural gas

Hydrogen is widely taken for the most potential clean energy for the moment. Currently, pipeline transport of natural gas mixed with hydrogen is one of the primary approaches of hydrogen transportation. However, compared to pure natural gas (CH4), the explosion and combustion of natural gas mixed with hydrogen may lead to more severe consequences, and its reliability needs to be considered. Existing research of combustion and explosion using methane instead of natural gas have yet to be considered for application to real multi-component natural gas. To address this issue, real multi-component natural gas is configured, and the premixed flame and combustion characterization parameters of natural gas/H2/air are obtained through experiment. The chemical reaction kinetics of natural gas/H2/air mixtures are analyzed using Chemkin Pro software. These results prove that the laminar burning (LB) velocity varies between 0.33 m/s and 2.34 m/s by adding H2. The primitive reactions R1 (H2 + OH → H + H2O) and R3 (H + O2 → O + OH) predominantly contribute to enhancing the LB velocity. The Markstein lengths rang from −0.19 mm to −0.049 mm, most lewis numbers are less than 1, the flame thicknesses and critical destabilization radii are reduced. Additionally, hydrodynamic instability and thermal-diffusion instability are strengthened by adding the hydrogen. As for smaller hydrogen content, the average size of flame cell from about 8 mm program first rises and then falls cyclic fluctuations, fluctuation amplitude gradually reduces, fluctuation frequency accelerates. In larger hydrogen content, this fluctuation amplitude is reduced and the average size of flame cell decreases. In addition, H2 enhances the explosive strength of natural gas. Finally, methane instead of natural gas may exaggerate the velocity of laminar burning and exaggerate or weaken the ignition time delay of natural gas with different hydrogen contents. The current research might provide crucial information for the safe transport of hydrogen mixed with natural gas.

Investigation of swirler configuration impacts on combustion dynamics and NOx emissions of NH3/air premixed flames with large eddy simulation method

Ammonia, as a renewable energy with broad future application prospects, can alleviate its deficiencies in combustion stability as well as NOx emission by swirl premixed combustion technology. To investigate the impacts of swirler configuration parameters on ammonia premixed combustion, vanes numbers, vanes angles, and inner/outer diameter ratios of the swirler are varied. The combustion characteristics and NOx emissions in the combustion chamber are analyzed using the ammonia combustion mechanism model proposed by Stagni, which is done by large eddy simulation and Flamelet generated manifold combustion model. The results indicate that a stronger inner recirculation and lower NO2/N2O emissions were obtained when the number of vanes is 10. Increasing the vanes angles has several benefits, including expanding the flame's main combustion region, enhancing the heat release rate and improving turbulence in the flow field. The highest combustion efficiency and the lowest NO emissions are achieved at a vanes angle of 35°. Additionally, a moderate inner/outer diameter ratio of 0.447 can ensure appropriate inner and outer circulation intensity and NOx emissions. Based on the investigation results, the references for swirler parameters design in premixed ammonia combustion are provided.

Comparison of combustion and interaction mechanisms of mixed working fluids R152a and R1270: A theoretical and experimental study

In the background of global efforts to reduce carbon emissions, mixed working fluids could mitigate flammability concerns of low global warming potential (GWP) working fluids for organic Rankine cycles (ORCs) and compression refrigeration cycles. In this study, the combustion and interaction mechanisms of R152a/R1216 and R1270/R1216 were investigated. Density functional theory (DFT) and ReaxFF molecular dynamics (MD) methods were employed to analyze the combustion processes of the two binary working fluids and the formation pathways of the toxic substance HF. Additionally, the influence of R1216 on the combustion of R152a and R1270 was evaluated and compared at different reaction temperatures and component ratios. The results showed that, R1216 did not inhibit but rather promoted the consumption of R152a and R1270. Corresponding experiments demonstrate that the combustion of R152a and R1270 becomes more complete and occurs more quickly after the addition of low proportions of R1216. Subsequently, the flammability limits of the two binary working fluids were determined through experiments at different ambient temperatures. The experimental results indicated that the rise in ambient temperature expands the flammability limit ranges of both binary working fluids, and the higher the proportion of R1216, the more sensitive the flammability is to changes in ambient temperature.

Effect of oxy-fuel combustion with different O2/CO2 fractions on the pulverized coal combustion mechanism and heat transfer characteristics in rotary kilns: A numerical simulation study

Oxy-fuel combustion combined with carbon capture and storage is the most effective and direct technology to achieve carbon neutrality in cement industry. In this work, numerical simulation was employed to investigate the effects of air combustion and oxy-fuel combustion with different O2/CO2 fractions on the airflow field, temperature field, pulverized coal combustion mechanism, heat transfer characteristics and NOx distribution in rotary kiln. The results show that the airflow field under different conditions has no significant change. When transitioning from the air condition to the oxy-fuel condition, the ignition point of pulverized coal extends backward by approximately 0.2 m. The maximum temperature decreases from 2306 K to 2052 K, and the temperature becomes more uniform. As the oxygen concentration in the primary air increases, both the maximum and average temperatures gradually rise, and the flame length shortens from 25.4 m to 24.16 m. In the rotary kiln, the locations of char oxidation and gasification reactions differ, but these reaction locations remain consistent under different conditions. Under oxy-fuel conditions, the oxidation rate and oxidation proportion of char decrease, while the gasification rate and gasification proportion of char increase, resulting in a shortening of the burnout distance of coal from 34.5 m to 31.3 m. With increasing oxygen concentration in the primary air, the rates of char oxidation and gasification gradually rise, further shortening the burnout distance. The decrease in temperature at the front end of the rotary kiln under oxy-fuel conditions reduces the total heat transfer in the burning zone by 15 %. When the oxygen content of the primary air is 70 %, it ensures stable calcination of clinker. Additionally, under oxy-fuel conditions, the NOx generation is significantly reduced. With the increase of oxygen concentration in the primary air, the NOx concentration at the outlet decreases slightly from 451 ppm to 406 ppm, due to the increase in kiln temperature that favors the reduction of fuel NOx.

Dynamics of the Decomposition of Gas Molecules Containing Sulfur and Nitrogen from Char-S and Char-N Structures in Combustion and Pyrolysis Reactions

ABSTRACT Combustion states of char-S (C14H16O4S) and char-N (C18H19NO3) sub function molecules in a limited number of oxygen environments and pyrolysis states at high temperatures were examined quantum mechanically. In the study, the formation of all gases, with or without carbon, were determined. All the dynamics in which the O2 molecule could be effective in the combustion mechanism and all the elements that could affect the decomposition in the pyrolysis event were determined. The dynamics of the formation and disappearance of the highly stable CO molecule and CH2O (formaldehyde) molecules were shown in detail. It has been shown that the CO molecule is a catalysis that can bond with hydrocarbon groups and decompose them into small hydrocarbon groups at high temperature. In this study, it was shown that high temperature-dependent vibration and rotational energies, CO molecule and H-atom transfers play a role in the decomposition in the pyrolysis system, and the aromatic carbon ring group is the last particle group to decompose. In addition, the formation and dissociation dynamics of sulfoxylic acid, thioformic acid, hydrogen sulfide molecules originating from the Char-S system, as well as the formation conditions of hydrogen cyanide and pyridinyl molecules originating from the Char-N system, were determined. The study also showed that since the N-atom is located in the aromatic carbon ring, it makes the emergence of the nitrous oxide molecule difficult in pyrolysis systems.

Pulse-to-pulse coupling in cylindrical discharges

Several filamentary discharges can be applied to a combustible mixture, which can then ignite. The energy density of this discharge is a vital parameter, as it directly influences the local temperature rise and radical production. The goal of this article is to investigate how a previous discharge affects the energy density of a second discharge. To investigate the pulse-to-pulse coupling of filamentary discharges a one-dimensional numerical model is developed. In the developed model, the compressible Navier–Stokes equations are coupled to a plasma model. The plasma model is used to estimate the local energy density, while the compressible Navier–Stokes equations model the reactive flow. As a first step, skeletal air plasma chemistry is used, which includes fast gas heating, slow gas heating and the rapid generation of radicals. The skeletal plasma chemistry is combined with a detailed hydrogen combustion mechanism. Simulations in both air and hydrogen/air are conducted at several discharge energies and pressures. From the analysis of these results, we conclude that the main mechanism of pulse-to-pulse coupling is the reduction in molar density due to temperature rise.

Effect of sulfur-containing groups on the susceptibility to spontaneous combustion of corrosion products in oil tanks

Sulfur-containing groups (SCG) may be an essential factor influencing the spontaneous combustion of oil tank corrosion products and triggering fire and explosion accidents. The effect of three SCG on the spontaneous combustion susceptibility of model compounds of tank corrosion products (MCTCP) were investigated. The results show that SCG causes the surface of MCTCP to produce cracks and become rough, which adsorbs more oxygen and SCG, enhancing its spontaneous combustion susceptibility. After the SCG addition, the MCTCP thermal susceptibility partial indicator values decreased. The apparent activation energy and the flammable volatile compound release temperature decreased significantly, which increased the spontaneous combustion susceptibility of MCTCP. In addition, SCG also increased the number of exothermic peaks in the self-ignition process of MCTCP. The exothermic peaks partly came from the oxidation of SCG, and the heat generated by the oxidation of SCG increased the spontaneous combustion susceptibility. Therefore, SCG may affect the spontaneous combustion susceptibility through three pathways: changing the microform and structure of MCTCP, thermal susceptibility parameters, and oxidative exothermic properties. The work assists in deepening the theory of the mechanism and influence factors of spontaneous combustion of corrosion products in oil tanks, and provide guidance for the prevention of such accidents.

Numerical simulation of flame propagation characteristics in a strut-equipped supersonic combustor fueled with liquid kerosene

The flame propagation characteristics and multiple influencing factors of the flame width of the strut-equipped supersonic combustor fueled by liquid kerosene were observed to deepen understanding of the combustion characteristics. A series of numerical simulations using a multi-step reaction combustion mechanism were performed under the condition of Tt= 1680K, Pt = 1.64Mpa, and Ma = 2.7. The flame propagation process at the tail of the strut could be divided into three regions by the change of flame width: initial propagation region, contraction region, and re-propagation region. The fitting formulas of flame width in the initial propagation zone and re-propagation zone were obtained. The mechanism of igniter power on flame width was revealed, which broadens the propagation width of the flame by increasing the degree of local thermal choking and the reactivity of particles. The flame propagation processes under different number of struts were also studied. Under the multi-strut injection method, a cross flame zone was generated outside the center flame, and the flame propagation width was increased significantly. The main driving force of flame propagation in these two flame regions was obtained. The results of this paper are beneficial for the future performance optimization of the supersonic combustors using liquid kerosene fuel.