Soot Formation Research Articles

Identification of Main Reaction Path of Soot Formation from Primary Pyrolysis Products in Coal Gasification

Identification of Main Reaction Path of Soot Formation from Primary Pyrolysis Products in Coal Gasification

Direct Observation of Covalently Bound Clusters in Resonantly Stabilized Radical Reactions and Implications for Carbonaceous Particle Growth.

Based on quantum mechanically guided experiments that observed elusive intermediates in the domain of inception that lies between large molecules and soot particles, we provide a new mechanism for the formation of carbonaceous particles from gas-phase molecular precursors. We investigated the clustering behavior of resonantly stabilized radicals (RSRs) and their interactions with unsaturated hydrocarbons through a combination of gas-phase reaction experiments and theoretical calculations. Our research directly observed a sequence of covalently bound clusters (CBCs) as key intermediates in the evolution from small RSRs, such as benzyl (C7H7), indenyl (C9H7), 1-methylnaphthyl (1-C11H9), and 2-methylnaphthyl (2-C11H9), to large polycyclic aromatic hydrocarbons (PAHs) consisting of 28 to 55 carbons. We found that hydrogen abstraction and RSR addition drive the formation and growth of CBCs, leading to progressive H-losses, the generation of large PAHs and PAH radicals, and the formation of white smoke (incipient carbonaceous particles). This mechanism of progressive H-losses from CBCs (PHLCBC) elucidates the crucial relationship among RSRs, CBCs, and PAHs, and this study provides an unprecedentedly seamless path of observed assembly from small RSRs to large nanoparticles. Understanding the PHLCBC mechanism over a wide temperature range may enhance the accuracy of multiscale models of soot formation, guide the synthesis of carbonaceous nanomaterials, and deepen our understanding of the origin and evolution of carbon within our galaxy.

An experimental study on in-cylinder soot formation and flame oscillation of renewable fuel blends in an optical engine

Methanol has been widely recognized as a promising alternative fuel for mitigating greenhouse gas emissions. However, its application in internal combustion engines often necessitates blending with a high-reactivity fuel to address challenges related to ignitability and combustion stability. In this study, a two-color method was employed in a single-cylinder optical engine to investigate the characteristics of soot formation and flame oscillation of methanol blended with a high-reactivity fuel, hydrogenated catalytic biodiesel (HCB), under partially premixed combustion (PPC) modes. The blended fuels include M15 (15% methanol, 60% HCB, and 25% n-octanol) and M25 (25% methanol, 60% HCB, and 25% n-octanol), with pure hydrogenated catalytic biodiesel M0 (100% HCB) serving as the reference fuel. N-octanol was utilized as the co-solvent to enhance the stability of the mixture. The results indicate that, employing double-injection strategies, as the methanol content increases in the blended composition, leading to a postponed peak cylinder pressure and heat release rate during combustion. Thanks to the high-level premixed combustion and higher oxygen content, the increases of alcohol blending significantly reduced in-cylinder soot formation. Double-injection strategies reduced soot production effectively and resulted in a more uniform soot distribution compared to single-injection strategies. In terms of flame oscillation, its amplitude primarily correlates with the rate of cylinder pressure rise, while the methanol content within the blends exerts a minor impact on flame oscillation. Double-injection strategies contributes to a more uniform fuel distribution, ensuring a smoother heat release process and significantly reducing flame oscillation amplitudes compared to single-injection strategies.

Visualization study the cross spray and combustion characteristics of diesel and methanol in a constant volume combustion chamber at cold and flare flash boiling regions

To optimize the performance of diesel/methanol dual fuel engine, fundamental research on the spray and combustion characteristics of diesel/methanol dual direct injection was conducted in a constant volume combustion chamber. The injection pressures were set as at 60 MPa, 80 MPa, 100 MPa, while the ambient pressures were set as 4 MPa and 0.01 MPa, corresponding to cold and flare flash boiling regions, respectively. The results showed that diesel/methanol cross-collision accelerated the droplet interaction, promoting more uniform mixing. Compared to the cold region, the diesel/methanol collision spray had a larger axial and radial diffusion rate and evaporation rate in the flare flash boiling region. In addition, in the flare flash boiling region, the collision length, collision width, and spray projected area of both the liquid and gas phases were significantly greater than those in the cold region. With the increase in injection pressure, the spray obtained more kinetic energy, leading to a more intense collision process and more homogeneous fuel-gas mixing. Besides, a higher injection pressure shortened the mixing time of the fuel-air mixture before collision, resulting in a smaller equivalent ratio, a smaller ignition delay, a larger flame lift-off length, and a lower soot formation.

Design and modeling of a co-flow reactor for turquoise hydrogen production

This work focuses on the design of a reactor for producing clean hydrogen from methane pyrolysis in the form of the so-called “turquoise hydrogen”. In addition to its simple geometry, the fundamental concept and the main novelty of the proposed method rely on using part of the methane to produce the required heat needed for the thermal decomposition of methane (TDM). The reactor configuration for hydrogen production is shown to produce significant advantages in terms of greenhouse gas (GHG) emissions. A reactive flow CFD model incorporating also soot formation mechanism has been first developed and validated with experimental results available in the literature and then used to design and characterize the performances of proposed reactor configuration. 3D CFD simulations have been carried out to predict the behavior of the reactor configuration; a sensitivity analysis is used for clearing the aspect related to key environmental parameters, e.g., the global warming impact (GWI). The real potential of the proposed design resides in the low emissions and high efficiency with which hydrogen is produced at the various operating conditions (very flexible reactor), albeit subject to the presence of carbon by-product. This suggests that this type of methane conversion system could be a good substitute for the most common hydrogen production technologies.

A comparative investigation of the operating performance and emission characteristics of various diesel engines driving the firefighting pump

The investigation of engines with different performances driving the same load-consuming device is necessary for practical applications. In this paper, three diesel engines with varying capacities for driving the same firefighting pump for high-rise residential buildings were studied and compared for their performance, combustion parameters, and emissions by the simulation method. The AVL BOOST software is utilized to establish theoretical combustion models for these engines. The operating balance point of each engine is determined, and the appropriate transmission ratio of the drive train system is proposed to be applied. The results show that the working partial load modes of Model 1 at 91% engine load and 2970 rpm, Model 2 at 74% engine load and 2960 rpm, and Model 3 at 57% engine load and 2490 rpm. The engine works in its higher load mode, producing higher brake specific fuel consumption (BSFC), higher NOx and CO emissions, lower soot formation, and vice versa. The engine operates at its lower load, resulting in decreased BSFC, less NOx and CO emissions, and more soot generation. The results suggest that Model 2 in the present work is the option that can balance the factors of engine power, initial investment cost, fuel consumption economics, and emissions. The findings obtained from this work are the scientific foundations to support the design of the firefighting pump systems when considering comprehensive factors of technical technology, investment cost, and environmental consideration.

Numerical simulation of soot and NO formation in DME/gasoline laminar co-flow diffusion flames

Dimethyl ether (DME) is regarded as a promising alternative fuel to reduce greenhouse gases and soot emission. However, the application of DME in actual engines is difficult because of its low calorific value and viscosity. DME is commonly utilized as a supplementary component in traditional fuels to enhance their combustion efficiency and emission performance. This study investigated the effect of DME blending on the soot and NO formation in laminar diffusion gasoline flames. The results showed that the peak soot volume fraction (SVF) reduced by 12.3 %, while the peak temperature increased by 19.2 K and the peak concentration of NO increased by 18.2 % when the blending ratio of DME increased from 0 % to 15 %. The primary reason for the reduction in the soot inception rate was the decrease in benzo(ghi)fluoranthene (BGHIF) concentration. The formation of BGHIF was controlled by the C6H5CH3 → A1 → A1-→A1C2H → A2R5 → A2 → A2-→BGHIF pathways. The decrease of initial soot particles led to a reduction in Hydrogen Abstraction Carbon Addition (HACA) surface growth rate. The increase in A4 concentration was due to the increase in the concentration of C4H2 in the reaction A2R5 + C4H2 = A4. Therefore, more benzo[a]pyrene (BAPYR) was formed through A4 + C4H2 = BAPYR, promoted the process of soot condensation. The increase in OH concentration promoted the oxidation of OH, and the decrease in soot inhibited the oxidation of O2. The majority of NO was primarily produced through the NO thermal pathway in the DME/gasoline flame, and N + OH = NO + H was the main reaction to form NO. The increase of O, H and OH radicals caused the increase in NO concentration.

Planar laser-induced incandescence for the study of soot production in a multi-sector RQL Jet A combustor

Understanding the production of non-volatile particulate matter (nvPM), which is composed primarily of soot, is critical not only for reducing emissions but also for improving engine performance. While there has been significant prior work studying the fundamentals of soot formation, there is significantly less work that investigates soot formation with realistic aeroengine geometries, injectors, and fuels in high pressure conditions. In this work, soot production in a three-sector rich-quench-lean (RQL) aeroengine combustor is studied with Jet A fuel. Global equivalence ratios ranging of 0.10 to 0.20 and pressures ranging from 2.7 to 6.9 bar absolute (40 to 100 psia) are tested. In order to characterize in-situ soot production near the fuel injectors, two-dimensional laser-induced incandescence is utilized to estimate single-shot and average soot volume fractions. Time-resolved laser-induced incandescence is then used to create single camera and single laser-shot incandescence decay time images in order to infer how soot particle sizes evolve. Results show a significant increase in soot production at higher global equivalence ratios and higher pressures. Incandescence decay times, however, do not change significantly over the same range of conditions. These measurements can not only help understand soot distributions in practical RQL systems but also help improve future aeroengine combustor designs.

Conversion of boiler houses to alternative fuel

   THE PURPOSE. To justify the need to transfer boiler houses from fuel oil to furnace domestic fuel.   METHODS. Comparative studies of the main indicators of the quality of fuel oil and domestic heating oil (DHO) (heat of combustion, kinematic viscosity, flash point, pour point, ash content, humidity, sulfur content) were carried out. The environmental parameters of pollutants formed during the combustion of fuel oil and domestic stove fuel are calculated and compared with the values regulated by the EkoNiP 17.01.06-001-2017 "Environmental protection and nature management. Requirements of environmental safety" and TCU 17.02-XX-2019 "Environmental protection and nature management".   RESULTS. As a result of comparative studies of the main indicators of the quality of fuel oil and furnace household fuel (PBT), it was shown that combustion in PBT boilers in comparison with fuel oil is preferable in terms of environmental consequences in terms of emissions into the atmosphere. As a result of the comparative analysis, it was found that during the transition from fuel oil to furnace household fuel, compliance with the basic environmental standards regulated by these regulatory documents is ensured by reducing by 70 times the amount of sulfur dioxide released into the atmospheric air during 10 days of burning furnace household fuel, as well as reducing the concentration of this type of emission by 72.5 times. When switching from fuel oil to furnace household fuel, pollution and equipment wear are also reduced due to the ash content index for furnace household fuel being 7 times lower than that of fuel oil, as well as a 2-fold reduction in the formation of soot and 70-fold reduction in sulfur dioxide during ten-day use of a new reserve type of fuel.   CONCLUSION. Thus, as a result of experimental and calculated studies, it was shown that combustion in DHO boilers in comparison with fuel oil is preferable in terms of environmental consequences in terms of emissions into the atmosphere, reducing corrosion, stopping boilers for repairs, reducing fuel heating costs to facilitate transportation, reducing steam and fuel costs. When switching from fuel oil to furnace household fuel, pollution and equipment wear are also reduced due to the ash content index for furnace household fuel that is 7 times lower than that of fuel oil, as well as a 2-fold reduction in the formation of soot and 70-fold reduction in sulfur dioxide during ten-day use of a new reserve type of fuel.

Effects of pressure on soot formation in laminar coflow kerosene diffusion flames at pressures between 1 and 20 atm

Effects of pressure on soot formation in laminar coflow kerosene diffusion flames at pressures between 1 and 20 atm

Reaction path identification and validation from molecular dynamics simulations of hydrocarbon pyrolysis

AbstractCreation of complex chemical mechanisms for hydrocarbon pyrolysis and combustion is challenging due to the large number of species and reactions involved. Reactive molecular dynamics (RMD) enables the simulation of thousands of reactions and the discovery of previously unknown components of the reaction network. However, due to the inherent imprecision of reactive force fields, it is necessary to verify RMD‐obtained reaction paths using more accurate methods such as Density Functional Theory (DFT). We demonstrate a method for identification and confirmation of reaction pathways from RMD that supplement an established mechanism, using the example of benzene formation from n‐heptane and iso‐octane pyrolysis. We establish a validation workflow to extract reaction geometries from RMD and optimize transition states using the Nudged‐Elastic‐Band method on semi‐empirical and quantum mechanical levels of theory. Our findings demonstrate that the widely recognized ReaxFF parameterization, CHO2016, can identify known pathways from a established soot formation mechanism while also indicating new ones. We also show that CHO2016 underestimates hydrogen migration barriers by up to as compared to DFT and can lower activation barriers significantly for spin‐forbidden reactions. This highlights the necessity for validation or potentially even reparametrization of CHO2016.

Numerical study on the temperature dependence of soot formation in acetylene pyrolysis blended with methane, formaldehyde, methanol, and dimethyl ether

Abstract This paper addresses the combined effects of varying C/H and C/O ratios as well as of the molecular structure of the fuels selected on the normalized soot volume fraction f V. For the simulations, an already existing and validated reaction mechanism for the pyrolysis of C2H2 in argon, Aghsaee et al. (Combust. Flame 2014, 161, 2263–2269), was used in the current work. It was extended with PAH reactions from coronene (C24H12) up to ovalene (C32H14), whereas general principles for the rapid build-up of large PAHs were presented. Soot formation was modeled according to Appel et al. (Combust. Flame 2000, 121, 122–136) by applying the method of moments. A validation of the extended reaction model was carried out for shock-wave-induced O2/C2H2 mixtures from literature. In the following, the influence of blends of methane (CH4), formaldehyde (CH2O), methanol (CH3OH), and dimethyl ether (CH3)2O on soot formation during C2H2 pyrolysis diluted in Ar was studied. Special emphasis was laid on the inception chemistry of soot formation. The role of intermediates, such as the propargyl radical (C3H3), leading towards benzene and polyaromatic hydrocarbon (PAH) formation and their interplay with hydrogen molecules (H2) to H atoms (H) ratio was examined. All blends increased the ratio of the concentrations of H2 and H leading thus to reduced soot inception and soot formation. However, soot suppressing effects were overrun by supporting ones when the additives provided suitable molecular groups, such as methyl radicals (CH3), in sufficient high concentrations for early aromatic ring formation. Thus, a prominent synergistic effect on soot formation was found for the CH4/C2H2 mixture only. Besides, species able to mirror characteristics of the soot formation process, such as the peak value of the normalized soot volume fraction, are presented. The findings of this work indicate the synergistic effect of H2/H and C/O ratios as well as of methyl radicals on the PAHs’ production of appropriate size able to initiate soot inception process in an aliphatic fuel.

STUDY OF CATALYSTS BASED ON MESOPOROUS ALUMINOSILICATE IN THE DEAROMATIZATION PROCESS OF A MODEL MIXTURE: PHYSICO-CHEMICAL CHARACTERISTICS AND CATALYTIC ACTIVITY

The limitation on the content of aromatic hydrocarbons and sulfur is associated with environmental requirements according to Euro-5 standards. Upon combustion, these substances release highly toxic compounds into the atmosphere, adversely affecting human health and the surrounding environment. Additionally, a high concentration of aromatic hydrocarbons in diesel fuel significantly degrades its quality, leading to soot formation and reducing its cetane number. According to Euro-5 standards, the content of polycyclic aromatic hydrocarbons and sulfur compounds should not exceed 8% and 10 mg/kg, respectively. To address the challenge of producing high-quality diesel fuels, the hydrotreatment process is employed in the presence of heterogeneous catalysts.The article presents the synthesis of mesoporous aluminosilicates and bifunctional catalysts based on them to study the activity of the hydrotreatment process for a model mixture. The obtained samples were investigated using various physico-chemical methods such as SEM, low-temperature nitrogen adsorption/desorption, XRD, and FT-IR. It was established that the Ni/MAS-H-bentonite and Mo/MAS-H-bentonite catalysts exhibit high activity and selectivity in the hydrotreatment process under optimal conditions (240°C, 3 MPa, and 0.5 h-1).

Effect of horizontal insertion of metal wire mesh into the flame on the formation and suppression of soot in acetylene diffusion flame

A simple and efficient strategy to suppress soot from acetylene diffusion flames is reported for the first time. Horizontally insertion of metal wire mesh into the acetylene diffusion flame is found to greatly suppress the soot emission. The effects of experimental parameters such as acetylene flow rate, wire mesh height above nozzle (WHAN), material of wire mesh, mesh number, and inner diameter of the burner nozzle on soot suppression in acetylene diffusion flames are investigated. In addition, the collected soot samples are characterized by TEM, HRTEM, XRD, BET and Raman. The soot suppression efficiency can reach 100 % by horizontal insertion of the metal wire mesh in the acetylene diffusion flame. The WHAN has a great influence on the effect of soot suppression. In the first 210 s of horizontally inserting the metal wire mesh into the flame, the total mass of collected soot first decreases and then increases with the increase of WHAN. The minimum total mass of soot is achieved when the normalized WHAN (obtained by dividing the wire mesh height above nozzle by flame height without insertion of the wire mesh) is at 0.1. This position corresponds to the soot particle inception zone of the acetylene diffusion flame. The flame is divided into two parts when the metal wire mesh is horizontally inserted into the flame. The temperature of the flame below the metal wire mesh decreases from 1770 K to 1480 K. The temperature of the flame above the metal wire mesh increases from 1590 K to 1780 K. The soot collected on the metal wire mesh grows into a volcano-shaped carbon (VSC) structure. The results of the schlieren imaging experiments show that this structure can promote the mixing of air and fuel in the lower region of the flame thereby suppressing the formation of soot particles. The soot analysis shows that the horizontal insertion of metal wire mesh into the flame leads to high amorphous feature and low degree of structural order of the soot, which means that the oxidation reactivity of the soot increases.

Exploring electric field forces and polarization influence on combustion in Fe-additive fuel droplets

The application of electrical techniques such as electric field, polarization, and ionization in the field of combustion makes many positive developments possible. The electric field effect offers significant advantages in controlling flame stability and reducing soot formation during the combustion of fuels. Also, the conditioning effect can improve particle oxidation during combustion for hydrocarbon fuels containing metal particle inclusions with high calorific value. This study focuses on investigating the combustion and atomization behavior of Fe additive diesel fuel droplets at electric field strengths of E = 5 V/m, E = 6.7 V/m, and E = 10 V/m and in positive (↑) and negative (↓) electric field directions. The experiments were carried out by igniting a fuel droplet suspended on a ceramic wire with an arc at the center of the electric field between two conductive plates in a combustion chamber with optical apertures. The combustion processes were recorded with an optical system consisting of a high-speed camera and a thermal camera. Combustion and atomization behavior were characterized by sequential flame and droplet atomization images, respectively. The droplet shape change and flame behavior results were comparatively evaluated according to the d2-law. Ignition delay and extinction times were determined by processing threshold technique and maximum flame temperatures were determined by processing thermal camera images. The results showed that increasing the electric field intensity in the negative electric field direction resulted in improved soot oxidation, and Fe particles burnt efficiently. Ignition delay times showed a decreasing trend with an electric field effect and an increasing trend with the addition of Fe particles. The highest maximum flame temperature and lowest extinction time were recorded as 785 K and ∼ 578.34 ms for Diesel/Fe/100(↓) fuel droplet, respectively and Fe particles did not exhibit microexplosion phenomena at E = 10 V/m. In this study, it has been shown that an effective oxidation can be achieved for Fe particles by increasing the mobility of ionized species in the flame zone under the effect of electric field and a homogeneous thermal field can be created in the flame zone even in fuels with particle addition at increasing electric field intensities.

A combined combustion and conjugate heat transfer analysis of a hybrid draft biomass cookstove

A cookstove comprises both fluid and solid regions, with combustion gases representing the fluid domain and the combustion chamber wall and insulation forming the solid regions. These solid regions are made of different materials and make significant contributions to stove performance. So far, most studies conducted on biomass stoves have only analysed the fluid domain, neglecting solid regions. The current study integrates combustion and conjugate heat transfer analysis, encompassing both fluid and solid domains, to investigate the fluid flow and heat transfer behaviour of a hybrid draft biomass cookstove (HDBC) using CFD. This analysis aims to gain insights into the impact of stove materials on its performance. The study analysed six cases of HDBC, testing different combinations of materials: two for the combustion chamber (ceramic-cement and stainless-steel) and three for insulation (ceramic wool, perlite, and vermiculite). The combustion of biomass and the formation of soot are modelled using reaction kinetics and a one-step soot model, respectively. The CFD findings for thermal efficiency, CO, and PM2.5 emissions derived using combustion and soot model demonstrated closed alignment with the experimental result with variations of 3%, 19%, and 23%, respectively. It was observed that stoves with stainless-steel combustion chamber material exhibit better thermal and emission performance compared to ceramic-cement stoves, with perlite taking the edge over other insulation materials. The success of these materials is attributed to their superior thermophysical properties, which play a significant role in material selection.

Numerical Study of Premixed PODE3-4/CH4 Flames at Engine-Relevant Conditions

Polyoxymethylene dimethyl ether (PODEn, n ≥ 1) is a promising alternative fuel to diesel with higher reactivity and low soot formation tendency. In this study, PODE3-4 is used as a pilot ignition fuel for methane (CH4) and the combustion characteristics of PODE3-4/CH4 mixtures are investigated numerically using an updated PODE3-4 mechanism. The ignition delay time (IDT) and laminar burning velocity (LBV) of PODE3-4/CH4 blends were calculated at high temperature and high pressure relevant to engine conditions. It is discovered that addition of a small amount of PODE3-4 has a dramatic promotive effect on IDT and LBV of CH4, whereas such a promoting effect decays at higher PODE3-4 addition. Kinetic analysis was performed to gain more insight into the reaction process of PODE3-4/CH4 mixtures at different conditions. In general, the promoting effect originates from the high reactivity of PODE3-4 at low temperatures and it is further confirmed in simulations using a perfectly stirred reactor (PSR) model. The addition of PODE3-4 significantly extends the extinction limit of CH4 from a residence time of ~0.5 ms to that of ~0.08 ms, indicating that the flame stability is enhanced as well by PODE3-4 addition. It is also found that NO formation is reduced in lean or rich flames; moreover, NO formation is inhibited by too short a residence time.

Experimental and numerical studies of the evaporation and combustion characteristics of large-angle impinging sprays

To achieve a large fuel injection mass per cycle, using one injector will need a large nozzle, which may lead to combustion deterioration in high power density (HPD) engines. Therefore, two-injector method was adopted and then impinging sprays by two injectors were developed to promote the air/fuel mixing and combustion performance. This study investigated the spray, evaporation, ignition and soot emission characteristics of twin injectors at different impinging angles (90°, 120°, 150°, and 180°) using various high-speed imaging techniques in a constant volume chamber. Further, CFD simulations were performed to analyze the impinging sprays under HPD condition. Innovatively, a kinetic energy loss model for impinging sprays was proposed to quantify the effect of spray impingement. The results showed that the turbulent kinetic energy increased with the impinging angle, and the kinetic energy loss at any angle could be predicted by the kinetic energy loss of 180° impinging spray. The kinetic energy loss model better characterized the spray impingement process, and then more accurately predicted the atomization quality and mixing capacity compared with spray volume. Spray impingement changed fuel and soot distributions, the peak soot mass decreased with the impinging angle, which was reduced by 36.8 %, 39.8 %, 44.4 % and 45.9 % at 90 ∼ 180° impinging sprays, respectively, comparing to the single spray. These findings recommended that using a large impinging spray angle in real HPD engines can promote spray atomization and reduce soot formation.

Radiating biofuel-blended turbulent nonpremixed hydrogen flames on a coaxial spray burner

The low radiant intensity and luminosity of hydrogen flames can be enhanced by the addition of a small portion of sooting biofuels. To achieve higher effectiveness, the impact of blending turbulent nonpremixed hydrogen flames with liquid biofuels, by gas-assist atomisation, is investigated and compared with the introduction methods of prevapourisation and ultrasonic spray. The flame appearance, luminosity, radiant fraction, centreline temperature, and the near-field spray characteristics of four biofuel surrogates (eucalyptol, D-limonene, guaiacol, and anisole) blended into hydrogen flames are measured experimentally. Radiating biofuel/hydrogen flames are achieved on a coaxial needle spray burner by the addition of 0.1–0.3 mol% biofuel surrogates. Compared with the unblended hydrogen flame, the luminosity and radiant fraction are enhanced by 30%–500% and 2%–15%, respectively, with the addition of biofuel surrogates. The results show that adding the biofuel surrogates by gas-assist atomisation is more effective than prevapourisation and ultrasonic atomisation in luminosity and radiant fraction enhancement. It is found that the local fuel-rich conditions, which are beneficial for soot formation, are further facilitated by the larger droplets and spray objects generated by gas-assist atomisation. Of the additives tested, anisole is the most effective for luminosity and radiant fraction enhancement of a hydrogen flame while exhibiting the largest flame temperature drop due to the enthalpy of vapourisation and the radiative loss from the promoted soot formation. The viscosity and surface tension greatly influence the spray characteristics which in turn impacts the flame characteristics. Guaiacol, the representative of lignin, appears to have the lowest effectiveness in radiant fraction enhancement due to the presence of a hydroxy group, a higher bond dissociation enthalpy, and a coarser spray ascribed to higher viscosity and surface tension.

Insights into the pyrolytic coking process of RP-3 fuel from ReaxFF molecular dynamics

Active cooling technology serves as one of the promising and effective methods for addressing the thermal protection strategy for hypersonic aircraft. While the coke generated through pyrolysis, dehydrogenation and coking reactions of fuel will reduce the heat transfer efficiency, even clog the heat exchange channel. In this work, three-component RP-3 aviation fuel was adopted as model compounds to investigate the cracking coking reaction mechanism and explore the method of inhibiting coking. It is found that the three-component RP-3 molecules generate an intermediate system dominated by C2 products through bond breaking, reforming and bimolecular reactions (mainly hydrogen abstraction reactions) under supercritical state, in which the ·H radicals, as represented radicals, play a crucial role in the opening of benzene rings. The coking process is analyzed in details furtherly, and detailed soot formation mechanisms are revealed. Additionally, a suitable “core-shell structure” model is proposed to describe the coke formation process. Meanwhile, it is found that the addition of a small number of addition agents can effectively inhibit the formation of coke and thus prolong the residence time of fuel molecules in the heat transfer channel for the coking process mainly consisted of addition reaction. The study attempts to provide a theoretical basis for the high-temperature pyrolytic coking mechanism of endothermic hydrocarbon fuel, as well as the significance to understanding the inhibition of coke formation.