Combustion and FlamePub Date : 2025-02-16DOI: 10.1016/j.combustflame.2025.114037
Xin-xing Zeng , Si-jia Yu , Jun Wang , Jian Wang , Yu-qin Gan , Xian-feng Wei , Jie Chen , Xing-quan Zhang
{"title":"Synergy BiF3 and Bi2O3 to enhance the ignition and combustion performance of boron","authors":"Xin-xing Zeng , Si-jia Yu , Jun Wang , Jian Wang , Yu-qin Gan , Xian-feng Wei , Jie Chen , Xing-quan Zhang","doi":"10.1016/j.combustflame.2025.114037","DOIUrl":"10.1016/j.combustflame.2025.114037","url":null,"abstract":"<div><div>Boron (B), a frequently utilized metalloid fuel, has been garnering growing attention due to its elevated calorific value. However, the inert oxide layer (B<sub>2</sub>O<sub>3</sub>) on the surface of B powder obstructs the transfer of oxygen, resulting low combustion efficiency and long ignition delay time. In this study, a range of binary oxidizers BiF<sub>3</sub>-Bi<sub>2</sub>O<sub>3</sub> is developed to enhance the ignition and combustion performance of B by leveraging the synergistic effect of the shell-breaking effect of BiF<sub>3</sub> and the rapid reaction kinetics of Bi<sub>2</sub>O<sub>3</sub>. A comprehensive investigation is conducted on the influence of the BiF<sub>3</sub>/Bi<sub>2</sub>O<sub>3</sub> ratio on thermal reaction, ignition delay time, burning rate, and pressure output. The TG-DSC data indicate that the B-BiF<sub>3</sub> reaction exhibits superior gas production capability, while the B-Bi<sub>2</sub>O<sub>3</sub> reaction offers greater advantages in terms of heat release. Furthermore, the combination of binary oxidizers (10 wt.%-20 wt.% BiF<sub>3</sub>) is more efficient in promoting the ignition and combustion of B than a single metal oxidizer. The B-BiF<sub>3</sub>-Bi<sub>2</sub>O<sub>3</sub> composite materials exhibit a remarkably high burning rate of 14.81 m/s and a rapid pressurization rate of 1622.45 kPa/s. The enhanced ignition and combustion performance of B-BiF<sub>3</sub>-Bi<sub>2</sub>O<sub>3</sub> composite materials arises from the synergistic effect between the reactions of B-BiF<sub>3</sub> and B-Bi<sub>2</sub>O<sub>3</sub>. This study illustrates that the combination of BiF<sub>3</sub> and Bi<sub>2</sub>O<sub>3</sub>, two types of oxidizers, is an effective method to improve the combustion efficiency of boron.</div></div>","PeriodicalId":280,"journal":{"name":"Combustion and Flame","volume":"275 ","pages":"Article 114037"},"PeriodicalIF":5.8,"publicationDate":"2025-02-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143421778","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Combustion and FlamePub Date : 2025-02-16DOI: 10.1016/j.combustflame.2025.114010
Simon M. Heinzmann , Harish S. Gopalakrishnan , Francesco Gant , Mirko R. Bothien
{"title":"Development and validation of a framework to predict the linear stability of transverse thermoacoustic modes of a reheat combustor","authors":"Simon M. Heinzmann , Harish S. Gopalakrishnan , Francesco Gant , Mirko R. Bothien","doi":"10.1016/j.combustflame.2025.114010","DOIUrl":"10.1016/j.combustflame.2025.114010","url":null,"abstract":"<div><div>To achieve fully carbon-neutral, fuel-flexible and on-demand grid power delivery, gas turbines featuring constant pressure sequential combustion architecture show great potential. A sequential combustor is comprised of two axially-staged combustion chambers with the first stage typically being a swirl-stabilised propagating flame. Post first stage combustion, the exhaust stream is first diluted with air and later enriched with additional fuel in the second stage resulting in a vitiated product mixture at high temperatures leading to auto-ignition. Thermoacoustically-stable combustion stages are critical to ensure low emissions, high reliability and ensure mechanical integrity. The second stage firing under auto-ignition conditions can be subject to transversal instabilities. This article presents a finite element coupled method to model the thermoacoustic behaviour of a second stage reheat flame in an efficient, cost-effective approach. To do so, prior techniques to model the response of autoignition-stabilised flames to longitudinal acoustic perturbations is leveraged to quantify the auto-ignition flame’s heat release rate response to transverse acoustic waves. Subsequently, the framework is used to compute the stability of transverse eigenmodes for an atmospheric reheat combustor. Validation is performed by comparison to experimentally obtained pressure sensor measurements and chemiluminescence imaging of the flame. It is observed that the framework can correctly predict the combustor’s unstable first transverse mode and also capture the dynamic flame response qualitatively. Consequently, the framework presented in this work can be leveraged to get reliable and time-efficient stability estimates of the transverse thermoacoustic modes in experimental reheat burners.</div></div>","PeriodicalId":280,"journal":{"name":"Combustion and Flame","volume":"275 ","pages":"Article 114010"},"PeriodicalIF":5.8,"publicationDate":"2025-02-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143421777","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Combustion and FlamePub Date : 2025-02-16DOI: 10.1016/j.combustflame.2025.114033
Yinjun Chen , Siyu Cheng , Longfei Li , Jiaming Li , Wenlong Li , Frederick Nii Ofei Bruce , Yiheng Tong , Wei Lin , Fang Wang , Yang Li
{"title":"Ab initio kinetics for H-atom abstraction from nitroethane","authors":"Yinjun Chen , Siyu Cheng , Longfei Li , Jiaming Li , Wenlong Li , Frederick Nii Ofei Bruce , Yiheng Tong , Wei Lin , Fang Wang , Yang Li","doi":"10.1016/j.combustflame.2025.114033","DOIUrl":"10.1016/j.combustflame.2025.114033","url":null,"abstract":"<div><div>Nitroethane (NTH) is nitro-containing energetic fuel for detonation engine. The study of the kinetic mechanism of nitroethane combustion is helpful for the development of models of nitrogen-containing energetic materials and provides theoretical support for CFD simulation of detonation engines. H-atom abstraction reactions play a crucial role as chain initiation processes in the detailed chemical kinetic modeling of NTH combustion. Therefore, high-level quantum chemical calculations were performed to determine the rate coefficients for eighteen abstraction reactions, as well as the thermodynamic properties of the species involved. M06–2X/6–311++G(d, p) level of theory was employed for geometry optimization, vibrational frequency calculation, Intrinsic Reaction Coordinate (IRC) analysis, and dihedral angle scans. The QCISD(T)/cc-pVXZ (X=D and T) MP2/cc-pVXZ (X=D, T and Q) and CCSD(T)/cc-pVXZ (X=T and Q) methods with two complete basis set extrapolations are employed for determining the single-point energy (SPE) for all species. The bond dissociation energies (BDEs) of all C-H, C–C, and C-N bonds in NTH were calculated at QCISD(T)//MP2//M06–2X/6–311++G(d, p) level. Rate constants and thermochemistry were carried out based on transition state theory (TST) and statistic thermodynamic theory using Multiwell software. The Master Equation System Solver (MESS) program suite was employed here to calculate the reaction rate constants for complex-forming reactions for ȮH and O<sub>2</sub> system. The reaction energy barriers and reaction rate constants calculated using two methods—QCISD(T)/cc-pVXZ (with X as D and T) and MP2/cc-pVXZ (with X as D, T, and Q), as well as CCSD(T)/cc-pVXZ (with X as T and Q)—show little difference. All results were then incorporated into the PLUG model, which significantly improved predictions for ignition delay time (IDT) as well as the speciation profile in both premixed flames and flow reactors. Sensitivity and flux analyses were conducted to identify the essential reactions controlling reactivity, revealing that H-atom abstraction by ȮH, Ḣ, CḢ<sub>3</sub>, and O<sub>2</sub> are the critical reactions.</div></div>","PeriodicalId":280,"journal":{"name":"Combustion and Flame","volume":"274 ","pages":"Article 114033"},"PeriodicalIF":5.8,"publicationDate":"2025-02-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143422137","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Combustion and FlamePub Date : 2025-02-16DOI: 10.1016/j.combustflame.2025.114047
Congjie Hong , Yuyang Zhang , Xin Zhang , Wuchuan Sun , Qianqian Li , Zuohua Huang , Janardhanraj Subburaj , Aamir Farooq , Zeimin Tian , Yingwen Yan , Jintao Wang , Yuanhao Deng , Shilin Zhong , Yingjia Zhang
{"title":"Exploring the two-stage ignition of n-butylcyclohexane: A comprehensive experimental and modeling study","authors":"Congjie Hong , Yuyang Zhang , Xin Zhang , Wuchuan Sun , Qianqian Li , Zuohua Huang , Janardhanraj Subburaj , Aamir Farooq , Zeimin Tian , Yingwen Yan , Jintao Wang , Yuanhao Deng , Shilin Zhong , Yingjia Zhang","doi":"10.1016/j.combustflame.2025.114047","DOIUrl":"10.1016/j.combustflame.2025.114047","url":null,"abstract":"<div><div><em>n</em>-Butylcyclohexane (NBCH) serves as a representative surrogate fuel in investigations concerning the combustion characteristics of both jet fuels and sustainable aviation fuels. Understanding its combustion behavior and developing high-fidelity chemical reaction kinetic models are crucial for fuel performance optimization. In <em>this study</em>, a comprehensive investigation of the oxidation kinetics of NBCH under low-temperature conditions was conducted and a novel experimental dataset including both total and first-stage ignition delay times was proposed. A broad range of experimental conditions was investigated, spanning temperatures from 675 - 1300 K and pressures from 5 - 20 atm, under pure oxygen and air conditions, thereby providing valuable data for numerical validation. An updated chemical kinetic model was developed by integrating the comprehensive core mechanism of NUIGMech 1.3 and 30 fuel layer reaction classes. The proposed model corrected errors in the rate coefficients of key reaction classes identified in previous literature and incorporated the latest rate coefficients from theoretical calculations for specific reaction classes, demonstrating superior performance compared to literature models in accurately predicting the first-stage and total ignition delay times under various operating conditions. Additionally, the model performance was assessed through comparisons with various datasets sourced from the literature. The results showed that the updated model provides accurate predictions across a wide range of parameters. The integration of experimental results and kinetic modeling offers deep insights into the combustion processes of <em>n</em>-butylcyclohexane. This comprehensive approach aids in developing more efficient combustion systems and contributes to the broader understanding of fuel behavior under varied operational conditions.</div></div>","PeriodicalId":280,"journal":{"name":"Combustion and Flame","volume":"274 ","pages":"Article 114047"},"PeriodicalIF":5.8,"publicationDate":"2025-02-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143422138","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Combustion and FlamePub Date : 2025-02-14DOI: 10.1016/j.combustflame.2025.114038
Mengxia Sun , Fang Wang , Yukun Chen , Xueqin Liao , Jianzhong Liu
{"title":"Thermal oxidation and combustion characteristics of single particle AlH3","authors":"Mengxia Sun , Fang Wang , Yukun Chen , Xueqin Liao , Jianzhong Liu","doi":"10.1016/j.combustflame.2025.114038","DOIUrl":"10.1016/j.combustflame.2025.114038","url":null,"abstract":"<div><div>The oxygen content is a key factor influencing the ignition and combustion performance of AlH<sub>3</sub> particles. This study investigated the thermal decomposition and oxidation characteristics of AlH<sub>3</sub> under different oxygen concentrations using thermogravimetric analysis and differential scanning calorimetry. A tube furnace was used to collect reaction products at various temperatures, and their microstructures and crystal transformations were analyzed to explore the hydrogen release and oxidation mechanisms. Additionally, a settling furnace ignition experimental system was established to study the combustion characteristics and flame morphology of single AlH<sub>3</sub> particles under different oxygen content. The thermogravimetric results indicated that the thermal decomposition and oxidation reactions of AlH<sub>3</sub> under different oxygen concentrations could be divided into one weight loss stage and two weight gain stages. Although the amount and rate of reaction varied among the stages, there was little difference in the degree of oxidation at 1200 °C. The oxidation layer undergoes phase transformations from amorphous Al<sub>2</sub>O<sub>3</sub> to γ-Al<sub>2</sub>O<sub>3</sub> and finally to α-Al<sub>2</sub>O<sub>3</sub>, with needle-like structures appearing at 1000 °C. The combustion results showed that when the oxygen concentration is high, particles are prone to micro explosions. Simultaneously observed phenomena such as diffusion flames, growth of oxidation caps, and gas emission. The combustion time of AlH<sub>3</sub> was found to be slightly lower than the empirical values for aluminum, and the ignition delay time was also lower compared to aluminum. Both the ignition delay time and combustion time of the particles decreased with increasing environmental oxygen content.</div></div>","PeriodicalId":280,"journal":{"name":"Combustion and Flame","volume":"274 ","pages":"Article 114038"},"PeriodicalIF":5.8,"publicationDate":"2025-02-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143422136","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Combustion and FlamePub Date : 2025-02-14DOI: 10.1016/j.combustflame.2025.114046
Junjun Guo, Francisco E. Hernández-Pérez, Takuya Tomidokoro, Hong G. Im
{"title":"A computational study of differential diffusion characteristics in NH3/H2/N2-air non-premixed jet flames","authors":"Junjun Guo, Francisco E. Hernández-Pérez, Takuya Tomidokoro, Hong G. Im","doi":"10.1016/j.combustflame.2025.114046","DOIUrl":"10.1016/j.combustflame.2025.114046","url":null,"abstract":"<div><div>Partial cracking of ammonia presents a practical solution to the challenges posed by the low laminar burning velocity and high autoignition energy of pure ammonia. On the other hand, the presence of hydrogen in the fuel can induce significant differential mass diffusion in turbulent non-premixed flames. In this study, a direct numerical simulation (DNS) of a temporally evolving planar jet NH<sub>3</sub>/H<sub>2</sub>/N<sub>2</sub>-air non-premixed flame was conducted to investigate the characteristics of differential diffusion in partially cracked ammonia flames. A recently proposed extended mixture fraction definition was employed to consider the effect of nitrogen element. The results indicate that the conditional mean temperature and mass fractions of major species consistently fall between those predicted by the two laminar flamelets, calculated using the mixture-averaged diffusion model and the unity Lewis number. Differential diffusion was quantitatively characterized by the difference in the mixture fractions of hydrogen and nitrogen elements. In the turbulent non-premixed flame with a high Reynolds number of 23,000, the extent of differential diffusion still reaches 60% of that observed in laminar condition. Moreover, a spatial filtering analysis in the context of large eddy simulation (LES) confirmed that differential diffusion is not reflected in the subgrid species flux, as it arises from the convection term rather than the diffusion term.</div></div>","PeriodicalId":280,"journal":{"name":"Combustion and Flame","volume":"274 ","pages":"Article 114046"},"PeriodicalIF":5.8,"publicationDate":"2025-02-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143422135","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Combustion and FlamePub Date : 2025-02-14DOI: 10.1016/j.combustflame.2025.114032
Mario Napieralski , Cesar Huete , Vadim N. Kurdyumov
{"title":"Asymptotic analysis of a planar reaction front in gasless combustion: Higher order effects and the influence of the large but finite Lewis number on the propagation velocity","authors":"Mario Napieralski , Cesar Huete , Vadim N. Kurdyumov","doi":"10.1016/j.combustflame.2025.114032","DOIUrl":"10.1016/j.combustflame.2025.114032","url":null,"abstract":"<div><div>An asymptotic analysis of a planar combustion front in a condensed phase with an arbitrary temperature dependence of thermal conductivity has been carried out by the method of matched asymptotic expansions. The Zel’dovich number is used as a large parameter, and three expansion terms are obtained for the flame velocity. The asymptotic results are compared with direct numerical calculations, and very good agreement is obtained even at low Zel’dovich numbers.</div><div>The effect of a large but finite Lewis number on the flame propagation velocity are also examined. It is shown that even at Lewis numbers of the order of the Zel’dovich number, the effect of fuel diffusion becomes significant. The presented asymptotic analysis allows us to write a uniformly valid expression for the propagation velocity that can be used both for large Lewis numbers and for Lewis numbers of order unity.</div><div><strong>Novelty and significance statement</strong></div><div>For the first time an analytical expression for the velocity of a planar combustion front in the condensed (gasless) phase was obtained up to third-order terms in the inverse Zel’dovich number, taking into account the arbitrary dependence of the thermal conductivity coefficient on temperature. For the first time, the influence of a small but finite reactant diffusion coefficient on the propagation velocity of a planar combustion front was analytically studied. The result allows us to write a uniformly valid formula for the flame velocity applicable in both the solid and gaseous phases.</div></div>","PeriodicalId":280,"journal":{"name":"Combustion and Flame","volume":"275 ","pages":"Article 114032"},"PeriodicalIF":5.8,"publicationDate":"2025-02-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143421774","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Combustion and FlamePub Date : 2025-02-13DOI: 10.1016/j.combustflame.2025.114011
Alessandro Giannotta , Matthew Yoko , Stefania Cherubini , Pietro De Palma , Matthew P. Juniper
{"title":"Bayesian inference of physics-based models of acoustically-forced laminar premixed conical flames","authors":"Alessandro Giannotta , Matthew Yoko , Stefania Cherubini , Pietro De Palma , Matthew P. Juniper","doi":"10.1016/j.combustflame.2025.114011","DOIUrl":"10.1016/j.combustflame.2025.114011","url":null,"abstract":"<div><div>We perform twenty experiments on an acoustically-forced laminar premixed Bunsen flame and assimilate high-speed footage of the natural emission into a physics-based model containing seven parameters. The experimental rig is a ducted Bunsen flame supplied by a mixture of methane and ethylene. A high-speed camera captures the natural emission of the flame, from which we extract the position of the flame front. We use Bayesian inference to combine this experimental data with our prior knowledge of this flame’s behaviour. This prior knowledge is expressed through (i) a model of the kinematics of a flame front moving through a model of the perturbed velocity field, and (ii) <em>a priori</em> estimates of the parameters of the above model with quantified uncertainties. We find the most probable <em>a posteriori</em> model parameters using Bayesian parameter inference, and quantify their uncertainties using Laplace’s method combined with first-order adjoint methods. This is substantially cheaper than other common Bayesian inference frameworks, such as Markov Chain Monte Carlo. This process results in a quantitatively-accurate physics-based reduced-order model of the acoustically forced Bunsen flame for injection velocities ranging from <span><math><mrow><mn>1</mn><mo>.</mo><mn>75</mn><mspace></mspace><mtext>m/s</mtext></mrow></math></span> to <span><math><mrow><mn>2</mn><mo>.</mo><mn>99</mn><mspace></mspace><mtext>m/s</mtext></mrow></math></span> and equivalence ratio values ranging from 1.26 to 1.47, using seven parameters. We use this model to evaluate the heat release rate between experimental snapshots, to extrapolate to different experimental conditions, and to calculate the flame transfer function and its uncertainty for all the flames. Since the proposed model relies on only seven parameters, it can be trained with little data and successfully extrapolates beyond the training dataset. Matlab code is provided so that the reader can apply it to assimilate further flame images into the model.</div><div><strong>Novelty and Significance Statement</strong> Thermoacoustic systems tend to be extremely sensitive to small parameter changes, which makes them difficult to model <em>a priori</em> from existing models in the literature. This means, however, that thermoacoustic models tend to be easy to train using data-driven methods because, with well-chosen experiments, their parameters can be easily observed from experimental data. This paper presents a novel use of Bayesian inference to combine experimental measurements, numerical simulations, and prior knowledge about flame behaviour. We outline our methodology and demonstrate its effectiveness using a laminar premixed Bunsen flame. Our approach yields a quantitatively-accurate physics-based model that predicts the expected value and uncertainty bounds of the flame transfer function between velocity and heat release rate perturbations. The proposed model contains only seven physical parameters, ","PeriodicalId":280,"journal":{"name":"Combustion and Flame","volume":"274 ","pages":"Article 114011"},"PeriodicalIF":5.8,"publicationDate":"2025-02-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143395262","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Combustion and FlamePub Date : 2025-02-13DOI: 10.1016/j.combustflame.2025.114045
Jay Patel, Arindrajit Chowdhury, Neeraj Kumbhakarna
{"title":"Development and validation of a detailed reaction mechanism for the condensed phase decomposition of ammonium perchlorate","authors":"Jay Patel, Arindrajit Chowdhury, Neeraj Kumbhakarna","doi":"10.1016/j.combustflame.2025.114045","DOIUrl":"10.1016/j.combustflame.2025.114045","url":null,"abstract":"<div><div>The primary objective of the current research is to develop and validate a detailed reaction mechanism for the condensed-phase decomposition of ammonium perchlorate (AP), which is crucial for understanding the combustion behavior of AP-based propellants that are extensively used in solid rocket propulsion systems. Quantum mechanics calculations were performed at the B3LYP/6–311++G(d,p) level of theory to investigate the elementary reactions in the condensed phase, utilizing the Integral Equation Formalism of the Polarizable Continuum Model (IEFPCM) to simulate these reactions. Transition state theory was employed to determine the kinetic parameters, while the CBS-QB3 method was used to calculate the thermodynamic properties of the reactions. Experimental validation was achieved by comparing the computational results with data from laser pyrolysis and Fourier-transform infrared spectroscopy (FTIR) experiments, conducted at four isothermal conditions (410 °C, 430 °C, 450 °C, and 470 °C) in terms of mass loss and gas-phase mole fraction profiles. The computational model, incorporating a detailed reaction mechanism and product evaporation, closely matched experimental observations, with minor deviations attributed to experimental uncertainties. The model assumes that 40 % of AP undergoes sublimation, forming NH₃ and HClO₄ in the gas phase, while the remaining 60 % reacts in the condensed phase, producing species such as H₂O, HCl, NO₂, N₂O, ClO₂, HNO₃, and Cl₂, which evaporate into the gas phase. This validated reaction mechanism represents a significant advancement in modeling AP decomposition, providing valuable insights for safety and performance assessments in industrial applications.</div></div>","PeriodicalId":280,"journal":{"name":"Combustion and Flame","volume":"274 ","pages":"Article 114045"},"PeriodicalIF":5.8,"publicationDate":"2025-02-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143395261","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}