Journal of the Taiwan Institute of Chemical Engineers最新文献

{"title":"Heat transfer enhancement through pulsating nanoparticles in tubes: DPM-CFD and data-driven ANN study","authors":"Orang Motamed Hashemi,&nbsp;Behzad Baghapour","doi":"10.1016/j.jtice.2025.106300","DOIUrl":"10.1016/j.jtice.2025.106300","url":null,"abstract":"<div><h3>Background</h3><div>This study investigates the thermal interactions between nanoparticles and the base fluid inside horizontal and helical tubes under pulsatile inlet conditions considering constant wall heat flux and applying a group of macroscale and microscale external forces on the dispersed phase.</div></div><div><h3>Methods</h3><div>A four-way Lagrangian-Eulerian numerical solver was developed based on OpenFOAM, considering the discrete particle method for the particle domain and finite-volume approach for the base fluid domain. In addition, artificial neural networks were developed and trained using the obtained simulation data for fast and accurate prediction of the spatial and temporal nanofluid heat transfer dynamics inside the tubes. Water was chosen as the base fluid, and Al₂O₃ and Ag were used as the nanoparticles in the horizontal and helical tubes, respectively.</div></div><div><h3>Significant findings</h3><div>The increased particle interactions owing to pulsation assisted the thermal development inside the horizontal tube and augmented the centrifugal effect inside the helical tube. The overall heat transfer coefficient increased by 30–35 %. The neural network models captured the pulsation dynamics with a 3 % error in the heat transfer coefficient prediction with respect to computational fluid dynamics results.</div></div>","PeriodicalId":381,"journal":{"name":"Journal of the Taiwan Institute of Chemical Engineers","volume":"175 ","pages":"Article 106300"},"PeriodicalIF":5.5,"publicationDate":"2025-07-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144654638","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"An experimental investigation on bubble-liquid turbulent hydrodynamics in an external-loop airlift bioreactor","authors":"Yang Liu ,&nbsp;Hao Luo ,&nbsp;Guohui Li ,&nbsp;Jiatong Liu","doi":"10.1016/j.jtice.2025.106290","DOIUrl":"10.1016/j.jtice.2025.106290","url":null,"abstract":"<div><div>Background: External-loop airlift bioreactor is a kind of high-effective cultivation of shear-sensitive cells and organisms due to a better controlling liquid circulating velocity and a well-directed two-phase flow pattern. Methods: Particle image velocimetry, differential pressure transducer and electricity conductivity sensors are utilized to measure distributions of bubble size and velocity, gas holdup and liquid circulation velocity in riser and downcomer. The two ratios between the cross-sectional areas of downcomer and riser and the different superficial gas velocities on bubble-liquid turbulent flow are conducted.</div><div>Significant findings: Results showed that gas holdup, bubble size, bubble rising velocity and downward flow velocity are enlarged with increasing superficial gas velocity. Larger value of A_d/A_r led to decreasing gas holdup, bubble size in riser and downcomer, and bubble downward flow velocity in downcomer. Moreover, it is beneficial for an increase in liquid circulation velocity and bubble rising velocity. Empirical correlations of gas holdup, liquid circulation velocity and bubble rising velocity, and relationship between gas holdup in riser and downcomer are proposed. Threshold value of 6.0 cm/s is revealed for the regime of bubble dead zone. Empirical predictions are in good agreement with experimental data. Mean values in riser are approximately 1.2∼1.3 times larger than those of downcomer at 8.0 cm/s and 10.0 cm/s. Uniform distributions of bubble sizes, monotonous mean value and smaller fluctuations of bubble velocity in downcomer made more contributions to the optimization of cell culture.</div></div>","PeriodicalId":381,"journal":{"name":"Journal of the Taiwan Institute of Chemical Engineers","volume":"175 ","pages":"Article 106290"},"PeriodicalIF":5.5,"publicationDate":"2025-07-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144654637","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Synthesis and capacitive properties of nano-layered MoSSe/Nitrogen-doped RGO/Nickel foam electrode for enhanced-performance battery-like supercapacitors with coin cell design","authors":"Emir ÇEPNİ ,&nbsp;Solomon Bezabeh KASSA ,&nbsp;Tuba ÖZNÜLÜER ÖZER ,&nbsp;Songül DUMAN","doi":"10.1016/j.jtice.2025.106295","DOIUrl":"10.1016/j.jtice.2025.106295","url":null,"abstract":"<div><h3>Background</h3><div>Carbon allotropes-based nanocomposites with transition metal chalcogenides attract much interest in contriving unique electrodes for new generation energy storage devices. In this study, a simple hydrothermal method with binder-free was used to synthesize nano-layered molybdenum sulfide selenide (MoSSe) combined with nitrogen-doped reduced graphene oxide (N-RGO) on nickel foam (Ni-foam), aiming to develop unique electrode for enhanced-performance supercapacitors with coin cell design.</div></div><div><h3>Methods</h3><div>Comprehensive structural and morphological analyses were conducted to prove the formation of the nano-layered MoSSe/N-RGO nanocomposite on Ni-foam. The capacitive and electrochemical performances of the MoSSe/N-RGO@Ni-foam electrode for energy storage applications were then evaluated through galvanostatic charge/discharge (GCD), cyclic voltammetry (CV), and electrochemical impedance spectroscopy.</div></div><div><h3>Significant findings</h3><div>The MoSSe/N-RGO@Ni-foam electrode demonstrated battery-like characteristics with a significantly enhanced specific capacitance of 1113 F/g at a scan rate of 1 mV/s from CV curves. In addition, the MoSSe/N-RGO@Ni-foam electrode-based supercapacitor exhibited a well enough specific capacitance of 239.3 F/g at 1 A/g from GCD curves, good cyclic stability (62.9% retention after 5000 cycles), a maximum power density of 9600 W/kg, and a maximum energy density of 47.85 Wh/kg. The obtained results show the remarkable performance of the MoSSe/N-RGO@Ni-foam electrode as a new potential electroactive material for supercapacitors.</div></div>","PeriodicalId":381,"journal":{"name":"Journal of the Taiwan Institute of Chemical Engineers","volume":"175 ","pages":"Article 106295"},"PeriodicalIF":5.5,"publicationDate":"2025-07-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144654639","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Exploring microbial community dynamics in aqueous ammonia pretreated sugar beet pulp for enhanced cellulose degradation","authors":"Jiatu Li ,&nbsp;Yanli Liu ,&nbsp;Xinrui Zhao ,&nbsp;Sa Wang ,&nbsp;Hui Li ,&nbsp;Yaqi Jiao ,&nbsp;Hongliang Guo ,&nbsp;Li Li ,&nbsp;Jo-Shu Chang ,&nbsp;Duu-Jong Lee","doi":"10.1016/j.jtice.2025.106257","DOIUrl":"10.1016/j.jtice.2025.106257","url":null,"abstract":"<div><h3>Background</h3><div>Sugar beet pulp (SBP) is a promising feedstock for producing biofuels and biochemicals. However, the microbial biodegradation pathways and the impact of aqueous ammonia (AA) pretreatment on SBP remain unexplored.</div></div><div><h3>Methods</h3><div>This study systematically investigated the microbial degradation of SBP, focusing on the niches of cellulolytic bacteria, the impact of AA-pretreatment on cellulase activity, and microbial community functions. The study utilized microbial community analysis, enzymatic activity assays, and metabolic pathway modeling to explore the interactions between microbial communities and SBP degradation.</div></div><div><h3>Significant findings</h3><div>Key findings include the identification of <em>Klebsiella</em> as a dominant bacterium aiding stable colonization of degradation bacteria in SBP. AA-pretreatment significantly increased enzyme activity to 6.44–11.85 folds compared to unpretreated groups. Pathways of nutrient uptake by microorganisms, such as nitrogen and sulfur metabolism, were closely linked to cellulase activity. The study also revealed that cellulase activity was constrained by the availability of sulfur and nitrogen, with optimal levels enhancing microbial cellulase activity. These findings provide insights into the microbial mechanisms underlying SBP degradation and the role of AA-pretreatment in enhancing enzymatic hydrolysis.</div></div>","PeriodicalId":381,"journal":{"name":"Journal of the Taiwan Institute of Chemical Engineers","volume":"175 ","pages":"Article 106257"},"PeriodicalIF":5.5,"publicationDate":"2025-07-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144633831","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Melting process of a non-Newtonian fluid based phase change material due to hot fluid flowing through a porous channel under the influence of a uniform magnetic field","authors":"Saber Kord ,&nbsp;Mohsen Izadi ,&nbsp;Ehsanoalah Asareh ,&nbsp;Seyed Mohammad Safieddin Ardebili","doi":"10.1016/j.jtice.2025.106264","DOIUrl":"10.1016/j.jtice.2025.106264","url":null,"abstract":"<div><h3>Background</h3><div>Today, one of the emerging passive methods to optimize and balance energy supply and demand is using the latent heat capacity of PCM as thermal energy storage. Melting process of a non-Newtonian fluid based phase change material due to hot fluid flowing through a porous channel has been investigated under the influence of a uniform magnetic field.</div></div><div><h3>Methods</h3><div>To analyze the melting process and heat transfer between channel and PCM zone, initially, the governing equations transformed into their dimensionless form. finite element technique approach was used to to solve the dimensionless equations. In addition, the enthalpy-porosity model has been utilized to analyze and examine the melting processes.</div></div><div><h3>Significant Findings</h3><div>The results represent that incorporation of metal foam with porosity ranging from 0.7 to 0.85 has markedly increased the melting time, and consequently slowed down the complete melting process of PCM by 35% compared to case (ε_ch=1). In addition, by increasing the Hartmann number from 0 to 100, which introduces additional resistance to fluid motion and thereby slows the melting process, the average melting time enhanced by as much as 8.2%. Furthermore, augmenting the imposed magnetic angle from 0 to 60 degrees leads to a more uniform melting.</div></div>","PeriodicalId":381,"journal":{"name":"Journal of the Taiwan Institute of Chemical Engineers","volume":"175 ","pages":"Article 106264"},"PeriodicalIF":5.5,"publicationDate":"2025-07-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144633830","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Electrochemical corrosion mitigation of copper in 3.5 wt.% NaCl solution using cerium (III) chloride salt","authors":"Hai Nguyen-Thi-Nam ,&nbsp;Kim-Long Duong-Ngo ,&nbsp;Nhung Thi Nguyen ,&nbsp;Pham Phu-Anh-Huy ,&nbsp;Nam Nguyen Dang","doi":"10.1016/j.jtice.2025.106270","DOIUrl":"10.1016/j.jtice.2025.106270","url":null,"abstract":"<div><h3>Background</h3><div>Rare earth salts have been known as a promising environmentally friendly inhibitor for various metals and their alloy due to their ability to prevent electrochemical corrosion reactions by forming a rare earth oxide/hydroxide film. This film may result from the hydrolysis of rare earth trivalent ions which are strongly promoted via electrochemical corrosion reactions. However, a rare earth salt, particularly cerium (III) chloride (CeCl₃), has not been demonstrated its inhibitory efficiency for copper and its alloy in chloride environment. Indeed, it motivates this study to understand behaviors of CeCl₃ in improving the corrosion resistance of copper. The work comprehensively investigates electrochemical properties of copper in the 3.5 wt.% NaCl solution without and with varying concentrations of CeCl₃.</div></div><div><h3>Methods</h3><div>Electrochemical properties of the copper as immersed in the 3.5 wt.% NaCl solution are characterized by both non-destructive (open circuit potential (OCP) and electrochemical impedance spectroscopy (EIS)) and destructive techniques (potentiodynamic polarization (PD), cathodic polarization (CP), dynamic electrochemical impedance spectroscopy (DEIS), and wire beam electrode (WBE)) for 24 hours. In addition, post-corrosion surfaces of the target electrodes after 24-hour immersion in the testing solution without and with the addition of CeCl₃ are characterized using scanning electron microscopy (SEM), energy-dispersive X-ray spectroscopy (EDS mapping), and X-ray photoelectron spectroscopy (XPS).</div></div><div><h3>Significant Findings</h3><div>CeCl₃ demonstrates its effectiveness as a potential inhibitor, with the highest inhibition efficiency of 76.16 ± 0.49% at 1.22 mM. Based on analyzing electrochemical results and elemental analysis, this work clarifies that copper-based products form on the copper surface along with CeCuO_x to develop a composite multilayer, where cerium-based compounds can effectively enhance the stability of the protective film by restricting diffusion occurring at the interface between the electrode and electrolyte. In addition, localized corrosion inhibition of CeCl₃ is obviously observed via random distribution of minor anodes and major cathodes on the copper surface. Therefore, the finding highlights the novelty of the work and contributes to understanding inhibition mechanism of CeCl₃ for protecting copper in the 3.5 wt.% NaCl environment.</div></div>","PeriodicalId":381,"journal":{"name":"Journal of the Taiwan Institute of Chemical Engineers","volume":"175 ","pages":"Article 106270"},"PeriodicalIF":5.5,"publicationDate":"2025-07-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144632288","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Catalytic Synthesis of Dimethyl Carbonate from CO2 and Methanol with Rare Earth metals doped CeO2 nano-flowers","authors":"Wei Xu ,&nbsp;Wenxuan Yao ,&nbsp;Leyang Yuan ,&nbsp;Jie Yang ,&nbsp;Lijing Gao ,&nbsp;Gongde Wu ,&nbsp;Xi Hong ,&nbsp;Lihua Hu","doi":"10.1016/j.jtice.2025.106293","DOIUrl":"10.1016/j.jtice.2025.106293","url":null,"abstract":"<div><h3>Background</h3><div>As an effective approach to the control and utilization of CO₂, the direct synthesis of dimethyl carbonate (DMC) from CO₂ and methanol has received widespread attention, while efficient catalysis is extremely crucial for this process.</div></div><div><h3>Methods</h3><div>CeO₂ based nano-flowers (M-CeO₂-NF) doped with rare earth metals (<em>M</em>=La, Pr, or Nd) was prepared by hydrothermally assisted coprecipitation method. The roles of rare earth metal doping on properties and catalytic performance were investigated. The interactions between the doped metals and CeO₂ and the mechanism of the catalytic process are further revealed.</div></div><div><h3>Significant Findings</h3><div>Rare earth metal doping (1 % molar content) can adjust the specific surface area, pore structure, and surface oxygen vacancy properties without changing the nanoflower structure of the catalysts, thereby influencing their catalytic performance. The Nd<img>CeO₂ NF exhibited the highest content of oxygen vacancy and presented the superior DMC productivity of 9.58 mmol·g-1 cat., improved by 32 % compared with pure CeO₂-NF. Additionally, the Nd<img>CeO₂-NF catalyst also show considerable reusability. A possible reaction pathway was proposed based on the <em>in</em>-<em>situ</em> infrared characterization and the experimental results of the catalytic reaction.</div></div>","PeriodicalId":381,"journal":{"name":"Journal of the Taiwan Institute of Chemical Engineers","volume":"175 ","pages":"Article 106293"},"PeriodicalIF":5.5,"publicationDate":"2025-07-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144632286","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Granger causality analysis using error correction model for root cause diagnosis in non-stationary industrial processes","authors":"Rui Chen ,&nbsp;Jia-Lin Kang ,&nbsp;Jian-Guo Wang ,&nbsp;Yuan Yao ,&nbsp;Li-Lan Liu ,&nbsp;Zhong-Tao Xie","doi":"10.1016/j.jtice.2025.106288","DOIUrl":"10.1016/j.jtice.2025.106288","url":null,"abstract":"<div><h3>Background</h3><div>Non-stationary characteristics commonly arise in multivariate time series after faults occur. However, existing Granger-based root cause diagnosis (RCD) methods struggle to address the challenges posed by such characteristics.</div></div><div><h3>Methods</h3><div>To overcome this limitation, a novel Granger causality-based method integrating an error correction model derived from cointegration analysis has been developed. The approach begins with Johansen cointegration analysis on the non-stationary multivariate time series to verify whether there is a cointegration relationship among them. To avoid spurious regression, each variable in the full and reduced Granger models is differenced according to its integration order. Because differencing can obscure long-run relationships, we recapture them with cointegration analysis and add an error-correction term that measures departures from equilibrium in the previous period. We then test the resulting prediction residuals for Granger causality significance, yielding a reliable causal diagram of the fault propagation.</div></div><div><h3>Significant findings</h3><div>The proposed method’s effectiveness is demonstrated through a numerical simulation, the benchmark Tennessee Eastman process, and a real-world case involving a coal conveyor motor fault. These examples illustrate its robustness and applicability in diagnosing faults in complex industrial processes.</div></div>","PeriodicalId":381,"journal":{"name":"Journal of the Taiwan Institute of Chemical Engineers","volume":"175 ","pages":"Article 106288"},"PeriodicalIF":5.5,"publicationDate":"2025-07-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144633829","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Renewable Co@MOF-808(C) catalyzed PMS for the efficient degradation of 2,4-D: Performance and mechanism","authors":"Bowen Huang ,&nbsp;Jiamiao Li ,&nbsp;Renjuan Wang ,&nbsp;Wenbin Hu ,&nbsp;Panpan Ren ,&nbsp;Hui Xu ,&nbsp;Jin Shao ,&nbsp;Yun Kong ,&nbsp;Qi Chen","doi":"10.1016/j.jtice.2025.106291","DOIUrl":"10.1016/j.jtice.2025.106291","url":null,"abstract":"<div><h3>Background</h3><div>The 2,4-Dichlorophenoxyacetic acid (2,4-D) is widely in agriculture, forestry, and other areas, while it causes environmental pollution problems due to the high chemical stability and poor biodegradability.</div></div><div><h3>Methods</h3><div>A novel Co₃O₄-loaded MOF-derived carbon catalyst (Co@MOF-808(C)) was prepared and its catalytic performance of peroxymonosulfate (PMS) for 2,4-D degradation was evaluated.</div></div><div><h3>Significant findings</h3><div>Results indicated Co@MOF-808(C) could effectively degrade 2,4-D by catalyzing PMS. Under the selected conditions of 500 mg·L⁻¹ Co@MOF-808(C), 3 mM PMS, 45 °C, and without pH adjusting, a remarkable degradation rate (97.3 %) and high mineralization rate (88.7 %) were obtained as 2,4-D concentration was 50 mg·L⁻¹. In addition, the existence of H₂PO₄⁻, CO₃²⁻ (5 mM), or SO₄²⁻ (5 mM) could promote the catalytic degradation of 2,4-D, while other ions (including Cl⁻, NO₃⁻, and humic acid) and higher concentration of CO₃²⁻ or SO₄²⁻ inhibited 2,4-D degradation. Reusability experiment of Co@MOF-808(C) indicated the degradation rate was still remained at 89.4 % after five cycles. Quenching experiment, ESR and XPS results demonstrated SO₄⁻· dominated a crucial role in 2,4-D removal and the Co²⁺/Co³⁺ cycle drove the PMS activation. Furthermore, the LC-MS results illustrated the potential degradation pathway for 2,4-D mainly included decarboxylation, dechlorination, hydroxylation, and ring cleavage; and the ecotoxicological results showed an obvious reduction in the toxicity of 2,4-D after degradation. In summary, the stable chemical properties and excellent catalytic effect of Co@MOF-808(C) offered a potential application for 2,4-D elimination form aquatic environment.</div></div>","PeriodicalId":381,"journal":{"name":"Journal of the Taiwan Institute of Chemical Engineers","volume":"175 ","pages":"Article 106291"},"PeriodicalIF":5.5,"publicationDate":"2025-07-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144632289","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Investigation on the decomposition kinetics, thermal safety and mechanism of the nitration products of m-xylene: experiment and DFT calculations","authors":"Juncheng Jiang ,&nbsp;Hang Yao ,&nbsp;Jialei Huang,&nbsp;Zhiquan Chen,&nbsp;Lei Ni,&nbsp;Yong Pan","doi":"10.1016/j.jtice.2025.106287","DOIUrl":"10.1016/j.jtice.2025.106287","url":null,"abstract":"<div><div>Background: Nitro-m-xylene (NMX) is a critical raw material and intermediate widely used in the synthesis of fine chemical products and energetic materials. A clear understanding of the thermal hazards and safety performance of NMX is especially critical for practical applications in chemical processes.</div><div>Methods: Calorimetric experiments combined with theoretical chemical calculations were applied to investigate the thermal decomposition and kinetic behavior of NMX.</div><div>Significant findings: The average apparent activation energies for the decomposition of NMX, the nitration products of m-xylene, calculated using the DAEM, Starink and Friedman methods were 141.1 kJ/mol, 141.4 kJ/mol and 144.9 kJ/mol, respectively. The most probable decomposition mechanism functions were determined by the master plots method at conversions of 0.05–0.50 and 0.50–0.95 for modes A4 and F2, separately. Furthermore, calculations of thermal safety and thermodynamic parameters revealed the excellent thermal stability of the nitration products, which require an external heat source to trigger decomposition. The C-NO₂ bond was identified as a possible initial decomposition site for 4-NMX by theoretical bond order and dual descriptor analysis. The possible decomposition pathways for 4-NMX were deduced by density functional theory, and alkyl compounds were the main gaseous products, followed by small molecules containing O and N.</div></div>","PeriodicalId":381,"journal":{"name":"Journal of the Taiwan Institute of Chemical Engineers","volume":"175 ","pages":"Article 106287"},"PeriodicalIF":5.5,"publicationDate":"2025-07-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144623742","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}