Journal of Analytical and Applied Pyrolysis最新文献

{"title":"Numerical investigation of polycyclic aromatic hydrocarbons (PAHs) and soot formation from various coals in a two-stage entrained flow gasifier with detailed chemistry","authors":"Tailin Li ,&nbsp;Kazui Fukumoto ,&nbsp;Lijuan Zhang ,&nbsp;Yixiong Lin ,&nbsp;Cheolyong Choi ,&nbsp;Hiroshi Machida ,&nbsp;Koyo Norinaga","doi":"10.1016/j.jaap.2025.107027","DOIUrl":"10.1016/j.jaap.2025.107027","url":null,"abstract":"<div><div>The substitution of air with O₂/CO₂ atmosphere is a promising solution for CO₂ recirculation during coal gasification. However, a comprehensive understanding on the formation mechanism of PAHs and soot under different conditions is necessary to reduce their emissions. This work presents simulation results of a two-stage entrained flow coal gasifier in a 250 MW industrial-scale plant using detailed chemistry. The influences of reductor temperature (1000–1200 ℃) and coal types (bituminous coal, sub-bituminous coal, and lignite) on PAHs and soot formations from the coal volatiles in the reductor were simulated through a detailed chemical kinetic model under air and O₂/CO₂ atmospheres. Results show that 2- and 3-ring aromatics are main PAHs products. Rising temperature has inhibitory effects on PAHs formation, especially for lignite. The O₂/CO₂ condition reduces the PAHs yield compared with the air condition. Rate of production analysis reveals that conversion of major PAHs occurs mainly between PAHs and their radicals. Vinyl-naphthyl radical and indenyl radical play an important role in the acenaphthylene conversion. In addition, soot production increases with a higher temperature under both air and O₂/CO₂ conditions. The O₂/CO₂ condition effectively suppressed soot production through a weaker HACA surface growth route than the air condition. lignite produces the least soot, and sub-bituminous coal produces the most. This study deeply reveals the formation mechanisms of PAHs and soot in a two-stage entrained flow gasifier through detailed chemical kinetic modeling, giving an insight into the complex PAHs and soot formations to assess the design and the operating condition of gasifier with O₂/CO₂ injection.</div></div>","PeriodicalId":345,"journal":{"name":"Journal of Analytical and Applied Pyrolysis","volume":"188 ","pages":"Article 107027"},"PeriodicalIF":5.8,"publicationDate":"2025-02-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143454561","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Pyrolysis behavior of silicone aerogels with different side groups through experimental and ReaxFF MD","authors":"Mingming Wu ,&nbsp;Tianyu Wu ,&nbsp;Yi Luo ,&nbsp;Mingjun Xu ,&nbsp;Bo Niu ,&nbsp;Yue Xing ,&nbsp;Yayun Zhang ,&nbsp;Donghui Long","doi":"10.1016/j.jaap.2025.107038","DOIUrl":"10.1016/j.jaap.2025.107038","url":null,"abstract":"<div><div>Silicone materials, widely used as ablation thermal protection materials, have complex degradation mechanisms at ultra-high temperatures that remain poorly understood. In this work, we investigate the pyrolysis behavior of silicone aerogels through experiments and ReaxFF molecular dynamics (ReaxFF MD) simulations, revealing the impact of silicone side groups on their high-temperature stability. The introduction of methyl, vinyl, and phenyl groups through modifying the crosslinker side chains in aerogels, due to their steric hindrance effects and higher bond energies, inhibits the occurrence of cleavage reactions, thereby improving the thermal stability of the material and providing a basis for material design. We obtained kinetic parameters of the pyrolysis process, including activation energy, pre-exponential factor, and reaction mechanism functions, through thermogravimetric analysis, thereby establishing an accurate and reliable decomposition kinetics model. Fast pyrolysis experiments, alongside ReaxFF MD simulations, systematically elucidated the pathways for forming of gaseous, liquid, and solid products during thermal decomposition. Pyrolysis is primarily triggered by the cleavage of Si-C bonds, leading to the cyclization of the Si-O-Si main chain to form cyclic siloxanes. The cleavage of small molecules undergoes a rearrangement reaction, ultimately resulting in the formation of amorphous silica. This study enhances our understanding of the pyrolysis mechanisms of silicone aerogels and provides theoretical insights for improving their thermal stability.</div></div>","PeriodicalId":345,"journal":{"name":"Journal of Analytical and Applied Pyrolysis","volume":"188 ","pages":"Article 107038"},"PeriodicalIF":5.8,"publicationDate":"2025-02-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143454627","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Comprehensive assessment of biochar derived from thermochemical processing of food waste digestate: Properties, preparation factors, and applications","authors":"Juan Zhao ,&nbsp;Jingxin Zhao ,&nbsp;Jian Li ,&nbsp;Beibei Yan ,&nbsp;Wenzhu Wu ,&nbsp;Guanyi Chen ,&nbsp;Xiaoqiang Cui ,&nbsp;Hongwei Zhang","doi":"10.1016/j.jaap.2025.107039","DOIUrl":"10.1016/j.jaap.2025.107039","url":null,"abstract":"<div><div>Food waste digestate (FWD), a by-product of anaerobic digestion (AD), urgently needs to be properly and effectively disposed of. As a viable solution for FWD disposal and utilization, the preparation, formation mechanisms, influencing factors, and diverse applications of biochar (pyrochar and hydrochar) were reviewed. Specifically, the formation of pyrochar relies on precise control of surface area, porosity, and morphology, with optimal preparation conditions including a temperature range of 500–600 ℃, a low heating rate, and a water content below 30 %. In contrast, the properties of hydrochar are primarily influenced by temperature, residence time, and S/L, with ideal conditions being 150–250 ℃, a residence time of approximately 30 minutes, and an S/L between 1:5 and 1:10. For the applications, pyrochar is mainly used as an adsorbent, catalyst, soil amendment, additive in AD, compost and electrode materials due to its exceptional specific surface (SSA) area and porosity, and remarkable water retention capacity. Conversely, hydrochar, characterized by its high HHV and low ash content, finds use as a solid fuel. This study offers valuable insights and strategic guidance for the sustainable management of FWD.</div></div>","PeriodicalId":345,"journal":{"name":"Journal of Analytical and Applied Pyrolysis","volume":"188 ","pages":"Article 107039"},"PeriodicalIF":5.8,"publicationDate":"2025-02-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143437853","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Efficient green catalytic technology for the conversion of biomass into high value-added chemicals and fuels using Ni-based catalyst","authors":"Gui-zhong Deng,&nbsp;Xiao-dong Tang,&nbsp;Jing-jing Li","doi":"10.1016/j.jaap.2025.107045","DOIUrl":"10.1016/j.jaap.2025.107045","url":null,"abstract":"<div><div>The efficient and sustainable conversion of biomass resources into high value-added chemicals and fuels is a critical area of research, with catalytic technologies playing a pivotal role in achieving this goal. This study focuses on the development of a novel catalyst, Ni/TC-1, designed to regulate the composition of bio-oil under hydrothermal conditions. Ni/TC-1 can effectively reduce the oxygen content in bio-oil, thereby enhancing the quality of bio-crude oil. Experiments were conducted to investigate the effects of varying temperatures (320 °C, 350 °C, 380 °C) and different biomass feedstocks(sawdust and rice husk) on the composition of bio-oil under catalytic hydrothermal conditions. The results reveal that, at 350 °C, Ni/TC-1 promotes the production of bio-crude oil enriched with high molecular weight phenolic and carbonyl compounds (83.62 %). At 380 °C, the bio-crude oil primarily comprises heteroatomic compounds. Additionally, supercritical liquefaction increases gas yields, with sawdust and rice husk showing yield improvements of 4.87 % and 4.68 %, respectively. These findings highlight the effectiveness of Ni/TC-1 in enhancing bio-crude oil quality and provide valuable insights into optimizing catalytic hydrothermal conversion processes.</div></div>","PeriodicalId":345,"journal":{"name":"Journal of Analytical and Applied Pyrolysis","volume":"188 ","pages":"Article 107045"},"PeriodicalIF":5.8,"publicationDate":"2025-02-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143445266","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Predictive modeling of product yields in microwave-assisted co-pyrolysis of biomass and plastic with enhanced interpretability using explainable AI approaches","authors":"Nilesh S. Rajpurohit,&nbsp;Parth K. Kamani,&nbsp;Maheswata Lenka,&nbsp;Chinta Sankar Rao","doi":"10.1016/j.jaap.2025.107021","DOIUrl":"10.1016/j.jaap.2025.107021","url":null,"abstract":"<div><div>Microwave-assisted co-pyrolysis of biomass and plastic offers a transformative approach to converting waste into valuable resources such as bio-oil, biochar, and biogas, while simultaneously addressing critical environmental challenges associated with plastic disposal. This research employs explainable AI methodologies to enhance the prediction and analysis of product yields in biomass-plastic co-pyrolysis. Advanced machine learning techniques, including Decision Tree, Random Forest, Extreme Gradient Boosting (XGBoost), and Artificial Neural Networks, were utilized to model yield predictions effectively. The models were fine-tuned through hyper-parameter optimization, achieving high accuracy levels. The study emphasizes the scientific importance of integrating explainable AI with pyrolysis processes to optimize waste-to-resource recovery, contributing significantly to sustainable waste management and circular economy initiatives. Among these, the XGBoost model demonstrated superior performance, achieving R² values of 0.91 for biochar yield, 0.92 for bio-oil yield, and 0.82 for biogas yield on testing sets. To enhance model interpretability, SHapley Additive exPlanations (SHAP) and Partial Dependence Plots (PDPs) were utilized to assess feature importance and examine parameter influences on yield outcomes, offering valuable insights into process optimization and control. Volatile matter and fixed carbon were key predictors for biochar yield, while moisture content and pyrolysis temperature were significant for predicting bio-oil and biogas yields. This study highlights the potential of explainable AI models in advancing sustainable and efficient bio-product recovery from waste materials.</div></div>","PeriodicalId":345,"journal":{"name":"Journal of Analytical and Applied Pyrolysis","volume":"188 ","pages":"Article 107021"},"PeriodicalIF":5.8,"publicationDate":"2025-02-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143445265","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Advancements in modeling and simulation of biomass pyrolysis: A comprehensive review","authors":"Sowkhya Naidu ,&nbsp;Harsh Pandey ,&nbsp;Alberto Passalacqua ,&nbsp;Samreen Hameed ,&nbsp;Jyeshtharaj Joshi ,&nbsp;Abhishek Sharma","doi":"10.1016/j.jaap.2025.107030","DOIUrl":"10.1016/j.jaap.2025.107030","url":null,"abstract":"<div><div>Pyrolysis, a thermal decomposition process for converting organic materials into valuable products such as bio-oil, biochar, and syngas, has garnered significant interest due to its potential for sustainable energy production and waste management. This review comprehensively evaluates advancements in modeling and simulation techniques for pyrolysis, emphasizing their application across different scales, from laboratory to industrial settings. The paper examines various modeling approaches, including kinetic models, computational fluid dynamics (CFD), and multi-scale frameworks, to elucidate the intricate phenomena of heat and mass transfer, reaction kinetics, and product formation. Recent developments in multi-particle and reactor-scale modeling are highlighted for their role in optimizing reactor designs, improving energy efficiency, and scaling up pyrolysis processes. Additionally, the review explores integrating experimental data and machine learning tools for refining predictions and enhancing operational parameters. This work provides valuable insights into state-of-the-art modeling techniques, offering a roadmap for advancing pyrolysis technology to meet energy and sustainability goals.</div></div>","PeriodicalId":345,"journal":{"name":"Journal of Analytical and Applied Pyrolysis","volume":"188 ","pages":"Article 107030"},"PeriodicalIF":5.8,"publicationDate":"2025-02-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143427788","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Pyrolysis of large biomass particles: Model validation and application to coffee husks valorization","authors":"Million M. Afessa ,&nbsp;Andrea Locaspi ,&nbsp;Paulo Debiagi ,&nbsp;Alessio Frassoldati ,&nbsp;Riccardo Caraccio ,&nbsp;A. Venkata Ramayya ,&nbsp;Tiziano Faravelli","doi":"10.1016/j.jaap.2025.107028","DOIUrl":"10.1016/j.jaap.2025.107028","url":null,"abstract":"<div><div>Coffee husk is a valuable source of energy in Ethiopia. Pyrolysis of thermally thick biomass particles plays a crucial role across several industrial applications. Despite its significance, the enthalpy changes associated with volatile species release and residual biochar formation during the process are often overlooked. Predictive models for the pyrolysis of large particles and designing a new generation of pyrolyzers are crucial, particularly for industrial-scale applications. Thus, this work introduces a comprehensive one-dimensional (1D) model, BioSMOKE1D, to capture the intricacies of pyrolysis in thick biomass particles and aid in designing optimized pyrolyzers. The model integrates a solid-phase kinetic mechanism, transport limitations, and secondary gas-phase tar-cracking reactions. The BioSMOKE1D has been thoroughly validated and exhibits impressive predictive accuracy by replicating various experiments on large biomass particles. The model successfully reproduces temperature measurements, mass loss profiles, and speciation data at lower temperature measurements. However, incorporating gas-phase mechanisms and secondary tar-cracking reactions has achieved better accuracy at higher temperatures (above 650 °C). Unfortunately, to the authors’ knowledge, no experimental data is available for the pyrolysis of large coffee husk particles. Therefore, several parametric analyses are performed to determine the effect of model parameters on the pyrolysis yields for pelletized coffee husks. The findings indicate that biomass particle size, temperature, and initial moisture content significantly affect conversion time, energy consumption, pyrolysis product yields, and species distributions. Larger biomass particle sizes correspond to slower conversion rates and increased energy consumption. This modeling tool holds promises for optimizing the utilization of coffee husks as a renewable energy source, mitigating agricultural waste, and boosting economic growth. Furthermore, the insights from this study provide valuable inputs for optimizing pyrolysis processes in industrial-scale applications of these resources.</div></div>","PeriodicalId":345,"journal":{"name":"Journal of Analytical and Applied Pyrolysis","volume":"188 ","pages":"Article 107028"},"PeriodicalIF":5.8,"publicationDate":"2025-02-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143465032","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Thermal decomposition behavior of self-catalyzed and fire-retardant phosphorus-nitrogen Vitrimer material","authors":"Ruei-Jing Chu ,&nbsp;Hsu-I. Mao ,&nbsp;Chin-Wen Chen","doi":"10.1016/j.jaap.2025.107029","DOIUrl":"10.1016/j.jaap.2025.107029","url":null,"abstract":"<div><div>Epoxy resin (EP) encountered dual challenges of flammability and non-recyclability, prompting the proposal of covalent adaptable networks to enhance its sustainability. However, achieving strong flame-retardant performance remained a significant hurdle. In this study, diglycidyl ether of bisphenol A (DGEBA), DOPO derivatives (DDP), glutamic acid (GA), and itaconic acid (IA) were employed as raw materials to synthesize a phosphorus-nitrogen synergistic flame-retardant covalent adaptable network epoxy resin. This synthesis, which involved the introduction of secondary amines and self-catalysis, resulted in a novel material with excellent thermal stability at 349 ℃, and superior flame-retardant properties, including a limiting oxygen index of 32 % and a V-0 flammability rating. Comprehensive analysis of the material's thermal decomposition and gas-phase products was conducted using techniques such as residual carbon morphology and structure, TGA-FTIR, and TGA-GC/MS, providing deeper insights into the thermal decomposition mechanism of the material.</div></div>","PeriodicalId":345,"journal":{"name":"Journal of Analytical and Applied Pyrolysis","volume":"188 ","pages":"Article 107029"},"PeriodicalIF":5.8,"publicationDate":"2025-02-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143419755","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Evolution of organic matter and hydrocarbon-generating characteristics of sapropelic humic coal and humosapropelic in open systems","authors":"Daming Niu ,&nbsp;Pingchang Sun ,&nbsp;Yang Wang ,&nbsp;Hongliang Dang ,&nbsp;Zhisheng Luan ,&nbsp;Yueyue Bai","doi":"10.1016/j.jaap.2025.107026","DOIUrl":"10.1016/j.jaap.2025.107026","url":null,"abstract":"<div><div>During their maturation, immature coals with different organic matter (OM) types exhibit differences in their hydrocarbon-generating evolution processes. However, these differences and the impact of residual hydrocarbons on the hydrocarbon-generating potential of coal have rarely been studied. Sapropelic humic coal and humosapropelic coal were selected for the thermal simulation experiments in this study, and extractable organic matter (EOM) was obtained. The hydrocarbon generation and expulsion potential of sapropelic humic coal and humosapropelic coal were quantitatively determined through total organic carbon (TOC) measurements, Rock-Eval pyrolysis and other experiments. We found that the carbon accumulation effect of coal influences changes in TOC during the thermal evolution process. An open hydrocarbon expulsion environment revealed that humosapropelic coal was prone to generating oil, whereas sapropelic humic coal produced both oil and gas. We believe that the residual bitumen in coal is the source of coalbed methane in highly mature to overmature coal stages, and we preliminarily determined that the optimal temperature for coal hydrocarbon generation under rapid heating is 475 °C.</div></div>","PeriodicalId":345,"journal":{"name":"Journal of Analytical and Applied Pyrolysis","volume":"188 ","pages":"Article 107026"},"PeriodicalIF":5.8,"publicationDate":"2025-02-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143419754","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Boric acid modified MOF-derived Ni@C/Al2O3-xB catalysts boosting the hydrodeoxygenation of guaiacol and raw bio-oil","authors":"Shuai Wang,&nbsp;Tairui Xue,&nbsp;Yanxiu Liu,&nbsp;Feng Li,&nbsp;Yanguang Chen,&nbsp;Bolong Jiang,&nbsp;Hua Song","doi":"10.1016/j.jaap.2025.107025","DOIUrl":"10.1016/j.jaap.2025.107025","url":null,"abstract":"<div><div>Catalytic hydrodeoxygenation (HDO) of lignin-derived phenolic compounds into valuable hydrocarbons is of great significance but remains a challenge. Herein, a series of B modified Ni@C/Al₂O₃-B catalysts were prepared via one-pot solvothermal method followed by direct pyrolysis of Ni-MOF-74/Al₂O₃-B under N₂ atmosphere. The effect of dopant B on structure and acidity of the prepared catalysts were studied by multitechniques. It is found the increase in B content increased the specific area and strengthened the acidity of the catalysts, thus contributing to the improved HDO activity. Ni@C/Al₂O₃-3B catalyst with a B content of 3 mmol exhibited the best HDO activity, guaiacol was completely converted with 91.7 % cyclohexane selectivity at 275 ℃, 3 MPa, 2 h. And anisole was completely converted with 94.5 % cyclohexane selectivity at 275 ℃, 2 MPa, 1 h. Ni@C/Al₂O₃-3B catalyst also catalyst displayed excellent HDO performance for real bio-oil. This work can provide technical guidance for designing highly active non-precious catalysts applied in HDO process of lignin into green fuel and value-added chemicals.</div></div>","PeriodicalId":345,"journal":{"name":"Journal of Analytical and Applied Pyrolysis","volume":"187 ","pages":"Article 107025"},"PeriodicalIF":5.8,"publicationDate":"2025-02-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143403182","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}