Journal of Analytical and Applied Pyrolysis最新文献

{"title":"Water content effect on bituminous pyrolysis product distribution with ReaxFF molecular dynamics and experiment","authors":"Xin-xiao Lu ,&nbsp;Guo-yu Shi ,&nbsp;Guan Wang ,&nbsp;Shuo Wang ,&nbsp;Rui-nan Zhang ,&nbsp;Zi-yao Chen","doi":"10.1016/j.jaap.2025.107042","DOIUrl":"10.1016/j.jaap.2025.107042","url":null,"abstract":"<div><div>The water atmosphere exerts a profound effect on the coal pyrolysis process. The present study dissects the bituminous pyrolysis product distribution at 0 %-24 % water content and traces the N and S atom migration via the ReaxFF molecular dynamics (MD). The coal mass ratio exhibits a slow-rapid-slow decline as the temperature rises. The coal mass ratio transfers to the pyrolysis heavy tar, light tar, and gas by 2.65 %, 6.46 %, and 16.51 % at 2700 K. The remaining N and S atoms in char are 62.5 % and 43.3 %, and the migrated atoms mainly distribute in the light tar and gas. The N and S atoms tend to remove from the functional group C₄H₅N and R-S-R. The elevated temperature promotes the conversion from C-N and C-S to H-N and H-S that contributes to more NH₃ and H₂S. The minimum char and maximum gas mass arise at the 6 % water content with the lowest total bond number. The heavy and light tar mass peak appears at 12 % and 18 % water content. The active radicals OH∙ and H∙ rise at a higher water content. The research achievement has positive practical significance for the pollution control and efficiency improvement of coal pyrolysis.</div></div>","PeriodicalId":345,"journal":{"name":"Journal of Analytical and Applied Pyrolysis","volume":"188 ","pages":"Article 107042"},"PeriodicalIF":5.8,"publicationDate":"2025-02-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143471373","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":"Enhanced hydrodeoxygenation of biomass-derived polyols to light alkanes over boron oxide modified nickel silicate catalysts","authors":"Xin Jin ,&nbsp;Bo Chen ,&nbsp;Tao Pan,&nbsp;Lin Liu,&nbsp;Haonan Chen,&nbsp;Changyi Chen,&nbsp;Caiwei Wang,&nbsp;Yuanyuan Ge,&nbsp;Zhili Li","doi":"10.1016/j.jaap.2025.107043","DOIUrl":"10.1016/j.jaap.2025.107043","url":null,"abstract":"<div><div>Thermal-catalytic hydrodeoxygenation (HDO) of biomass-derived polyols is a potential route for producing renewable light alkanes, but developing efficient and economical non-precious metal catalysts is still challenging. In this study, a boron oxide moderated layered nickel silicate catalyst Ni-xB₂O₃/NiSi-PS was designed, and its performance and mechanism in the HDO reaction of C3–C6 polyols were systematically investigated. The characterization results showed that the introduction of B₂O₃ inhibited the agglomeration of active Ni⁰, reducing its particle size from 13.8 nm to 7.3 nm and significantly enhancing the Lewis acidity of the catalyst. Under the optimized reaction conditions (300 °C, 5 MPa H₂), high light alkane selectivity ranging from 70.1 % to 94.1 % were achieved for various C3–C6 polyols. Through detailed product analysis, the reaction network of polyol HDO was proposed, and the regulatory mechanism of B₂O₃ was revealed. The catalyst exhibited good stability and reductive regeneration ability, and the activity decreased only slightly after five cycles. This study provides insights into catalyst design for thermal-catalytic conversion processes, which is significant in promoting the sustainable development of the biomass refining industry.</div></div>","PeriodicalId":345,"journal":{"name":"Journal of Analytical and Applied Pyrolysis","volume":"188 ","pages":"Article 107043"},"PeriodicalIF":5.8,"publicationDate":"2025-02-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143454629","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":"Origin of hydrogen in products derived from catalyzed co-pyrolysis of glucose and polypropylene via deuterium labeling using TG-FTIR","authors":"Liwei Ma,&nbsp;Jing Weng,&nbsp;Junjie Xue","doi":"10.1016/j.jaap.2025.106994","DOIUrl":"10.1016/j.jaap.2025.106994","url":null,"abstract":"<div><div>Catalytic co-pyrolysis of biomass and hydrogen donors is one of the important ways to improve the quality of bio-oil. The hydrogen transfer pathways in co-pyrolysis are significant yet remain vague. In this study, an isotopic labeling method to label glucose (G) with deuterium (D) atoms was used to trace the hydrogen. The results show the catalysts influence the hydrogen transformation significantly and selectively. The shift of the infrared (IR) peaks proves that the hydrogen atoms in products - phenols, alcohols, carboxylic acids, aldehydes, and olefins contain both hydrogen from polypropylene (PP) and deuterium from G. While the hydrogen in aromatic rings, - CH₃ and - CH₂ all come from polypropylene. Furthermore, the deuterium atoms from G only enter the olefin products with catalyst potassium chloride (KCl) or activated carbon (AC). On the other hand, the oxygenated compound products mainly contain hydrogen atoms from polypropylene with any of the three catalysts. The potassium chloride helps the hydrogen from polypropylene transfer to the products of mainly phenols, aldehydes and alcohols. The AC transfers the hydrogen from polypropylene to the products of carboxylic acid, aldehydes, and phenols. For the ZSM-5, it helps the hydrogen from polypropylene transfer to the products of carboxylic acid and aldehydes. The results of this study are useful for improving the effective hydrogen content of the mixed pyrolysis reaction of biomass.</div></div>","PeriodicalId":345,"journal":{"name":"Journal of Analytical and Applied Pyrolysis","volume":"188 ","pages":"Article 106994"},"PeriodicalIF":5.8,"publicationDate":"2025-02-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143454560","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":"EMI shielding and joule heating applications of woven and nonwoven activated carbon fabrics of Kevlar fibres","authors":"Kuldip Singh,&nbsp;Vijay Baheti","doi":"10.1016/j.jaap.2025.107041","DOIUrl":"10.1016/j.jaap.2025.107041","url":null,"abstract":"<div><div>This study explores the impact of fabric type on electromagnetic interference (EMI) shielding and joule heating performance. Kevlar-based nonwoven and woven activated carbon fabrics were prepared using single-stage carbonization and physical activation method at different carbonization temperatures. Due to their anisotropic and electrically conductive porous fibre networks, nonwoven-based activated carbon fabrics exhibited higher electrical conductivity, EMI shielding, and joule heating properties than the woven structures. It was observed that, at higher carbonization temperatures, both the fabric types showed higher EMI shielding and ohmic heating properties. At 1000 °C, the nonwoven structure displayed EMI shielding effectiveness of 26.9 dB and achieved a surface temperature around 180 °C at a power supply of 5 V. However, woven structure achieved EMI shielding effectiveness of 25.4 dB and surface temperature of 124 °C. Moreover, combined woven and nonwoven structures displayed superior ohmic heating and EMI shielding results compared to individual structures.</div></div>","PeriodicalId":345,"journal":{"name":"Journal of Analytical and Applied Pyrolysis","volume":"188 ","pages":"Article 107041"},"PeriodicalIF":5.8,"publicationDate":"2025-02-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143454562","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":"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":"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":"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":"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}