Journal of Analytical and Applied Pyrolysis最新文献

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Effect of calcination temperature of red mud POC and hydrothermal pretreatment of wet sludge on syngas quality
IF 5.8 2区 化学
Journal of Analytical and Applied Pyrolysis Pub Date : 2025-02-03 DOI: 10.1016/j.jaap.2025.106993
Zewen An , Jialu Li , Kun Wang , Xiaoying Yuan , Cuiping Wang , Qingjie Guo
{"title":"Effect of calcination temperature of red mud POC and hydrothermal pretreatment of wet sludge on syngas quality","authors":"Zewen An ,&nbsp;Jialu Li ,&nbsp;Kun Wang ,&nbsp;Xiaoying Yuan ,&nbsp;Cuiping Wang ,&nbsp;Qingjie Guo","doi":"10.1016/j.jaap.2025.106993","DOIUrl":"10.1016/j.jaap.2025.106993","url":null,"abstract":"<div><div>CaMn<sub>0.5</sub>Fe<sub>0.5</sub>O<sub>3-δ</sub>-type perovskite oxygen carriers (POCs) were prepared using red mud as the main raw material and configuring certain ratios of calcium and manganese elements followed by calcination under different temperatures. A series of experiments were conducted in a fixed bed reactor to prepare hydrogen-rich syngas from municipal wet sludge chemical looping gasification (CLG). The results showed that the calcination temperature has an important influence on the oxygen storage capacity of the modified red mud perovskite oxygen carrier. With the increase of calcination temperature, the oxygen decoupling capacity of the oxygen carrier continues to improve, but the catalytic performance continues to weaken. Compared with the POCs calcined at 1050 ℃ and 950 ℃, the quality of hydrogen-rich gas prepared by the POC calcined at 850 ℃ was better, with a hydrogen gas volume fraction of 44.7 %, exceeding the theoretical value of converting hydrogen elements contained in dry sludge into hydrogen gas. The lower calcination temperature makes POC have larger specific surface area and better catalytic performance, which is conducive to the catalytic reforming of gas components such as CH<sub>4</sub> and CO. The hydrothermal pretreatment of sludge is beneficial to improve the specific surface area of sludge and thus to improve the quality of syngas. The syngas hydrogen gas volume fraction reached 59.9 % using the POC calcined at 850 ℃ with sludge hydrothermal pretreatment at 250 ℃, and the syngas calorific value reached 13.47 MJ/Nm³ . By balancing the carbon and hydrogen elements transferring after the wet sludge gasification, part of sludge moisture participated in the carbon gasification and methane reforming reactions, thereby increasing the hydrogen content in syngas. The study is of guiding significance for the selection of oxygen carriers and fuel pretreatment in CLG of wet sludge.</div></div>","PeriodicalId":345,"journal":{"name":"Journal of Analytical and Applied Pyrolysis","volume":"187 ","pages":"Article 106993"},"PeriodicalIF":5.8,"publicationDate":"2025-02-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143161474","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}
引用次数: 0
Efficient styrene removal from refuse-derived fuel pyrolysis oil using waste hydroprocessing catalysts
IF 5.8 2区 化学
Journal of Analytical and Applied Pyrolysis Pub Date : 2025-02-01 DOI: 10.1016/j.jaap.2025.106992
Sergio Cañete , Sergio David González-Egido , Laura Faba , Salvador Ordóñez
{"title":"Efficient styrene removal from refuse-derived fuel pyrolysis oil using waste hydroprocessing catalysts","authors":"Sergio Cañete ,&nbsp;Sergio David González-Egido ,&nbsp;Laura Faba ,&nbsp;Salvador Ordóñez","doi":"10.1016/j.jaap.2025.106992","DOIUrl":"10.1016/j.jaap.2025.106992","url":null,"abstract":"<div><div>This study demonstrates that deactivated catalysts discarded by the hydroprocessing industry are effective for the partial hydrogenation of refuse-derived fuel pyrolysis oil. Both NiMo and CoMo catalysts exhibited high activity, reducing the styrene content of this oil by almost 85 %, which improves the oil processability in oil-refining facilities, as styrene is the main gum precursor in these operations. The process is optimized at 200ºC, a temperature significantly lower than those typically proposed for such treatments. Experimental results confirm that sulphur activates the metals and that the partial blockage of the alumina’s acidic sites by coke prevents undesired condensations, which would otherwise lead to rapid catalyst deactivation. This research demonstrates the feasibility of using waste (deactivated catalysts) to enhance the stability of a waste-derived raw material (refuse-derived fuel pyrolysis oil), thereby boosting its upgrading potential and supporting pyrolysis as a key player in the Circular Economy.</div></div>","PeriodicalId":345,"journal":{"name":"Journal of Analytical and Applied Pyrolysis","volume":"187 ","pages":"Article 106992"},"PeriodicalIF":5.8,"publicationDate":"2025-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143161475","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}
引用次数: 0
Experimental study on feasibility of using delayed coking process for conversion of high acidic crude oil
IF 5.8 2区 化学
Journal of Analytical and Applied Pyrolysis Pub Date : 2025-01-31 DOI: 10.1016/j.jaap.2025.106991
Pradeep PR, Shahil Siddiqui, Shivam A. Dixit, Satyen Kumar Das, Amardeep Singh, Sarvesh Kumar, Madhusudan Sau, Alok Sharma
{"title":"Experimental study on feasibility of using delayed coking process for conversion of high acidic crude oil","authors":"Pradeep PR,&nbsp;Shahil Siddiqui,&nbsp;Shivam A. Dixit,&nbsp;Satyen Kumar Das,&nbsp;Amardeep Singh,&nbsp;Sarvesh Kumar,&nbsp;Madhusudan Sau,&nbsp;Alok Sharma","doi":"10.1016/j.jaap.2025.106991","DOIUrl":"10.1016/j.jaap.2025.106991","url":null,"abstract":"<div><div>Processing crude oils with high Total Acid Number (TAN) requires hardware modifications, especially metallurgy of various units in the petroleum refinery. Therefore, a process scheme has been devised to use the petroleum refinery's Delayed Coker Unit (DCU) to process the high TAN crude without major modifications in other units and eliminate the need for atmospheric and vacuum fractionators. In this study, high TAN crude has been characterized by various analytical techniques such as FTIR, TGA, and XRF, as well as a distribution of the TAN in various boiling ranges of the crude oil. The thermal decomposition behaviour of high TAN crude has been studied via TGA/DTG analysis using iso-conversional methods. Kissinger-Akahira-Sunose (KAS), Tang, and Starink methods were used for kinetic parameter estimation. Bench scale microreactor thermal cracking experiments were carried out using high TAN crude. It was found that temperature plays a crucial role in reducing the TAN of liquid products, and it was established that the reduction of TAN from high values of ∼2 mgKOH/g to lower values of ∼0.4 mgKOH/g is feasible using Delayed Coking. Bench-scale experiments also elucidated the impacts of temperature on product yields. Based on these, pilot-scale experimentation in a 1 bbl/day Delayed Coker Pilot Plant was also carried out to simulate commercial DCU operations using high TAN crude as the feedstock. The results of bench scale experiment were validated in the pilot scale in terms of reduction in acidity of the cracked products and product yields.</div></div>","PeriodicalId":345,"journal":{"name":"Journal of Analytical and Applied Pyrolysis","volume":"187 ","pages":"Article 106991"},"PeriodicalIF":5.8,"publicationDate":"2025-01-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143334435","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}
引用次数: 0
A bibliographic study of biochar and hydrochar: Differences and similarities
IF 5.8 2区 化学
Journal of Analytical and Applied Pyrolysis Pub Date : 2025-01-31 DOI: 10.1016/j.jaap.2025.106985
Paolo Cognigni , Cristina Leonelli , Mario Berrettoni
{"title":"A bibliographic study of biochar and hydrochar: Differences and similarities","authors":"Paolo Cognigni ,&nbsp;Cristina Leonelli ,&nbsp;Mario Berrettoni","doi":"10.1016/j.jaap.2025.106985","DOIUrl":"10.1016/j.jaap.2025.106985","url":null,"abstract":"<div><div>Biomass conversion by thermochemical processes has gained increasing interest due to its carbon-neutral and/or carbon-negative effect. The most common thermochemical approach is pyrolysis, which results in the production of biochar, a well-known carbon-rich material with properties comparable to those of materials derived from fossil sources. In the last decade, hydrothermal carbonization of biomass has attracted attention due to its simple requirements, low cost and lower temperatures, producing a carbon-rich material called hydrochar. This bibliographical study, based on the Scopus database and focused on the last 5 years, without forgetting earlier articles, aims to define the main differences between the two processes and the physico-chemical properties of each char, to summarise the main techniques for their characterisation and to highlight the areas of application according to their properties. This review suggests that it would be strategic to distinguish between the terms hydrochar and biochar to ensure efficient characterisation and appropriate application.</div></div>","PeriodicalId":345,"journal":{"name":"Journal of Analytical and Applied Pyrolysis","volume":"187 ","pages":"Article 106985"},"PeriodicalIF":5.8,"publicationDate":"2025-01-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143161476","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Enhancing plastic pyrolysis for carbon nanotubes synthesis through machine learning integration: A review
IF 5.8 2区 化学
Journal of Analytical and Applied Pyrolysis Pub Date : 2025-01-30 DOI: 10.1016/j.jaap.2025.106989
Kah Yee Loke , Xiu Xian Lim , Mohd Azam Osman , Siew Chun Low , Wen-Da Oh
{"title":"Enhancing plastic pyrolysis for carbon nanotubes synthesis through machine learning integration: A review","authors":"Kah Yee Loke ,&nbsp;Xiu Xian Lim ,&nbsp;Mohd Azam Osman ,&nbsp;Siew Chun Low ,&nbsp;Wen-Da Oh","doi":"10.1016/j.jaap.2025.106989","DOIUrl":"10.1016/j.jaap.2025.106989","url":null,"abstract":"<div><div>The extensive use of plastic in daily life poses significant risks to the environment in recent years. Thus, transforming plastic waste into a valuable resource is essential to accomplish Sustainable Development Goal (SDG) 11: Sustainable Cities and Communities and SDG 12: Responsible Consumption and Production. The pyrolysis process as an alternative solution is proposed for the conversion of plastic waste into products such as oils, gases, and chars. A search on the Scopus database yielded 355 studies since 2021 on \"pyrolysis using machine learning (ML)\". This study highlights the application of ML techniques to enhance predictive modelling in plastic pyrolysis processes. ML has been effectively implemented in various aspects of plastic pyrolysis. However, its application in the production of carbon nanotubes (CNTs) has still not been fully explored. Various ML methods such as regression, decision trees, artificial neural networks (ANN), support vector machines (SVM), Random Forest (RF), Gradient Boosting Regressor (GBR), eXtreme Gradient Boosting (XGBoost), AdaBoost, and Stochastic Gradient Descent (SGD) are reviewed in terms of their effectiveness in predicting pyrolysis outcomes, considering different feedstock types, dataset sizes, and input/output variables. The study also addresses current challenges and prospects, focusing on the production of CNTs from plastic waste and optimizing pyrolysis conditions. In conclusion, integrating ML into plastic pyrolysis processes enhances both process efficiency and economic viability.</div></div>","PeriodicalId":345,"journal":{"name":"Journal of Analytical and Applied Pyrolysis","volume":"187 ","pages":"Article 106989"},"PeriodicalIF":5.8,"publicationDate":"2025-01-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143379432","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}
引用次数: 0
Analysis of component interaction in beech wood pyrolysis by native mixing with mildly invasive pretreatments
IF 5.8 2区 化学
Journal of Analytical and Applied Pyrolysis Pub Date : 2025-01-29 DOI: 10.1016/j.jaap.2025.106988
Carmen Branca , Colomba Di Blasi
{"title":"Analysis of component interaction in beech wood pyrolysis by native mixing with mildly invasive pretreatments","authors":"Carmen Branca ,&nbsp;Colomba Di Blasi","doi":"10.1016/j.jaap.2025.106988","DOIUrl":"10.1016/j.jaap.2025.106988","url":null,"abstract":"<div><div>Component interactions in biomass pyrolysis are often investigated through native mixtures obtained by partially destructive chemical pretreatments. In this study, mild pretreatments (washing and washing-torrefaction) are applied to beech wood. They are apt to preserve the main chemical structure of the constituents and the role of their mutual bonds in pyrolysis and to reduce or eliminate the overlap between hemicellulose and cellulose decomposition. Then, exploiting recently available lignin data and model fitting, decomposition kinetics of natural cellulose and hemicellulose is clearly identified and determined. The activation energies (157 and 170 kJ/mol) for the two hemicellulose reactions are not affected by pretreatments. Moreover, that for the single stage of cellulose decomposition is weakly modified (from 200 to 222 kJ/mol) only by washing. The interactions and the possible synergies among components always give rise to char yields lower (factors around 2–3) than those observed from model compounds or chemically isolated ones and remarkable different conversion dynamics. These findings indicate that mixing approaches, not fully incorporating component interactions, are not quantitatively accurate. Primary decomposition mechanisms of more general validity, accounting for quantities, properties and mutual interactions of natural components, are also the first requirement for accurate modeling of secondary reaction processes within the complex microporous structure of wood.</div></div>","PeriodicalId":345,"journal":{"name":"Journal of Analytical and Applied Pyrolysis","volume":"187 ","pages":"Article 106988"},"PeriodicalIF":5.8,"publicationDate":"2025-01-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143162275","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Hydrothermal carbonization of combined sodium citrate-thermal pretreated sewage sludge for the production of low-nitrogen clean solid fuels
IF 5.8 2区 化学
Journal of Analytical and Applied Pyrolysis Pub Date : 2025-01-28 DOI: 10.1016/j.jaap.2025.106987
Yue Wang , Le Gou , Liyi Dai , Yuanyuan Wang
{"title":"Hydrothermal carbonization of combined sodium citrate-thermal pretreated sewage sludge for the production of low-nitrogen clean solid fuels","authors":"Yue Wang ,&nbsp;Le Gou ,&nbsp;Liyi Dai ,&nbsp;Yuanyuan Wang","doi":"10.1016/j.jaap.2025.106987","DOIUrl":"10.1016/j.jaap.2025.106987","url":null,"abstract":"<div><div>The high nitrogen content of hydrochar produced from the hydrothermal carbonization (HTC) of sewage sludge (SS) leads to significant NO<sub>x</sub> emissions when used as a solid fuel. To reduce the nitrogen content in hydrochar, extracellular polymeric substances (EPS) and cellular structures that hinder nitrogen migration during HTC of SS must be disrupted. Sodium citrate-thermal (SC-T) combined pretreatment has been shown to effectively break down the EPS and cell structure, resulting in the release and hydrolysis of organic matter. Therefore, the combination of SC-T and HTC is a novel strategy to produce low-nitrogen hydrochar. The results showed that SS pretreated under optimal conditions (0.7 g SC/g SS, heated at 121 °C for 2 h) and then treated at 240 °C for 1 h during HTC achieved the lowest nitrogen content (0.94 wt%). This provides a new method to produce low nitrogen and high quality hydrochar for solid fuels.</div></div>","PeriodicalId":345,"journal":{"name":"Journal of Analytical and Applied Pyrolysis","volume":"187 ","pages":"Article 106987"},"PeriodicalIF":5.8,"publicationDate":"2025-01-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143162274","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}
引用次数: 0
Effect of heavy medium separation on the chemical structure and pyrolysis characteristics of Shenfu coal: Insights from FT-IR, XRD, and TG-DTG analysis
IF 5.8 2区 化学
Journal of Analytical and Applied Pyrolysis Pub Date : 2025-01-28 DOI: 10.1016/j.jaap.2025.106975
Shucheng Liu , Haojie Yang , Keli Zhu , Fugui Liu , Liang Zhao , Hongyu Zhao , Ming Zeng , Zhijun Ma
{"title":"Effect of heavy medium separation on the chemical structure and pyrolysis characteristics of Shenfu coal: Insights from FT-IR, XRD, and TG-DTG analysis","authors":"Shucheng Liu ,&nbsp;Haojie Yang ,&nbsp;Keli Zhu ,&nbsp;Fugui Liu ,&nbsp;Liang Zhao ,&nbsp;Hongyu Zhao ,&nbsp;Ming Zeng ,&nbsp;Zhijun Ma","doi":"10.1016/j.jaap.2025.106975","DOIUrl":"10.1016/j.jaap.2025.106975","url":null,"abstract":"<div><div>Coal preparation processing is an increasingly significant avenue for clean coal technology. However, the impact of the heavy media separation on the structure, pyrolysis characteristics, and product distribution has been relatively underexplored. This study utilized raw, clean, and tailing coal samples from dense medium coal preparation plants in the Yulin region, supplemented with samples subjected to acid washing. The changes in chemical structure and pyrolysis product distribution were studied by employing FT-IR, XRD, and TG-DTG. The results reveal that heavy media separation is an effective coal ash reduction and desulfurization method. Regarding the coal sample explored in this study, the desulphurization and deash ratio was 63.54 % and 72.33 % for clean coal. This is consistent with the change in the peak intensity of minerals in the infrared spectrum. Further analysis of the infrared structural parameters suggests that heavy media separation contributes to increased polycyclic aromatic hydrocarbon and heavy components in tailing coal to a certain degree. The high ash content also hampers heat and mass transfer processes, decreasing pyrolysis reactivity. Notably, the order of dry and ash-free yield of total volatile matter during the pyrolysis process is as follows: TC &gt; RC &gt; CC &gt; DC. This sequence corresponds with dry and ash-free weight loss observed in TG analyses. A possible mechanism model has been proposed to explain the distribution of pyrolysis products. While greater amounts of oil and gas resources can be generated during the pyrolysis of tailing coal, it also needs much more energy. Therefore, another challenge arises: finding an equilibrium point for the optimal inorganic mineral content that balances the yield of oil-gas products with the energy input.</div></div>","PeriodicalId":345,"journal":{"name":"Journal of Analytical and Applied Pyrolysis","volume":"186 ","pages":"Article 106975"},"PeriodicalIF":5.8,"publicationDate":"2025-01-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143174285","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}
引用次数: 0
Insight into fast infrared-assisted and coal rank on pyrolysis kinetics and products distribution
IF 5.8 2区 化学
Journal of Analytical and Applied Pyrolysis Pub Date : 2025-01-27 DOI: 10.1016/j.jaap.2025.106986
Shuai Li , Yongfu Zeng , Rui Qu , Moshan Li , Youcai Ma , Xin Jia , Jianglong Yu , Zhaoming Xie , Changyuan Tao , Zuohua Liu , Erfeng Hu
{"title":"Insight into fast infrared-assisted and coal rank on pyrolysis kinetics and products distribution","authors":"Shuai Li ,&nbsp;Yongfu Zeng ,&nbsp;Rui Qu ,&nbsp;Moshan Li ,&nbsp;Youcai Ma ,&nbsp;Xin Jia ,&nbsp;Jianglong Yu ,&nbsp;Zhaoming Xie ,&nbsp;Changyuan Tao ,&nbsp;Zuohua Liu ,&nbsp;Erfeng Hu","doi":"10.1016/j.jaap.2025.106986","DOIUrl":"10.1016/j.jaap.2025.106986","url":null,"abstract":"<div><div>An infrared rapid heating reactor was employed to investigate the effect of coal rank on pyrolysis product distribution and pyrolysis behavior among different coals. The dynamic analysis demonstrated that the average E<sub>α</sub> decreased with the coal rank increased, with values of 438.89 kJ/mol for lignite (LGC), 388.83 kJ/mol for long flame coal (LFC), and 338.20 kJ/mol for lean coal (LNC). The tar yields of LGC, LFC and LNC increased initially and then decreased. Notably, the LGC yield reached the highest yield of 23.20 % at 700 °C, but LFC and LNC got the maximum yields at 600 °C with yields of 13.10 % and 5.10 %, respectively. GC-MS analysis revealed that hydrocarbon content in pyrolysis tar increased with coal rank. Specifically, LGC exhibited a hydrocarbon content of 39.13 %, LFC showed 48.44 %, and LNC reached 57.86 %. Different coals displayed distinct pyrolysis mechanisms, with LGC generating H<sub>2</sub> and CH<sub>4</sub> through the breaking of straight and branched aromatic hydrocarbons at low temperatures, whereas LNC produced these gases through the cracking and condensation of aromatic rings. Raman spectroscopy revealed that LGC exhibited a higher content of aromatic hydrocarbons in char compared to LFC and LNC.</div></div>","PeriodicalId":345,"journal":{"name":"Journal of Analytical and Applied Pyrolysis","volume":"187 ","pages":"Article 106986"},"PeriodicalIF":5.8,"publicationDate":"2025-01-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143162276","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}
引用次数: 0
Pyrolysis mechanism of palmityl alcohol: combined with experiments, reaction molecular dynamics, and density functional theory simulation
IF 5.8 2区 化学
Journal of Analytical and Applied Pyrolysis Pub Date : 2025-01-25 DOI: 10.1016/j.jaap.2025.106983
Yutong Chen , Yue Tian , Meng Qi , Chi-Min Shu , Yi Liu
{"title":"Pyrolysis mechanism of palmityl alcohol: combined with experiments, reaction molecular dynamics, and density functional theory simulation","authors":"Yutong Chen ,&nbsp;Yue Tian ,&nbsp;Meng Qi ,&nbsp;Chi-Min Shu ,&nbsp;Yi Liu","doi":"10.1016/j.jaap.2025.106983","DOIUrl":"10.1016/j.jaap.2025.106983","url":null,"abstract":"<div><div>Long-chain fatty alcohols (LCFAs) are often utilized as sustainable organic phase change materials in thermal energy storage systems, owing to their excellent biodegradability. However, in the medium and high temperature energy storage systems, these materials may undergo thermal decomposition at high temperatures, which challenges their safe application in high-temperature energy storage systems. In this study, the pyrolysis behavior of palmityl alcohol was investigated using thermal analysis experiments, DFT calculation, and ReaxFF-MD simulation. The experimental results revealed that the kinetic model of palmityl alcohol pyrolysis was governed by a three-dimensional phase boundary, with an average apparent activation energy of 105 kJ/mol. The main products of palm alcohol pyrolysis include C<sub>2</sub>H<sub>4</sub>, CH<sub>4</sub>, H<sub>2</sub>, C<sub>2</sub>H<sub>2</sub>, CO<sub>2</sub>, and H<sub>2</sub>O. The simulation results showed that the thermal decomposition of palmityl alcohol initiated with the dissociation of C-C bonds and the dehydration condensation of terminal hydroxyl groups. Furthermore, the hydrogen extraction reaction was enhanced by the formation of stable products such as methane and hydrogen, generated through the interaction of carbonyl oxygen radicals and propenyl radicals from the rearrangement of C<img>O bonds. This study provides theoretical support for the safe application of LCFA in high-temperature environments.</div></div>","PeriodicalId":345,"journal":{"name":"Journal of Analytical and Applied Pyrolysis","volume":"186 ","pages":"Article 106983"},"PeriodicalIF":5.8,"publicationDate":"2025-01-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143174168","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}
引用次数: 0
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