Thermochimica Acta最新文献

Study on the factors influencing the thermal runaway hazards of styrene-acrylonitrile bulk copolymerization 苯乙烯-丙烯腈大量共聚热失控危害影响因素研究

IF 3.1 2区化学

Thermochimica Acta Pub Date : 2024-11-21 DOI: 10.1016/j.tca.2024.179912

Yang Liu , Weixin Li , Shudong Lin , Hui Liu , Zicheng Xie , Wanyan Li , Jiwen Hu , Xuefeng Gui

{"title":"Study on the factors influencing the thermal runaway hazards of styrene-acrylonitrile bulk copolymerization","authors":"Yang Liu , Weixin Li , Shudong Lin , Hui Liu , Zicheng Xie , Wanyan Li , Jiwen Hu , Xuefeng Gui","doi":"10.1016/j.tca.2024.179912","DOIUrl":"10.1016/j.tca.2024.179912","url":null,"abstract":"<div><div>The styrene-acrylonitrile bulk copolymerization reaction has a high risk of thermal runaway, but the factors influencing the thermal hazards of the reaction have not been adequately investigated. In this paper, the effects of different factors on the thermal runaway behavior of the styrene-acrylonitrile copolymerization are investigated using a combination of simulation and calorimetric testing. The simulation results indicate that increasing the proportion of styrene in the monomer feed significantly delays the onset of thermal runaway. The calorimetric results show that for di-tert-butyl peroxide (DTBP), azodiisobutyronitrile (AIBN) and tert-butyl peroxy benzoate (TBPB) initiators as examples, the TBPB-initiated copolymerization is found to have the maximum temperature-rising rate and pressure-rising rate. Under adiabatic runaway, the temperature and pressure change significantly with increasing TBPB concentration, indicating a great potential risk of thermal runaway. Calculation of kinetic parameters based on calorimetric data reveals thermal runaway mechanism.</div></div>","PeriodicalId":23058,"journal":{"name":"Thermochimica Acta","volume":"743 ","pages":"Article 179912"},"PeriodicalIF":3.1,"publicationDate":"2024-11-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142720264","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

Correlation between activation energy and reaction temperature as observed in thermal analysis kinetics 热分析动力学中观察到的活化能与反应温度之间的相关性

IF 3.1 2区化学

Thermochimica Acta Pub Date : 2024-11-20 DOI: 10.1016/j.tca.2024.179911

Sergey Vyazovkin

引用次数: 0

Enhanced production of thiophenes, pyrroles, and olefines via a catalyst-assisted pyrolysis of oil shale 通过催化剂辅助热解油页岩提高噻吩、吡咯和烯烃的产量

IF 3.1 2区化学

Thermochimica Acta Pub Date : 2024-11-19 DOI: 10.1016/j.tca.2024.179900

Zhaoyang Ren , Guojing Xu , Guangwei Geng , Junjie Wang , Zhenpeng Wang , Jian-Zheng Su , Xiang-Long Meng , Penglei Chen

{"title":"Enhanced production of thiophenes, pyrroles, and olefines via a catalyst-assisted pyrolysis of oil shale","authors":"Zhaoyang Ren , Guojing Xu , Guangwei Geng , Junjie Wang , Zhenpeng Wang , Jian-Zheng Su , Xiang-Long Meng , Penglei Chen","doi":"10.1016/j.tca.2024.179900","DOIUrl":"10.1016/j.tca.2024.179900","url":null,"abstract":"<div><div>Phosphotungstic acid/boehmite (PWA/B) is used to catalyze oil shale (OS) pyrolysis, where either the quality of thus-catalyzed pyrolyzates could be upgraded distinctly with regard to an evident removal of heteroatom-containing species and a remarkable enrichment in the content of hydrocarbons and short-chain aliphatic hydrocarbons, or the proportion of a number of valuable basic chemicals of extensive engineering/scientific interests, <em>e.g.,</em> pyrroles, thiophenes, <em>α</em>-olefines and diolefines, could be enhanced substantially. We reveal that the density/acidity of Brønsted acids of PWA/B are larger/stronger than those of Lewis acids such that their collaborate-competition actions confer it with fascinating catalytic performances. Our work likely launches new opportunities for manufacturing value-added chemical/tecton or producing high-quality petroleum-like fuel using OS as feedstock, and it provides important guidance for the design and seeking of sophisticated catalyst for OS exploitation.</div></div>","PeriodicalId":23058,"journal":{"name":"Thermochimica Acta","volume":"743 ","pages":"Article 179900"},"PeriodicalIF":3.1,"publicationDate":"2024-11-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142720263","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

Exploration of the combustion characteristic based on the pyrolysis and combustion spectral analysis of single base propellant 基于单基推进剂热解和燃烧光谱分析的燃烧特性探索

IF 3.1 2区化学

Thermochimica Acta Pub Date : 2024-11-16 DOI: 10.1016/j.tca.2024.179901

Le Wang , Huiming Sun , Quanwei Li , Bin Fei , Renming Pan , Xia Zhou

{"title":"Exploration of the combustion characteristic based on the pyrolysis and combustion spectral analysis of single base propellant","authors":"Le Wang , Huiming Sun , Quanwei Li , Bin Fei , Renming Pan , Xia Zhou","doi":"10.1016/j.tca.2024.179901","DOIUrl":"10.1016/j.tca.2024.179901","url":null,"abstract":"<div><div>The pyrolysis and combustion of gunpowder are inseparable. To explore the risk characteristics of single base propellant, the pyrolysis kinetics and spectral information of single base propellant during combustion were studied in this work. Notably, with an increased heating rate, the exothermic peak shifts to higher temperatures, and the exothermic rate intensifies during the pyrolysis process, resulting in an incomplete reaction and the formation of residues. The reaction of single base propellant encompasses decomposition stage and multiple level reactions, it is phase boundary reaction mechanism. NO is generated firstly at 441.108 K and is identified as the most influential substance in facilitating the transition from pyrolysis to combustion. It causes intensified molecular chain breakage, CO, NH<sub>3</sub>, H<sub>2</sub>O, HCN, C<sub>x</sub>H<sub>y</sub>, NO, CO<sub>2</sub> are generated. The combustion process results in the destruction of the flocculent structure and amorphous regions within single base propellant, leading to a relatively smooth particle surface, reduced porosity, and structural collapse. Moreover, the combustion optical spectrum of single base propellant has a distinct characteristic absorptions at 589 nm, 767 nm, and 770 nm, corresponding to Na and K, respectively. The spectrals can be effectively discerned within 15 ms. During the from pyrolysis to combustion of the single base propellant, the reaction mechanism, spectral band and intensity provide valuable indicators for anticipating potential accidental combustion hazards.</div></div>","PeriodicalId":23058,"journal":{"name":"Thermochimica Acta","volume":"743 ","pages":"Article 179901"},"PeriodicalIF":3.1,"publicationDate":"2024-11-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142720266","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

Sustainable humification of food waste slurry through thermally activated persulfate oxidation 通过热激活过硫酸盐氧化技术实现厨余泥浆的可持续腐殖化

IF 3.1 2区化学

Thermochimica Acta Pub Date : 2024-11-10 DOI: 10.1016/j.tca.2024.179898

Jun Zhang , Hanbang Wang , Qinglin Zheng , Jianhui Zhi , Lianghu Su

{"title":"Sustainable humification of food waste slurry through thermally activated persulfate oxidation","authors":"Jun Zhang , Hanbang Wang , Qinglin Zheng , Jianhui Zhi , Lianghu Su","doi":"10.1016/j.tca.2024.179898","DOIUrl":"10.1016/j.tca.2024.179898","url":null,"abstract":"<div><div>This study introduces a thermoanalytical approach utilizing sodium persulfate (PS) to expedite the humification of food waste (FW) through advanced oxidation processes (AOPs). The method harnesses heat-induced free radicals to break down complex organic compounds into simpler forms, leading to the formation of humic substances. We conducted an analysis of changes in soluble chemical oxygen demand (SCOD), dissolved organic carbon (DOC), ammonia nitrogen, soluble proteins, and sugars, employing advanced techniques such as three-dimensional fluorescence spectroscopy, Fourier transform infrared (FT-IR) spectroscopy, and scanning electron microscopy (SEM). The findings indicate that the activation of PS at 70 °C effectively increases SCOD and DOC levels, converts proteins into soluble forms, and enhances NH<sub>4</sub><sup>+</sup>-N content. This study, which focuses on the utilization of thermal methods, affirms that the thermal activation of persulfate (PS) significantly boosts the humification of food waste (FW), presenting a sustainable approach for waste management and resource recovery.</div></div>","PeriodicalId":23058,"journal":{"name":"Thermochimica Acta","volume":"742 ","pages":"Article 179898"},"PeriodicalIF":3.1,"publicationDate":"2024-11-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142658910","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

Molecular dynamics simulation of combustion reaction process and products of oxygen-containing functional groups in coal based on Machine Learning Potential 基于机器学习潜能的煤中含氧官能团燃烧反应过程及产物的分子动力学模拟

IF 3.1 2区化学

Thermochimica Acta Pub Date : 2024-11-10 DOI: 10.1016/j.tca.2024.179891

Jinzhang Jia , Yumo Wu , Dan Zhao , Fengxiao Wang , Dongming Wang , Qiang Yang , Yinghuan Xing , Shan Lu

{"title":"Molecular dynamics simulation of combustion reaction process and products of oxygen-containing functional groups in coal based on Machine Learning Potential","authors":"Jinzhang Jia , Yumo Wu , Dan Zhao , Fengxiao Wang , Dongming Wang , Qiang Yang , Yinghuan Xing , Shan Lu","doi":"10.1016/j.tca.2024.179891","DOIUrl":"10.1016/j.tca.2024.179891","url":null,"abstract":"<div><div>Oxygen-containing functional groups are the main heat source of coal spontaneous combustion, but their complex reaction pathways and microscopic mechanisms are still unclear. In this study, the molecular dynamics simulation of the composite combustion reaction model system with four oxygen-containing functional groups was conducted using the Machine Learning (ML) potential force field. The results showed that the stability order of these four oxygen-containing functional groups in the combustion reaction system is as follows: ‒OH < ‒COOH < ‒C‒O < ‒C = O. These simulation findings align with those obtained from in-situ FTIR experiments, thereby validating the accuracy of the ML potential force field. Notably, ‒C‒O exhibits the highest tendency for CO<sub>2</sub> conversion (58.57 %); ‒COOH displays the highest tendency for H<sub>2</sub>O conversion (45.00 %); and ‒OH demonstrates the highest tendency for CO conversion (59.17 %). The essence of the oxidative combustion reaction pathway involving oxygen-containing functional groups lies in the heat accumulation resulting from the oxidative dehydrogenation effect.</div></div>","PeriodicalId":23058,"journal":{"name":"Thermochimica Acta","volume":"742 ","pages":"Article 179891"},"PeriodicalIF":3.1,"publicationDate":"2024-11-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142658918","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 of industrial hemp biomass from contaminated soil phytoremediation: Kinetics, modelling transport phenomena and biochar-based metal reduction 受污染土壤植物修复中工业大麻生物质的热解：动力学、模拟迁移现象和基于生物炭的金属还原

IF 3.1 2区化学

Thermochimica Acta Pub Date : 2024-11-09 DOI: 10.1016/j.tca.2024.179899

Jure Voglar , Anže Prašnikar , Konstantin Moser , Elisa Carlon , Manuel Schwabl , Blaž Likozar

{"title":"Pyrolysis of industrial hemp biomass from contaminated soil phytoremediation: Kinetics, modelling transport phenomena and biochar-based metal reduction","authors":"Jure Voglar , Anže Prašnikar , Konstantin Moser , Elisa Carlon , Manuel Schwabl , Blaž Likozar","doi":"10.1016/j.tca.2024.179899","DOIUrl":"10.1016/j.tca.2024.179899","url":null,"abstract":"<div><div>Phytoremediation is the use of vegetation for the <em>in situ</em> treatment of contaminated environments. After plants have been used for phytoremediation of soils, their biomass can be used for example as value-added products or converted by thermochemical processes. Large-scale application of pyrolysis technology for phytoremediation biomass requires accurate predictive kinetic models and a characterization of the toxicity of the materials produced. The pyrolysis of industrial hemp (<em>Cannabis sativa</em> L.) was investigated on a laboratory scale by varying the process conditions and accurately modelled by considering four pseudo-components with first reaction order. The average value of the coefficients of determination is 0.9980. Biomass and biochar were characterized and the main components of the gas phase were monitored. We found Cd, Pb, and Zn in the roots, although in lower amounts than in the soil. Especially the leaves and stems showed negligible traces of these elements, so that these parts can be used directly, even if the hemp was grown on the polluted soil. After pyrolysis, the concentration of pollutants in the solid fraction decreased, which could be attributed to the reduction of metal oxides (or salts) to elemental form and subsequent evaporation. This pyrolysis process has the potential to treat heavy metal-rich biomass, with gas phase purification via condensation, yielding agricultural-grade biochar, CO-rich gas and a highly concentrated heavy metal stream in absorbent material.</div></div>","PeriodicalId":23058,"journal":{"name":"Thermochimica Acta","volume":"742 ","pages":"Article 179899"},"PeriodicalIF":3.1,"publicationDate":"2024-11-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142658911","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

Effects of Cu(OH)F nanoparticles on the thermal oxidation and ignition characteristics of micron-sized Al powder 纳米 Cu(OH)F 粒子对微米级铝粉热氧化和点火特性的影响

IF 3.1 2区化学

Thermochimica Acta Pub Date : 2024-11-08 DOI: 10.1016/j.tca.2024.179896

Jiaming Liu , Xinwen Ma , Wenhao Wang , Weiduo Fei , Xiandie Zhang , Xiang Ke , Xiang Zhou

引用次数: 0

Non-isothermal kinetic analysis of phase transformations in Fe-Co-V-Mo semi-hard magnetic alloy Fe-Co-V-Mo半硬磁性合金相变的非等温动力学分析

IF 3.1 2区化学

Thermochimica Acta Pub Date : 2024-11-06 DOI: 10.1016/j.tca.2024.179897

Maryam Kamali-Ardakani , Alireza Mashreghi , Saeed Hasani , Saeed Sadeghpour

{"title":"Non-isothermal kinetic analysis of phase transformations in Fe-Co-V-Mo semi-hard magnetic alloy","authors":"Maryam Kamali-Ardakani , Alireza Mashreghi , Saeed Hasani , Saeed Sadeghpour","doi":"10.1016/j.tca.2024.179897","DOIUrl":"10.1016/j.tca.2024.179897","url":null,"abstract":"<div><div>In this study, the non-isothermal kinetics and phase transformations within the Fe-Co-V-Mo alloy were investigated. Four distinct transformations were identified: disorder → order (T<sub>1</sub>), first-stage polymorphic (T<sub>2</sub>), order → disorder (T<sub>3</sub>), and second-stage polymorphic (T<sub>4</sub>). The activation energy (<em>E</em>) for each transformation was determined using isoconversional methods. Fitting model were employed to calculate the kinetic triplets, confirming that all transformations follow the Avrami model. The Johnson-Mehl-Avrami (JMA) and Šesták-Berggren (SB) models were used to determine other kinetic parameters (<em>n, M</em>, and <em>N</em>). The findings suggest that the growth mechanisms for transformations T<sub>3</sub> and T<sub>4</sub> are interface-controlled, whereas transformation T<sub>2</sub> is diffusion-controlled. Consequently, the A3/2 and A3 mechanisms were identified as predominant mechanisms for transformations T<sub>2</sub> and T<sub>4</sub>, respectively. Additionally, transformation T<sub>3</sub> follows the A3 mechanism at heating rates of 10 and 20 K/min, and the A2 mechanism at 30 K/min. Kinetic analysis revealed that the addition of Mo in Fe-Co-V alloys, acting as a ferrite (<em>α</em>) stabilizer, decreases the onset temperatures of transformations T<sub>1</sub> and T<sub>3</sub>. Conversely, it increases those of transformations T<sub>2</sub> and T<sub>4</sub>. Furthermore, Mo influences the reduction of <em>E</em> associated with transformation T<sub>3</sub>.</div></div>","PeriodicalId":23058,"journal":{"name":"Thermochimica Acta","volume":"742 ","pages":"Article 179897"},"PeriodicalIF":3.1,"publicationDate":"2024-11-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142658909","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

Study of the hydrothermal stability of leather tanned with vegetable extracts using an isometric method 用等距法研究用植物提取物鞣制的皮革的水热稳定性

IF 3.1 2区化学

Thermochimica Acta Pub Date : 2024-11-02 DOI: 10.1016/j.tca.2024.179893

Josep Maria Morera , Esther Bartolí , Bernat Esteban

引用次数: 0