Thermochimica Acta最新文献_第9页

Dissolution behavior and thermodynamic study of N-ethyl-2,2-diisopropylbutylamide in fourteen mono solvents by experiments and molecular simulation 通过实验和分子模拟研究 N-乙基-2,2-二异丙基丁酰胺在十四种单溶剂中的溶解行为和热力学特性

IF 3.5 2区化学

Thermochimica Acta Pub Date : 2024-05-08 DOI: 10.1016/j.tca.2024.179762

Chaoyang Wang , Xinlei Li , Tingting Liu , You Li , Qiang Zhang , Pin Yang , Mengjie Luo , Haifang Mao , Miaomiao Jin

{"title":"Dissolution behavior and thermodynamic study of N-ethyl-2,2-diisopropylbutylamide in fourteen mono solvents by experiments and molecular simulation","authors":"Chaoyang Wang , Xinlei Li , Tingting Liu , You Li , Qiang Zhang , Pin Yang , Mengjie Luo , Haifang Mao , Miaomiao Jin","doi":"10.1016/j.tca.2024.179762","DOIUrl":"https://doi.org/10.1016/j.tca.2024.179762","url":null,"abstract":"<div>N-ethyl-2,2-diisopropylbutylamide (WS-27) is a new cooling agent with a soothing, long-lasting cooling effect, widely used in personal care and cosmetic products. The dissolution behavior of WS-27 in fourteen mono solvents (methanol, ethanol, n-propanol, isopropanol, n-butanol, n-pentanol, methyl acetate, ethyl acetate, isopropyl acetate, propyl acetate, butyl acetate, dichloromethane, cyclohexanone, and acetone) was measured using a dynamic laser monitoring method from 263.15 K to 298.15 K under 101.6 ± 1.2 kPa. In these selected solvents, the solubility of WS-27 increased with increasing temperature. The van't Hoff equation, λh equation, modified Apelblat equation, Wilson model, and NRTL (non-random two-liquid) model were applied to correlate the experimental solubility data of WS-27, and the modified Apelblat equation showed the best-fitting results. In addition, the intermolecular interactions and solvent effect were analyzed using the Hirshfeld surface analysis, molecular electrostatic potential surface analysis, and KAT-LSER model analysis to understand the dissolution behavior of WS-27. The results indicate that the solubility of WS-27 is influenced by multiple factors, and there can be other factors as well. These fundamental data can provide essential information for the crystallization and purification process of WS-27.</div>","PeriodicalId":23058,"journal":{"name":"Thermochimica Acta","volume":null,"pages":null},"PeriodicalIF":3.5,"publicationDate":"2024-05-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140909903","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}

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Isoconversional approach to quantitative assessment of reactivity under non-isothermal conditions 非等温条件下定量评估反应性的等转化方法

IF 3.5 2区化学

Thermochimica Acta Pub Date : 2024-05-06 DOI: 10.1016/j.tca.2024.179766

Andrey Galukhin

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Thermal stability of binary and ternary biodegradable polymer blends assessed by isoconversional kinetic analysis 通过等转化动力学分析评估二元和三元生物可降解聚合物混合物的热稳定性

IF 3.5 2区化学

Thermochimica Acta Pub Date : 2024-05-02 DOI: 10.1016/j.tca.2024.179761

Tibor Dubaj , Stefano Vecchio Ciprioti , Jacopo Tirillò , Fabrizio Sarasini

{"title":"Thermal stability of binary and ternary biodegradable polymer blends assessed by isoconversional kinetic analysis","authors":"Tibor Dubaj , Stefano Vecchio Ciprioti , Jacopo Tirillò , Fabrizio Sarasini","doi":"10.1016/j.tca.2024.179761","DOIUrl":"https://doi.org/10.1016/j.tca.2024.179761","url":null,"abstract":"<div>Here we report on kinetic analysis of thermal degradation of polymer blends based on incremental isoconversional method coupled with mathematical deconvolution of thermogravimetric curves based on Fraser–Suzuki peak function. The measured kinetic envelope was decomposed into contributions approximately corresponding to degradation of each constituent of a polymer blend. Kinetic parameters from isoconversional analysis were further used for estimating the effect of blending on thermal stability of the constituents. Compared to routinely used parameters such as degradation onset temperature or DTG-peak temperature, the deconvolution analysis allows to determine stability of all components in a mixture regardless of their relative content. Here we also show that deconvolution analysis can be carried out directly on integral α(T) curves, thus bypassing the work with differential data dα/dt. Isoconversional analysis of deconvoluted α(T) curves allows to calculate various parameters for assessing the potentially accelerating or inhibiting effect on thermal degradation, for example, by means of decomposition half-time t0.5. The results can be made more robust by utilizing relative criteria for stability such as t0.5(blend)/t0.5(neat polymer). Using this approach, detrimental effect of PHBV and PBAT on thermal stability of PLA above 300 °C was confirmed. On the other hand, stability of PHBV in both binary and ternary mixtures was improved compared to neat polymer.</div>","PeriodicalId":23058,"journal":{"name":"Thermochimica Acta","volume":null,"pages":null},"PeriodicalIF":3.5,"publicationDate":"2024-05-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S004060312400100X/pdfft?md5=f59d7858752d1210a5cf050455324243&pid=1-s2.0-S004060312400100X-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140822858","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

Novel insights into the problem of enthalpy and entropy convergence in thermal decomposition of coal slag using the data from non-isothermal kinetic measurements 利用非等温动力学测量数据对煤渣热分解焓熵收敛问题的新见解

IF 3.5 2区化学

Thermochimica Acta Pub Date : 2024-05-01 DOI: 10.1016/j.tca.2024.179763

Bojan Janković , Marija Janković , Ivana Smičiklas , Mihajlo Jović , Ivana Vukanac , Ana Mraković , Nebojša Manić

{"title":"Novel insights into the problem of enthalpy and entropy convergence in thermal decomposition of coal slag using the data from non-isothermal kinetic measurements","authors":"Bojan Janković , Marija Janković , Ivana Smičiklas , Mihajlo Jović , Ivana Vukanac , Ana Mraković , Nebojša Manić","doi":"10.1016/j.tca.2024.179763","DOIUrl":"https://doi.org/10.1016/j.tca.2024.179763","url":null,"abstract":"<div>This study provides insight into benefits of thermo-chemical conversion of coal slag as recovery process into value-added products. This research involves kinetic analysis of process conducted through non-isothermal thermal analysis measurements, with additional raw material characterization. Kinetic results showed that decomposition proceeds through two consecutive reactions steps (first one, including anorthite P1̅ → I1̅ phase transition, and then production of incongruent melting product (ternary system: CaO·Al2O3·2SiO2 (CAS2), where viscosity of slag changes), and second one including dehydration and formation of meta-muscovite, and subsequently, thermal disruption of muscovite de-hydroxylated phase, which proceeds with breaking of octahedral Al–O bonds), and one single-step reaction (attributed to CO-reduction of hematite to magnetite). Thermodynamic results showed an existence of physically meaningful isokinetic temperature (Tiso), which corresponds to active vibrational frequency of surroundings of SiO2 reaction site, manifested through Si‒O bond weakening by catalytic reaction of freed hydroxide ion (OH−). It was concluded that at temperature T = Tiso, the course of process loses its dependence on temperature and pressure, regulating changes between thermodynamic parameters, through enthalpy-entropy compensation (EEC) effect.</div>","PeriodicalId":23058,"journal":{"name":"Thermochimica Acta","volume":null,"pages":null},"PeriodicalIF":3.5,"publicationDate":"2024-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140823140","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

Ignition and combustion characteristics of aluminum-based fluorine-containing composite powder 铝基含氟复合粉末的点火和燃烧特性

IF 3.5 2区化学

Thermochimica Acta Pub Date : 2024-04-28 DOI: 10.1016/j.tca.2024.179757

Peini Xie, Xueqin Liao, Jianzhong Liu

引用次数: 0

The experimental study of the kinetics and modes of polymethyl methacrylate thermal degradation in argon flows 聚甲基丙烯酸甲酯在氩气流中的热降解动力学和模式的实验研究

IF 3.5 2区化学

Thermochimica Acta Pub Date : 2024-04-28 DOI: 10.1016/j.tca.2024.179756

Eugene A. Salgansky , Marina V. Salganskaya , Dmitrii O. Glushkov , Andrey O. Pleshko

引用次数: 0

Convolutional denoising for large-volume Seebeck calorimeter 用于大容积塞贝克量热计的卷积去噪技术

IF 3.5 2区化学

Thermochimica Acta Pub Date : 2024-04-27 DOI: 10.1016/j.tca.2024.179760

Wu-Shou Zhang

引用次数: 0

Synthesis and pyrolysis of polyacrylate-supported flavor precursors 聚丙烯酸酯支撑的香料前体的合成与热解

IF 3.5 2区化学

Thermochimica Acta Pub Date : 2024-04-25 DOI: 10.1016/j.tca.2024.179759

Chen Zhu , Wei-Po Jiang , Chun-Hua Liu , Liangyuan Jia , Zeng-Yang He , Jin Zhang , Peng Zou , Yuan-Yuan Zhu

{"title":"Synthesis and pyrolysis of polyacrylate-supported flavor precursors","authors":"Chen Zhu , Wei-Po Jiang , Chun-Hua Liu , Liangyuan Jia , Zeng-Yang He , Jin Zhang , Peng Zou , Yuan-Yuan Zhu","doi":"10.1016/j.tca.2024.179759","DOIUrl":"10.1016/j.tca.2024.179759","url":null,"abstract":"<div>Herein we present a novel ‘polymerization strategy’ aimed at synthesizing flavor precursors, with a focus on enhancing their thermal stability and release properties. Three volatile flavors, menthol, methyl cyclopentenolone, and ethyl maltol, are reacted with acryloyl chloride to produce corresponding vinyl monomers. These monomers undergo radical polymerization to form homopolymers (P1−P3). To improve solubility in alcohol solvents, a hydrophilic oligoethylene glycol monomer is introduced, copolymerized with the flavor containing monomers, resulting in copolymers (P4−P6). An important advantage of these polymers lies in their significantly enhanced thermal stability, exhibiting an increase of approximately 100 to 200 °°C compared to small molecular flavors. Furthermore, our methodology enables efficient release of the target flavors upon heating, as evidenced by online analyses of volatiles from pyrolysis using fixed-bed reactor combined with single photoionization mass spectrometry (FBR-SPIMS) and pyrolysis-gas chromatography-mass spectrometry (Py-GC–MS). This work represents a practical and innovative approach to improving the thermal stability of volatile flavors and elevating their release temperature, offering promising applications in high-temperature food processing and tobacco industries.</div>","PeriodicalId":23058,"journal":{"name":"Thermochimica Acta","volume":null,"pages":null},"PeriodicalIF":3.5,"publicationDate":"2024-04-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140791927","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

Oxidation kinetics of typical high FeO ferrous spinels 典型高氧化铁尖晶石的氧化动力学

IF 3.5 2区化学

Thermochimica Acta Pub Date : 2024-04-21 DOI: 10.1016/j.tca.2024.179758

Chenmei Tang , Congcong Yang , Jian Pan , Deqing Zhu , Zhengqi Guo

{"title":"Oxidation kinetics of typical high FeO ferrous spinels","authors":"Chenmei Tang , Congcong Yang , Jian Pan , Deqing Zhu , Zhengqi Guo","doi":"10.1016/j.tca.2024.179758","DOIUrl":"https://doi.org/10.1016/j.tca.2024.179758","url":null,"abstract":"<div>In this study, the isothermal oxidation kinetics of magnetite (OM), high-Mg magnetite (MM), titanomagnetite (TM), and chromite (CM) were investigated by applying thermogravimetry (TG) analysis at temperatures ranging from 1073 K to 1223 K. The results show that different high-FeO spinels possess distinct oxidizability. The oxidation process of OM in the temperature range from 1073 K to 1223 K is faster than others, followed by MM and TM. While CM exhibits the poorest oxidizability, and generally undergoes complex phase transitions. In the initial stage of oxidation, high FeO spinels have a higher oxidation rate due to the surface oxidation of spinel particles. However, the oxidation rate gradually declines in the later stages of oxidation due to increased internal diffusion resistance. The results of oxidation kinetics indicate that the initial oxidation stage of four spinels can be described as random nucleation and subsequent growth mechanism. The average apparent activation energies of the initial oxidation stage of OM, MM, TM, and CM are 25.09 kJ/mol, 32.39 kJ/mol, 58.10 kJ/mol, and 82.42 kJ/mol, respectively.</div>","PeriodicalId":23058,"journal":{"name":"Thermochimica Acta","volume":null,"pages":null},"PeriodicalIF":3.5,"publicationDate":"2024-04-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140647067","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

In-situ study on CO/CO2/H2/CH4 emissions during high temperature oxidative pyrolysis of coal via tetrahydrofuran extraction 四氢呋喃萃取法高温氧化热解煤炭过程中 CO/CO2/H2/CH4 排放的现场研究

IF 3.5 2区化学

Thermochimica Acta Pub Date : 2024-04-20 DOI: 10.1016/j.tca.2024.179742

Guolan Dou , Liying Zhang , Deming Wang , Xiaoxing Zhong , Botao Qin

{"title":"In-situ study on CO/CO2/H2/CH4 emissions during high temperature oxidative pyrolysis of coal via tetrahydrofuran extraction","authors":"Guolan Dou , Liying Zhang , Deming Wang , Xiaoxing Zhong , Botao Qin","doi":"10.1016/j.tca.2024.179742","DOIUrl":"https://doi.org/10.1016/j.tca.2024.179742","url":null,"abstract":"<div>The study examined the oxidative pyrolysis of raw and residual coals extracted with tetrahydrofuran, as well as the CO/CO2/H2/CH4 emissions at high temperatures (200∼900 °C). Tetrahydrofuran was found to extract aromatic and aliphatic hydrocarbons from lower metamorphic coal, as well as hydroxyl, increasing the specific surface area of char formed by oxidative pyrolysis of residual coal. The CO2/CO ratio was temperature dependent, and the increase period was fit by a polynomial and a linear function, with critical temperature of around 570 °C. The greater CO2/CO ratio of raw coal suggested that oxidative pyrolysis produced more CO2. The kinetic analysis showed that the change in activation energy is inconsistent with the gas production, and the gases were found to be proportionate to the specific surface area of the coal chars, implying that the char structure has a significant influence on gaseous product emissions and the coal oxidative pyrolysis at high temperatures is a diffusion-controlled heterogeneous reaction. The findings of this study could be useful for determining the status of coal fire.</div>","PeriodicalId":23058,"journal":{"name":"Thermochimica Acta","volume":null,"pages":null},"PeriodicalIF":3.5,"publicationDate":"2024-04-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140638840","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