Thermochimica Acta最新文献_第2页

A molecular dynamics-based study on the microstructural phase transition mechanisms of novel paraffin composite phase change materials 基于分子动力学的新型石蜡复合相变材料微观结构相变机理研究

IF 3.1 2区化学

Thermochimica Acta Pub Date : 2025-05-03 DOI: 10.1016/j.tca.2025.180018

Jintao Guo , Ying Xu , Gang Liu , Xin Nie , Tao Sun , Xiaoyan Liu

{"title":"A molecular dynamics-based study on the microstructural phase transition mechanisms of novel paraffin composite phase change materials","authors":"Jintao Guo , Ying Xu , Gang Liu , Xin Nie , Tao Sun , Xiaoyan Liu","doi":"10.1016/j.tca.2025.180018","DOIUrl":"10.1016/j.tca.2025.180018","url":null,"abstract":"<div><div>The thermodynamic mechanisms and properties of paraffin-based composite phase change materials at microscopic scale directly influence their potential applications in energy storage and conversion. This study employs molecular dynamics simulations to construct two models of composite phase change materials. Both experimental and simulation results demonstrate that, compared to two pure alkanes (n-octadecane and n-eicosane), thermal conductivity increases from 0.14 W/(m·K) to 0.31 W/(m·K) for the MOT (n-octadecane mixed with glycerol trimyristate) system and from 0.13 W/(m·K) to 0.27 W/(m·K) for the MET(n-eicosane mixed with glycerol trimyristate) system, indicating a twofold increase. Further investigation into thermodynamic properties, such as van der Waals energy, phase change temperature, and specific heat capacity, reveals microscopic interactions governing the phase transitions in the two binary composite systems. These findings enhance understanding of the molecular structural mechanisms during the phase change process in composite phase change material systems.</div></div>","PeriodicalId":23058,"journal":{"name":"Thermochimica Acta","volume":"749 ","pages":"Article 180018"},"PeriodicalIF":3.1,"publicationDate":"2025-05-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143916740","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 performance of TKX-50 solid propellant under extreme conditions TKX-50固体推进剂在极端条件下的点火和燃烧性能

IF 3.1 2区化学

Thermochimica Acta Pub Date : 2025-05-01 DOI: 10.1016/j.tca.2025.180020

Wenke Zhang , Longjin Du , Yu Zhao , Haiyang Wang , Fan Zhang , Jianzhong Liu

{"title":"Ignition and combustion performance of TKX-50 solid propellant under extreme conditions","authors":"Wenke Zhang , Longjin Du , Yu Zhao , Haiyang Wang , Fan Zhang , Jianzhong Liu","doi":"10.1016/j.tca.2025.180020","DOIUrl":"10.1016/j.tca.2025.180020","url":null,"abstract":"<div><div>To expand the applications of dihydroxylammonium 5,5′-bistetrazole-1,1′-diolate (TKX-50), a novel TKX-50 solid propellant (TP) was prepared using a TKX-50/AP/GAP composite system. The ignition and combustion performance under extreme conditions was investigated using thermogravimetric analysis and differential scanning calorimetry and a custom-designed low-temperature negative-pressure laser ignition system. The results indicated that TP samples exhibited earlier thermal decomposition onset temperatures than their individual components, with their ignition and combustion properties highly sensitive to ambient pressure and temperature. The TKX-50/AP/GAP system exhibited complex interactions that enhanced ignition performance. The incorporation of Ni and Fe catalysts further improved performance. Fe outperformed Ni under most conditions; however, Ni was more effective at low temperatures. As a result, the Ni-containing TP sample demonstrated superior ignition stability under extreme low-temperature conditions, whereas the Fe-containing TP sample proved to be more suitable for extreme low-pressure conditions.</div></div>","PeriodicalId":23058,"journal":{"name":"Thermochimica Acta","volume":"749 ","pages":"Article 180020"},"PeriodicalIF":3.1,"publicationDate":"2025-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143928042","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 comparative structural and combustion study of Al-MO/PVDF (MO=ZnO & ZnFe2O4) thermites synthesised by electrospraying and mechanical mixing 电喷涂与机械混合法制备Al-MO/PVDF （MO=ZnO & ZnFe2O4）铝热剂的结构与燃烧性能对比研究

IF 3.1 2区化学

Thermochimica Acta Pub Date : 2025-04-29 DOI: 10.1016/j.tca.2025.180019

Zhong-xuan Han , Hao Liu , Zhan-jun Yang , Yi-fan Guo , Shu-na Zhao , Mi Li , Lin Jiang , Andrei Rotaru

{"title":"A comparative structural and combustion study of Al-MO/PVDF (MO=ZnO & ZnFe2O4) thermites synthesised by electrospraying and mechanical mixing","authors":"Zhong-xuan Han , Hao Liu , Zhan-jun Yang , Yi-fan Guo , Shu-na Zhao , Mi Li , Lin Jiang , Andrei Rotaru","doi":"10.1016/j.tca.2025.180019","DOIUrl":"10.1016/j.tca.2025.180019","url":null,"abstract":"<div><div>Aluminised thermites show strong potential for energy-intensive applications, but ensuring stable nanoscale dispersion and optimising combustion performance is challenging. This study prepared Al–MO/PVDF thermites (MO = ZnO, ZnFe₂O₄) by electrospraying and mechanical mixing to compare how particle morphology and compositional uniformity affect reactivity. Electrosprayed samples formed near-spherical, submicron particles with homogeneous distributions of reactants, whereas mechanically mixed samples aggregated into larger, irregular clusters. Differential scanning calorimetry revealed sharper, staged exothermic peaks in the electrosprayed thermites, indicating enhanced reactant contact, while the mechanically mixed thermites produced broad, overlapping exotherms. X-ray diffraction showed partial amorphisation and core-shell formation under rapid solvent evaporation. Laser ignition tests demonstrated faster ignition, higher flame temperatures, and more intense combustion in electrosprayed formulations, particularly Al–ZnFe₂O₄/PVDF, which exhibited a secondary heat release (micro-explosion). Electrospray-assisted fabrication improved homogeneity and promoted rapid, high-temperature reactions for enhanced combustion performance.</div></div>","PeriodicalId":23058,"journal":{"name":"Thermochimica Acta","volume":"749 ","pages":"Article 180019"},"PeriodicalIF":3.1,"publicationDate":"2025-04-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143903736","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

Heat release behavior of aluminum particles under pure nitrogen atmosphere 纯氮气氛下铝颗粒的放热行为

IF 3.1 2区化学

Thermochimica Acta Pub Date : 2025-04-26 DOI: 10.1016/j.tca.2025.180014

Xueqin Liao , Binghong Chen , Qiaoyu Zhang , Zehao Li , Jianzhong Liu

引用次数: 0

Global atomic and group contribution models for prediction of the thermal conductivities of deep eutectic solvents 预测深共晶溶剂热导率的整体原子和基团贡献模型

IF 3.1 2区化学

Thermochimica Acta Pub Date : 2025-04-25 DOI: 10.1016/j.tca.2025.180017

Fatemeh Soltani , Reza Haghbakhsh , Sona Raeissi

引用次数: 0

Study on pyrolysis behaviors and mechanism of N-(4-hydroxy-3-methoxybenzyl)nonanamide N-（4-羟基-3-甲氧基苄基）壬胺的热解行为及机理研究

IF 3.1 2区化学

Thermochimica Acta Pub Date : 2025-04-24 DOI: 10.1016/j.tca.2025.180016

Sheng-song Li , Shuai Hou , Yong Liu , Ying Wu , Shuai Zou , De-wen Jiao , Tian Xue

{"title":"Study on pyrolysis behaviors and mechanism of N-(4-hydroxy-3-methoxybenzyl)nonanamide","authors":"Sheng-song Li , Shuai Hou , Yong Liu , Ying Wu , Shuai Zou , De-wen Jiao , Tian Xue","doi":"10.1016/j.tca.2025.180016","DOIUrl":"10.1016/j.tca.2025.180016","url":null,"abstract":"<div><div><em>N</em>-(4‑hydroxy-3-methoxybenzyl)nonanamide (PAVA) exhibits a broad spectrum of applications as a capsaicinoid in fields such as medicine, marine engineering, and riot control. Investigating its thermal stability and thermal decomposition properties is crucial for assessing the service life of PAVA-containing products, optimizing their efficiency, and evaluating the toxicity of the decomposition products. In this study, thermogravimetry/differential scanning calorimetry-Fourier transform infrared spectroscopy (TGA/DSC-FTIR) and pyrolysis-gas chromatography/mass spectrometry (PY-GC/MS) techniques were employed to investigate the pyrolysis behaviors of PAVA. A melting endotherm was observed at approximately 335.15 K (62 °C) and the extrapolated onset decomposition temperature was determined to be 534.15 K (261 °C) related to the heating rate in thermal analysis experiments. The most probable mechanism function for the thermal decomposition of PAVA was identified as G(<em>α</em>)=[(1+<em>α</em>)<sup>1/3</sup>–1]<sup>2</sup>. Furthermore, thermal pyrolysis results indicated that only pyrolysis reactions were found below 923.15 K (650 °C) under an aerobic environment, initiating between 523.15 K (250 °C) and 623.15 K (350 °C).</div></div>","PeriodicalId":23058,"journal":{"name":"Thermochimica Acta","volume":"749 ","pages":"Article 180016"},"PeriodicalIF":3.1,"publicationDate":"2025-04-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143902466","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

Synergistic flame retardant mechanism of MoO₃ and intumescent flame retardants: Insights from real-time char layer resistance monitoring MoO₃与膨胀型阻燃剂的协同阻燃机理：来自炭层电阻实时监测的见解

IF 3.1 2区化学

Thermochimica Acta Pub Date : 2025-04-23 DOI: 10.1016/j.tca.2025.180013

Baichao Zang , Baoshu Chen , Xiping Gao , Dahu Yao , Jing Chen , Chang Lu

{"title":"Synergistic flame retardant mechanism of MoO₃ and intumescent flame retardants: Insights from real-time char layer resistance monitoring","authors":"Baichao Zang , Baoshu Chen , Xiping Gao , Dahu Yao , Jing Chen , Chang Lu","doi":"10.1016/j.tca.2025.180013","DOIUrl":"10.1016/j.tca.2025.180013","url":null,"abstract":"<div><div>This study explores the synergistic flame retardant mechanism of molybdenum trioxide (MoO₃) and intumescent flame retardants (IFRs) in a styrene-butadiene-styrene (SBS) matrix using real-time resistance monitoring. By tracking the char layer resistance during combustion and combining multiple characterization techniques, we examined MoO₃’s impact on the char layer morphology. The results demonstrate that the incorporation of MoO₃ enhances the flame-retardant performance of IFR. At 1 wt % MoO₃, the UL-94 rating improves from non-classified to V-1. Thermogravime tric Analysis reveals that MoO₃ lowers the initial decomposition temperature of the material from 240 °C to 231 °C while increasing the char residue. X-ray Photoelectron Spectroscopy and Fourier transform infrared analyses confirm that MoO₃ acts as a catalyst, promoting ammonium polyphosphate decomposition and facilitating the formation of phosphate esters, which enhance the char layer's viscosity and compactness. While MoO₃ does not directly participate in char crosslinking, it accelerates char formation, improves expansion, and strengthens flame retardancy. Real-time resistance data further indicate that MoO₃ reduces char formation time and slows char layer cracking, thereby enhancing flame resistance. This study provides new insights into the MoO₃/IFR synergy and introduces a novel approach for monitoring char layer changes during combustion.</div></div>","PeriodicalId":23058,"journal":{"name":"Thermochimica Acta","volume":"749 ","pages":"Article 180013"},"PeriodicalIF":3.1,"publicationDate":"2025-04-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143887037","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

Modelling of heat conduction calorimeters. Case of a non-differential skin calorimeter 热传导量热计的建模。非差示皮肤量热计病例

IF 3.1 2区化学

Thermochimica Acta Pub Date : 2025-04-21 DOI: 10.1016/j.tca.2025.180015

Pedro Jesús Rodríguez de Rivera , Miriam Rodríguez de Rivera , Fabiola Socorro , Manuel Rodríguez de Rivera

引用次数: 0

Solubility of CO2 in aqueous solution of MDEA promoted by K2CO3 Experimental investigation and thermodynamic modeling K2CO3促进CO2在MDEA水溶液中的溶解度的实验研究和热力学模型

IF 3.1 2区化学

Thermochimica Acta Pub Date : 2025-04-17 DOI: 10.1016/j.tca.2025.179988

Mohammad Saleh Sedighi , Hassan Pahlavanzadeh , Mehdi Ardjmand , Mahdi Goharrokhi

{"title":"Solubility of CO2 in aqueous solution of MDEA promoted by K2CO3 Experimental investigation and thermodynamic modeling","authors":"Mohammad Saleh Sedighi , Hassan Pahlavanzadeh , Mehdi Ardjmand , Mahdi Goharrokhi","doi":"10.1016/j.tca.2025.179988","DOIUrl":"10.1016/j.tca.2025.179988","url":null,"abstract":"<div><div>The main objective of this study is to experimentally investigate the CO<sub>2</sub> solubility in an aqueous solution of N-methyldiethanolamine (MDEA) promoted by Potassium carbonate (K<sub>2</sub>CO<sub>3</sub>) at 303, 313, 323 Kelvin and atmospheric pressure, and to model the behavior of this system. Therefore, it comprises two main sections: experimental and modeling. The experimental section examines and compares the solubility of CO<sub>2</sub> into pure MDEA, pure K<sub>2</sub>CO<sub>3</sub>, and their mixtures. The results showed that mixed solutions (MDEA 10–30 % promoted by K<sub>2</sub>CO<sub>3</sub> 5–10 %) have higher CO<sub>2</sub> solubility compared to pure MDEA and K<sub>2</sub>CO<sub>3</sub> at most points. The experiments were carried out using an apparatus for determining gas solubility in liquid (introduced by Pahlavanzadeh et al., 2006, 2009). Based on the data obtained in the experimental section, modeling of the CO<sub>2</sub> solubility into MDEA promoted by K<sub>2</sub>CO<sub>3</sub> was performed. The CTS model (introduced by Medeiros et al., 2008, 2013) was used in this study after improvement in the electrolytic section. This model, called CTS<sup>DH</sup>, includes three parts: physical, association, and electrolyte. Using the adjustable parameters obtained in this work, the CTS<sup>DH</sup> EoS was able to provide relatively good CO<sub>2</sub> loading in a wide range of operating conditions. The average absolute deviation of model results compared to experimental data was determined to be 3.4 %.</div></div>","PeriodicalId":23058,"journal":{"name":"Thermochimica Acta","volume":"749 ","pages":"Article 179988"},"PeriodicalIF":3.1,"publicationDate":"2025-04-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143838215","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

Size-dependent phase transition dynamics in HMX crystals: Mechanistic insights from defect-mediated transformation HMX 晶体中与尺寸有关的相变动力学：缺陷介导转变的机理启示

IF 3.1 2区化学

Thermochimica Acta Pub Date : 2025-04-17 DOI: 10.1016/j.tca.2025.180012

Xingang Meng , Zhiqiang Wang , Jianping Song , Yuting Tao , Haobin Zhang , Shiliang Huang , Jie Sun , Xiong Cao , Jinjiang Xu

引用次数: 0