Chemical Thermodynamics and Thermal Analysis最新文献_第10页

Pyrolysis kinetics-dependent suitability of Al-based MOFs (CAU-10) for controlling amorphous γ-Al2O3 generation 基于热解动力学的al基MOFs （CAU-10）控制非晶γ-Al2O3生成的适用性

Chemical Thermodynamics and Thermal Analysis Pub Date : 2025-06-01 Epub Date: 2025-02-16 DOI: 10.1016/j.ctta.2025.100175

Donald Raoul Tchuifon Tchuifon , Lucresse Kora Tioma Nguena , Giscard Doungmo , Sandrale Grace Mokue Mafo , Frank Dorinel Solefack Feudjio , Cyrille Ghislain Fotsop

{"title":"Pyrolysis kinetics-dependent suitability of Al-based MOFs (CAU-10) for controlling amorphous γ-Al2O3 generation","authors":"Donald Raoul Tchuifon Tchuifon , Lucresse Kora Tioma Nguena , Giscard Doungmo , Sandrale Grace Mokue Mafo , Frank Dorinel Solefack Feudjio , Cyrille Ghislain Fotsop","doi":"10.1016/j.ctta.2025.100175","DOIUrl":"10.1016/j.ctta.2025.100175","url":null,"abstract":"<div><div>The thermal degradation of Al-based MOF (CAU-10) were analyzed based on an isoconversional calculation method. The ɤ-Al<sub>2</sub>O<sub>3</sub> formation were characterized using XRD, FTIR, <sup>27</sup>Al NMR-MAS and SEM/EDX. The apparent activation energy <em>E</em>a was evaluated using the iterative isoconversional method. The values of these energies related to the first step (deshydration) and the second step (framework destruction) for the thermal decomposition of CAU-10 reached 35 and 217 kJ/mol, respectively. This indicates that the second step is a complex kinetic process. In addition, the kinetic processes occur in a single step and can be characterized by a unique kinetic triplet (Ea, A, g(α)). For both decomposition steps of CAU-10, the mechanism includes chemical reactions, nucleation, branched nuclei, and three-dimensional diffusion in the first and second phases. According to the Kissinger-Akahira-Sunose (KAS) and Flynn-Wall-Ozawa <strong>(</strong>FWO) models in the first step, the Gibbs free energy is between 91.099 kJ/mol and 97.824 kJ/mol; between 242.651 kJ/mol and 244.285 kJ/mol, respectively. This analysis based on thermal measurements combined with structural measurements has highlighted the energetic potential of MOFs synthesis from aluminum exposed to a vapor explosion in a basic context.</div></div>","PeriodicalId":9781,"journal":{"name":"Chemical Thermodynamics and Thermal Analysis","volume":"18 ","pages":"Article 100175"},"PeriodicalIF":0.0,"publicationDate":"2025-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143465139","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Adsorption of reactive black 5 dye using eggshell waste supported by Fe2O3: An equilibrium isotherms study 用 Fe2O3 支持的蛋壳废料吸附活性黑 5 染料：平衡等温线研究

Chemical Thermodynamics and Thermal Analysis Pub Date : 2025-06-01 Epub Date: 2025-02-17 DOI: 10.1016/j.ctta.2025.100174

Akram Fadhl Al-mahmodi , Mahmood Riyadh Atta , Yamuna Munusamy , Baker Nasser Saleh Al-dhawi

{"title":"Adsorption of reactive black 5 dye using eggshell waste supported by Fe2O3: An equilibrium isotherms study","authors":"Akram Fadhl Al-mahmodi , Mahmood Riyadh Atta , Yamuna Munusamy , Baker Nasser Saleh Al-dhawi","doi":"10.1016/j.ctta.2025.100174","DOIUrl":"10.1016/j.ctta.2025.100174","url":null,"abstract":"<div><div>Annually, the textile industry discharges thousands of tons of non-dissolved dyes into water bodies, presenting significant environmental challenges. Eggshell waste has emerged as a valuable, low-cost, and environmentally friendly adsorbent for addressing these issues. This study investigates the adsorption of Reactive Black 5 dye using eggshell waste supported by Fe<sub>2</sub>O<sub>3</sub>, focusing on equilibrium isotherms to evaluate the adsorption capacity. The synthesized adsorbent was characterized using SEM, XRD, FTIR and BET analyses, revealing the spherical morphology and substantial surface area of Fe<sub>2</sub>O<sub>3</sub>, which contributed to enhanced adsorption efficiency. XRD confirmed the crystalline structure of the eggshell waste. Adsorption data fit best with the Langmuir isotherm model, demonstrating a maximum adsorption capacity of 250 mg/g for the removal of Reactive Black 5 dye. The combination of eggshell waste with Fe<sub>2</sub>O<sub>3</sub> presents an efficient and sustainable solution for dye removal from wastewater, promoting both environmental protection and the reutilization of waste materials.</div></div>","PeriodicalId":9781,"journal":{"name":"Chemical Thermodynamics and Thermal Analysis","volume":"18 ","pages":"Article 100174"},"PeriodicalIF":0.0,"publicationDate":"2025-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143446104","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Thermodynamic study of the Cd3As2 and CdAs2 compounds by the electromotive force measurements 用电动势测量Cd3As2和CdAs2化合物的热力学研究

Chemical Thermodynamics and Thermal Analysis Pub Date : 2025-06-01 Epub Date: 2025-03-17 DOI: 10.1016/j.ctta.2025.100184

D.M. Babanly , A.R. Aghayeva , E.N. Orujlu , E.J. Ahmadov , D.B. Tagiyev

{"title":"Thermodynamic study of the Cd3As2 and CdAs2 compounds by the electromotive force measurements","authors":"D.M. Babanly , A.R. Aghayeva , E.N. Orujlu , E.J. Ahmadov , D.B. Tagiyev","doi":"10.1016/j.ctta.2025.100184","DOIUrl":"10.1016/j.ctta.2025.100184","url":null,"abstract":"<div><div>Cadmium arsenides, particularly Cd₃As₂, have attracted considerable attention for their potential in advanced electronics, spintronics, and optoelectronics applications, owing to their exceptional charge transport properties and unique Dirac semimetal behavior. The combination of tunable bandgap and high carrier mobility makes them promising candidates for next-generation devices, including high-speed electronics and infrared photodetectors. Considering the inconsistent results in the available literature and the contemporary relevance of the research objects, a thermodynamic study of the α-Cd<sub>3</sub>As<sub>2</sub> and CdAs<sub>2</sub> compounds in the 300–450 K temperatures range by low-temperature electromotive force method has been carried out in the present work. Measurements were performed using equilibrium samples taken from the CdAs<sub>2</sub> + As and α-Cd<sub>3</sub>As<sub>2</sub> + CdAs<sub>2</sub> two-phase regions of the Cd-As system. The phase compositions of all samples were controlled using the powder X-ray diffraction method. The partial molar functions of cadmium in alloys, as well as the standard thermodynamic functions of the formation and standard entropies of the CdAs<sub>2</sub> and α-Cd<sub>3</sub>As<sub>2</sub> compounds, were calculated. A comparative analysis of obtained results with literature has been carried out.</div></div>","PeriodicalId":9781,"journal":{"name":"Chemical Thermodynamics and Thermal Analysis","volume":"18 ","pages":"Article 100184"},"PeriodicalIF":0.0,"publicationDate":"2025-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143681729","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

CO2-philicity of crude oil constituents: A computational study 原油组分亲co2性的计算研究

Chemical Thermodynamics and Thermal Analysis Pub Date : 2025-06-01 Epub Date: 2025-01-18 DOI: 10.1016/j.ctta.2025.100167

Lionel T. Fogang, Syed M.S. Hussain, Theis I. Solling

{"title":"CO2-philicity of crude oil constituents: A computational study","authors":"Lionel T. Fogang, Syed M.S. Hussain, Theis I. Solling","doi":"10.1016/j.ctta.2025.100167","DOIUrl":"10.1016/j.ctta.2025.100167","url":null,"abstract":"<div><div>The present ab initio study has investigated the affinity of CO<sub>2</sub> to various binding sites in molecules that consist of an aromatic ring with aliphatic substituents. The effect of unspecific solvation was included with a polarizable continuum model. In all cases, CO<sub>2</sub> has the largest affinity towards the aromatic ring. This preference is small (free energy differences of less than 5 kJ mol<sup>−1</sup>). When evaluating the electronic interactions alone, that is using 0 K electronic energies, that complex consisting of CO<sub>2</sub> adhering to the organic molecule is favoured. However, when including entropy effects, that is using 298.15 K free energies, the separated species become the most favourable combination. This highlights any subtle molecular-level interaction will not play a role in the context of oil reservoirs because they are usually warmer than 100 °C. Leaving computational uncertainties aside, the repulsive interactions align with the experimental observation of minimal CO<sub>2</sub> solubility at room temperatures. Thus, the solubility that is relevant at reservoir conditions really is determined by bulk phenomena.</div></div>","PeriodicalId":9781,"journal":{"name":"Chemical Thermodynamics and Thermal Analysis","volume":"18 ","pages":"Article 100167"},"PeriodicalIF":0.0,"publicationDate":"2025-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143155720","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Heat capacity of ethylene carbonate and ethyl methyl carbonate for the liquid phase at elevated temperatures 碳酸乙烯和碳酸甲酯在高温下液相的热容

Chemical Thermodynamics and Thermal Analysis Pub Date : 2025-06-01 Epub Date: 2025-02-17 DOI: 10.1016/j.ctta.2025.100170

Philipp Finster, Judith Jung, Magnus Rohde, Hans Jürgen Seifert, Carlos Ziebert

引用次数: 0

Refractive indices of binary mixtures of diglycolamine - water at various temperatures 二乙醇胺-水二元混合物在不同温度下的折射率

Chemical Thermodynamics and Thermal Analysis Pub Date : 2025-06-01 Epub Date: 2025-02-28 DOI: 10.1016/j.ctta.2025.100179

Eduardo I. Concepción

{"title":"Refractive indices of binary mixtures of diglycolamine - water at various temperatures","authors":"Eduardo I. Concepción","doi":"10.1016/j.ctta.2025.100179","DOIUrl":"10.1016/j.ctta.2025.100179","url":null,"abstract":"<div><div>In this work, the refractive indices <em>n<sub>D</sub></em>, refractive index deviations <em>Δ n<sub>D</sub></em>, molar refractions <em>R</em><sub><em>m</em></sub> and excess molar refractions <em>R<sup>E</sup><sub>m</sub></em> were determined over the full range of compositions for the Diglycolamine-water binary mixture. Experimental measurements of these properties were carried out at atmospheric pressure and at temperatures ranging from 293.15 to 333.15 K. Excess molar refractions <em>R</em><sup><em>E</em></sup><sub><em>m</em></sub> and refractive index deviations <em>Δ n</em><sub><em>D</em></sub> have been fitted to the polynomial Redlich-Kister equation. The refractive indices have been compared with those predicted by the mixing rules proposed by: Lorentz-Lorenz (L-L), Gladstone- Dale (G-L), Eykman (E), Arago-Biot (A-B), Eyring-John (E-J), Bruggeman (B), and Oster (OS), in order to verify their validity for the Diglycolamine-water binary system. The experimental values of the refractive indices agree well with all the previous relationships, with the relationship of Oster (OS) and Gladstone-Dale (G-L) with which better results are obtained.</div></div>","PeriodicalId":9781,"journal":{"name":"Chemical Thermodynamics and Thermal Analysis","volume":"18 ","pages":"Article 100179"},"PeriodicalIF":0.0,"publicationDate":"2025-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143548736","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Mechanism analysis and chemical equilibrium modelling for liquid phase glycerol hydrogenolysis 液相甘油氢解的机理分析及化学平衡模型

Chemical Thermodynamics and Thermal Analysis Pub Date : 2025-06-01 Epub Date: 2025-03-18 DOI: 10.1016/j.ctta.2025.100186

Martín N. Gatti , Federico M. Perez , Gerardo F. Santori , Francisco Pompeo

{"title":"Mechanism analysis and chemical equilibrium modelling for liquid phase glycerol hydrogenolysis","authors":"Martín N. Gatti , Federico M. Perez , Gerardo F. Santori , Francisco Pompeo","doi":"10.1016/j.ctta.2025.100186","DOIUrl":"10.1016/j.ctta.2025.100186","url":null,"abstract":"<div><div>In this work, the chemical equilibrium of the glycerol (GLY) hydrogenolysis in the liquid phase was studied from the mechanism of the C<img>O and C<img>C bond cleavage and hydrogenation reactions using the commercial simulator UniSim Design ® in the range <em>T</em> = 423–533 K, <em>P</em> = 4–10 MPa and molar ratios H<sub>2</sub>/reactant = 0.4–2. The equilibrium constants were calculated from the Gibbs free energy, enthalpy and entropy of the reactions involved, employing the group contribution method to estimate the formation properties of the compounds. The results showed that the formation of EG through GLY and the hydrogenation reactions of acetol (AcOH) and 3-hydroxypropionaldehyde (3-HPA) to produce 1,2-propylene glycol (1,2-PG) and 1,3-propylene glycol (1,3-PG) respectively, are limited by thermodynamic equilibrium. For glycols, the formation of 1,2-PG is favored over that of 1,3-PG, and for propanols, the formation of 2-propanol (2-POH) is favored over that of 1-propanol (1-POH). In addition, the formation of EG from 1,2-PG is more feasible, and the formation of ethanol (EtOH) and methanol (MeOH) depend on alternative routes involving EG and 1,3-PG as intermediates, respectively. These results not only show good agreement with previously reported experimental data, but also provide relevant information for the design of bifunctional catalysts that are active and selective towards specific products in the liquid phase glycerol hydrogenolysis.</div></div>","PeriodicalId":9781,"journal":{"name":"Chemical Thermodynamics and Thermal Analysis","volume":"18 ","pages":"Article 100186"},"PeriodicalIF":0.0,"publicationDate":"2025-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143681730","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Thermal decomposition of zinc hexacyanometalates in various gas media 六氰金属酸锌在各种气体介质中的热分解

Chemical Thermodynamics and Thermal Analysis Pub Date : 2025-06-01 Epub Date: 2025-01-24 DOI: 10.1016/j.ctta.2025.100168

D.P. Domonov , S.I. Pechenyuk , R.V. Marchenko

引用次数: 0

Dynamic viscosity and refractive index of aliphatic n-heptane with substituted aromatic hydrocarbons at T = (303.15 to 323.15) K and atmospheric pressure T = (303.15 ~ 323.15) K和大气压下脂肪族正庚烷与取代芳烃的动态粘度和折射率

Chemical Thermodynamics and Thermal Analysis Pub Date : 2025-06-01 Epub Date: 2025-03-22 DOI: 10.1016/j.ctta.2025.100188

M. Abdur Rahaman , M. Kamrul Hossain , Shamim Akhtar , Hossain M. Shahadat

{"title":"Dynamic viscosity and refractive index of aliphatic n-heptane with substituted aromatic hydrocarbons at T = (303.15 to 323.15) K and atmospheric pressure","authors":"M. Abdur Rahaman , M. Kamrul Hossain , Shamim Akhtar , Hossain M. Shahadat","doi":"10.1016/j.ctta.2025.100188","DOIUrl":"10.1016/j.ctta.2025.100188","url":null,"abstract":"<div><div>Dynamic viscosity and refractive index of aliphatic <em>n</em>-heptane with substituted aromatic hydrocarbons, such as toluene, <em>o</em>-xylene, and mesitylene were measured at <em>T</em> = (303.15 to 323.15) K and atmospheric pressure. The measurements were carried out over the whole range of composition using <em>A</em>-type Ostwald viscometer and Abbe Utility (Abbe 60/E) refractometer. From dynamic viscosity data, viscosity deviation and excess Gibbs free energy of activation were calculated, while the excess molar refraction was obtained from refractive index data. The values of dynamic viscosity and refractive index were fitted with concentration dependent 4th order polynomial equation and their excess values to the Redlich–Kister type polynomial equation. The viscosity deviation and excess free energy of activation with respect to mole fraction of aromatic hydrocarbons formed negative lobe with minima at <em>x</em><sub>2</sub> = 0.55, whereas deviation of refractive index formed negative lobe for <em>n</em>-heptane + toluene system and positive lobe for <em>n</em>-heptane + <em>o</em>-xylene and <em>n</em>-heptane + mesitylene systems. Dispersive force is dominated in <em>n</em>-heptane + toluene system, whereas favorable geometric fitting is responsible for other two systems.</div></div>","PeriodicalId":9781,"journal":{"name":"Chemical Thermodynamics and Thermal Analysis","volume":"18 ","pages":"Article 100188"},"PeriodicalIF":0.0,"publicationDate":"2025-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143696214","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Accelerating rate calorimetry: History, state of the art and perspectives 加速速率量热法：历史、现状和前景

Chemical Thermodynamics and Thermal Analysis Pub Date : 2025-06-01 Epub Date: 2025-03-07 DOI: 10.1016/j.ctta.2025.100182

Jiong Ding , Kaixuan Liu , Chenyu Xu , Jiaming Li , Xu Yan , Jinchao Liang , Meng Feng , Arcady A. Kossoy , Jinxin Xu , Dongfang Hu

{"title":"Accelerating rate calorimetry: History, state of the art and perspectives","authors":"Jiong Ding , Kaixuan Liu , Chenyu Xu , Jiaming Li , Xu Yan , Jinchao Liang , Meng Feng , Arcady A. Kossoy , Jinxin Xu , Dongfang Hu","doi":"10.1016/j.ctta.2025.100182","DOIUrl":"10.1016/j.ctta.2025.100182","url":null,"abstract":"<div><div>Accelerating Rate Calorimetry (ARC) is a crucial technique for studying chemical reaction kinetics assessing and thermal hazards. In this review article, the history of ARC development is introduced. The first section focuses on instrumentation. It elaborates This section expounds on the evolution of ARC, covering both classical methods and advanced techniques such as pressure tracking and power compensation. Recent advancements in ARC instrumentation are also highlighted, including improvements in varying thermal inertia, heat capacity measurement, heat dissipation correction, temperature range expansion, in-situ calibration, and performance evaluation. Given the growing application of ARC in lithium-ion batteries (LIBs), this section also discusses key features of ARC tailored for LIBs, such as versatile testing modes and the ability to accommodate larger sample sizes. The second section addresses kinetics. It reviews the progress of both model-fitting and model-free kinetic approaches, providing insights into their applications and advancements in the field. The third section explores applications. It introduces the use of ARC in studying thermal behaviors, chemical process safety, and lithium-ion batteries. These applications demonstrate the versatility and importance of ARC in various domains. Finally, the review concludes with future perspectives, emphasizing the need to consider temperature gradients, further advancements in kinetic approaches, and the extension of ARC applications to new areas.</div></div>","PeriodicalId":9781,"journal":{"name":"Chemical Thermodynamics and Thermal Analysis","volume":"18 ","pages":"Article 100182"},"PeriodicalIF":0.0,"publicationDate":"2025-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143593173","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0