Chemical Thermodynamics and Thermal Analysis最新文献

{"title":"Corrigendum to “CMC range determination by the second derivative of the Gibbs adsorption equation” [Chemical Thermodynamics and Thermal Analysis 21 (2026) 100281]","authors":"Miguel Gonzalo Arenas-Quevedo, Jesús Gracia-Fadrique, José Luis López-Cervantes","doi":"10.1016/j.ctta.2026.100301","DOIUrl":"10.1016/j.ctta.2026.100301","url":null,"abstract":"","PeriodicalId":9781,"journal":{"name":"Chemical Thermodynamics and Thermal Analysis","volume":"22 ","pages":"Article 100301"},"PeriodicalIF":0.0,"publicationDate":"2026-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148167954","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Calorimetric mapping of complex interplay between rifampicin, isoniazid, pyrazinamide and ethambutol: Identifying Thermodynamic signatures of interaction between small molecules in an Alliance","authors":"Saurabh B. Pawar,&nbsp;Pavankumar Sathala,&nbsp;Arindam Senapati,&nbsp;Laltanpuii Chenkual,&nbsp;Madhuri Divate,&nbsp;Pawan Kumar Porwal","doi":"10.1016/j.ctta.2026.100266","DOIUrl":"10.1016/j.ctta.2026.100266","url":null,"abstract":"<div><div>The alliance of four anti-tubercular drugs, namely rifampicin (RIF), isoniazid (INH), pyrazinamide (PZA) and ethambutol (EMB), is considered incompatible in tablet formulation. Several mechanistic investigations have been proposed to interpret this complex interplay in the literature. We employed isothermal titration calorimetry (ITC) to map the self-, hetero-, and catalytically modulated interactions among rifampicin (RIF), isoniazid (INH), pyrazinamide (PZA), and ethambutol (EMB). Each drug displayed distinct thermodynamic signatures during self-association (K_D ≈ 5.16 × 10^-7), primarily governed by enthalpy–entropy compensation. The self-association strength followed the order of PZA &gt; INH &gt; EMB &gt; RIF, with PZA showing the strongest, entropy-driven aggregation via π–π stacking and RIF exhibiting the weakest. In binary systems, hetero-association patterns revealed strong, spontaneous complexation between INH–EMB and RIF–PZA, followed by RIF–INH, RIF–EMB ≈ INH–PZA, and weak PZA–EMB interactions. These differences stemmed from variations in hydrogen bonding, desolvation, and hydrophobic reorganization. Ternary mixtures demonstrated catalytic modulation of RIF–INH interaction, where PZA enhanced (positive catalyst) and EMB reduced (negative catalyst) their association. In the quaternary system, these opposing effects balanced to yield a weakly bound, entropy-dominated multicomponent network, representing a thermodynamic compromise among all four drugs. Overall, ITC provided a direct, quantitative insight into molecular compatibility and reactivity under isothermal conditions, thereby circumventing the confounding effects of decomposition typically observed in DSC or TGA. The calorimetric mapping approach, as explained in the manuscript, establishes a powerful strategy for identifying favourable and adverse small-molecule interactions in complex drug combinations.</div></div>","PeriodicalId":9781,"journal":{"name":"Chemical Thermodynamics and Thermal Analysis","volume":"21 ","pages":"Article 100266"},"PeriodicalIF":0.0,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145973299","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Boosting approach to brine viscosity estimation: Binary system development","authors":"Vinita Sangwan ,&nbsp;Rashmi Bhardwaj ,&nbsp;Andrés Soto-Bubert ,&nbsp;Roberto Acevedo","doi":"10.1016/j.ctta.2026.100273","DOIUrl":"10.1016/j.ctta.2026.100273","url":null,"abstract":"&lt;div&gt;&lt;div&gt;Accurate prediction of brine viscosity is essential for the design and optimisation of desalination, hydrometallurgical, and energy-storage systems. In this work, machine-learning-based regression models were developed to predict the viscosity of binary brine systems containing KF, KCl, NaCl, &lt;span&gt;&lt;math&gt;&lt;mrow&gt;&lt;mi&gt;M&lt;/mi&gt;&lt;msub&gt;&lt;mi&gt;g&lt;/mi&gt;&lt;mn&gt;2&lt;/mn&gt;&lt;/msub&gt;&lt;mi&gt;S&lt;/mi&gt;&lt;msub&gt;&lt;mi&gt;O&lt;/mi&gt;&lt;mn&gt;4&lt;/mn&gt;&lt;/msub&gt;&lt;/mrow&gt;&lt;/math&gt;&lt;/span&gt;, Ca&lt;span&gt;&lt;math&gt;&lt;mrow&gt;&lt;mi&gt;C&lt;/mi&gt;&lt;msub&gt;&lt;mi&gt;l&lt;/mi&gt;&lt;mn&gt;2&lt;/mn&gt;&lt;/msub&gt;&lt;/mrow&gt;&lt;/math&gt;&lt;/span&gt;, Mg&lt;span&gt;&lt;math&gt;&lt;mrow&gt;&lt;mi&gt;C&lt;/mi&gt;&lt;msub&gt;&lt;mi&gt;l&lt;/mi&gt;&lt;mn&gt;2&lt;/mn&gt;&lt;/msub&gt;&lt;/mrow&gt;&lt;/math&gt;&lt;/span&gt;, and &lt;span&gt;&lt;math&gt;&lt;mrow&gt;&lt;mi&gt;N&lt;/mi&gt;&lt;msub&gt;&lt;mi&gt;a&lt;/mi&gt;&lt;mn&gt;2&lt;/mn&gt;&lt;/msub&gt;&lt;mi&gt;S&lt;/mi&gt;&lt;msub&gt;&lt;mi&gt;O&lt;/mi&gt;&lt;mn&gt;4&lt;/mn&gt;&lt;/msub&gt;&lt;/mrow&gt;&lt;/math&gt;&lt;/span&gt; over wide temperature and concentration ranges. Three boosting-based ensemble algorithms including AdaBoost, Gradient Boosting, and Extreme Gradient Boosting (XGBoost) were implemented within a unified pre-processing and hyperparameter-optimisation framework, with salt identity encoded using One-Hot Encoding and model parameters optimised via GridSearchCV with 5-fold cross-validation. Model performance was evaluated on an independent test set using MAE, MedAE, and &lt;span&gt;&lt;math&gt;&lt;msup&gt;&lt;mrow&gt;&lt;mi&gt;R&lt;/mi&gt;&lt;/mrow&gt;&lt;mn&gt;2&lt;/mn&gt;&lt;/msup&gt;&lt;/math&gt;&lt;/span&gt;. Gradient Boosting achieved the highest accuracy (MAE = 1.13&lt;span&gt;&lt;math&gt;&lt;mrow&gt;&lt;mo&gt;×&lt;/mo&gt;&lt;msup&gt;&lt;mrow&gt;&lt;mn&gt;10&lt;/mn&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mo&gt;−&lt;/mo&gt;&lt;mn&gt;4&lt;/mn&gt;&lt;/mrow&gt;&lt;/msup&gt;&lt;/mrow&gt;&lt;/math&gt;&lt;/span&gt; Pa·s, &lt;span&gt;&lt;math&gt;&lt;msup&gt;&lt;mrow&gt;&lt;mi&gt;R&lt;/mi&gt;&lt;/mrow&gt;&lt;mn&gt;2&lt;/mn&gt;&lt;/msup&gt;&lt;/math&gt;&lt;/span&gt; = 97.20%), followed by XGBoost (MAE = 2.36 &lt;span&gt;&lt;math&gt;&lt;mrow&gt;&lt;mo&gt;×&lt;/mo&gt;&lt;msup&gt;&lt;mrow&gt;&lt;mn&gt;10&lt;/mn&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mo&gt;−&lt;/mo&gt;&lt;mn&gt;4&lt;/mn&gt;&lt;/mrow&gt;&lt;/msup&gt;&lt;/mrow&gt;&lt;/math&gt;&lt;/span&gt; Pa·s, &lt;span&gt;&lt;math&gt;&lt;mrow&gt;&lt;msup&gt;&lt;mrow&gt;&lt;mi&gt;R&lt;/mi&gt;&lt;/mrow&gt;&lt;mn&gt;2&lt;/mn&gt;&lt;/msup&gt;&lt;mspace&gt;&lt;/mspace&gt;&lt;/mrow&gt;&lt;/math&gt;&lt;/span&gt;= 91.81%) and AdaBoost (MAE = 2.10 &lt;span&gt;&lt;math&gt;&lt;mrow&gt;&lt;mo&gt;×&lt;/mo&gt;&lt;msup&gt;&lt;mrow&gt;&lt;mn&gt;10&lt;/mn&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mo&gt;−&lt;/mo&gt;&lt;mn&gt;4&lt;/mn&gt;&lt;/mrow&gt;&lt;/msup&gt;&lt;/mrow&gt;&lt;/math&gt;&lt;/span&gt; Pa·s, &lt;span&gt;&lt;math&gt;&lt;msup&gt;&lt;mrow&gt;&lt;mi&gt;R&lt;/mi&gt;&lt;/mrow&gt;&lt;mn&gt;2&lt;/mn&gt;&lt;/msup&gt;&lt;/math&gt;&lt;/span&gt; = 94.09%). Computational time analysis showed that Gradient Boosting offers a favourable balance between predictive accuracy and training efficiency, while XGBoost trains faster but exhibits reduced accuracy due to stronger regularization. Predictive uncertainty was quantified using a deep-ensemble-inspired approach, yielding mean uncertainty levels of 2.5 &lt;span&gt;&lt;math&gt;&lt;mrow&gt;&lt;mo&gt;×&lt;/mo&gt;&lt;msup&gt;&lt;mrow&gt;&lt;mn&gt;10&lt;/mn&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mo&gt;−&lt;/mo&gt;&lt;mn&gt;5&lt;/mn&gt;&lt;/mrow&gt;&lt;/msup&gt;&lt;/mrow&gt;&lt;/math&gt;&lt;/span&gt;, 5.6 &lt;span&gt;&lt;math&gt;&lt;mrow&gt;&lt;mo&gt;×&lt;/mo&gt;&lt;msup&gt;&lt;mrow&gt;&lt;mn&gt;10&lt;/mn&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mo&gt;−&lt;/mo&gt;&lt;mn&gt;5&lt;/mn&gt;&lt;/mrow&gt;&lt;/msup&gt;&lt;/mrow&gt;&lt;/math&gt;&lt;/span&gt;, and 9.3 &lt;span&gt;&lt;math&gt;&lt;mrow&gt;&lt;mo&gt;×&lt;/mo&gt;&lt;msup&gt;&lt;mrow&gt;&lt;mn&gt;10&lt;/mn&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mo&gt;−&lt;/mo&gt;&lt;mn&gt;5&lt;/mn&gt;&lt;/mrow&gt;&lt;/msup&gt;&lt;/mrow&gt;&lt;/math&gt;&lt;/span&gt; Pa·s for AdaBoost, Gradient Boosting, and XGBoost, respectively. Residual diagnostics confirmed symmetric error distributions and physically consistent trends, with viscosity increasing with concentration and decreasing with tem","PeriodicalId":9781,"journal":{"name":"Chemical Thermodynamics and Thermal Analysis","volume":"21 ","pages":"Article 100273"},"PeriodicalIF":0.0,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146073916","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"CMC range determination by the second derivative of the Gibbs adsorption equation","authors":"Miguel Gonzalo Arenas-Quevedo,&nbsp;Jesús Gracia-Fadrique,&nbsp;José Luis López-Cervantes","doi":"10.1016/j.ctta.2026.100281","DOIUrl":"10.1016/j.ctta.2026.100281","url":null,"abstract":"<div><div>The purpose of this work is to develop a reproducible method to determine the critical micelle concentration (CMC) interval in surfactant solutions, eliminating the need for observer-dependent data selection, which is common in approaches based on surface equations of state such as Langmuir, Langmuir–BET, and the integrated Gibbs equation, among others. The proposed methodology is based on the analysis of the surface-pressure isotherm as a function of the natural logarithm of the surfactant mole fraction, starting from the Gibbs adsorption equation. In particular, the first derivative <span><math><mrow><mi>d</mi><mi>π</mi><mo>/</mo><mi>d</mi><mo>ln</mo><mi>x</mi></mrow></math></span> and, especially, the second derivative <span><math><mrow><msup><mrow><mi>d</mi></mrow><mrow><mn>2</mn></mrow></msup><mi>π</mi><mo>/</mo><mi>d</mi><msup><mrow><mrow><mo>(</mo><mo>ln</mo><mi>x</mi><mo>)</mo></mrow></mrow><mrow><mn>2</mn></mrow></msup></mrow></math></span> are evaluated over the entire composition range. An empirical smoothing function is applied to the experimental surface-tension data, thereby producing continuous derivative profiles that enable identification of the premicellar limit, the CMC, and the postmicellar limit. The method is applied to several surfactant systems and the results are compared with CMC values reported in the literature. The analysis shows that the premicellar and postmicellar regions are characterized by near-zero values of the second derivative, whereas the micellization transition is identified by a pronounced minimum in <span><math><mrow><msup><mrow><mi>d</mi></mrow><mrow><mn>2</mn></mrow></msup><mi>π</mi><mo>/</mo><mi>d</mi><msup><mrow><mrow><mo>(</mo><mo>ln</mo><mi>x</mi><mo>)</mo></mrow></mrow><mrow><mn>2</mn></mrow></msup></mrow></math></span>. The estimated CMC values show excellent agreement with literature data. In addition, the width of the premicellar–postmicellar interval is found to depend on surfactant structure and temperature, reflecting variations in hydrophobicity and aggregation tendency.</div></div>","PeriodicalId":9781,"journal":{"name":"Chemical Thermodynamics and Thermal Analysis","volume":"21 ","pages":"Article 100281"},"PeriodicalIF":0.0,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146185151","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Isoconversional methods of thermal analysis yield activation energies that lack physical meaning for Turnbull-Fisher kinetics: Case study of crystallization of piperine from the melt","authors":"Peter J. Skrdla ,&nbsp;Peter Šimon","doi":"10.1016/j.ctta.2026.100268","DOIUrl":"10.1016/j.ctta.2026.100268","url":null,"abstract":"<div><div>Differential scanning calorimetry (DSC) is a useful tool for studying the nucleation rate-limited kinetics of crystallization from the melt. However, applying popular isoconversional methods of thermal analysis to such calorimetric data often yields incorrect values of the activation energy, <span><math><msub><mi>E</mi><mi>a</mi></msub></math></span>. Against this backdrop, we investigate the classical dataset for the temperature-dependent rate of crystallization of piperine from the melt [Tammann G. Ueber die Abhängigkeit der Zahl der Kerne, welche sich in verschiedenen unterkühlten Flüssigkeiten bilden, von der Temperatur. Z. Phys. Chem. 1898;25: 441–479] to demonstrate that the Turnbull-Fisher (T-F) equation describing nucleation kinetics generates meaningful <span><math><msub><mi>E</mi><mi>a</mi></msub></math></span> values, across the entire temperature range, only when it is decoupled from isoconversional or Arrhenius analysis. This is accomplished by digitizing, replotting, and subsequently analyzing the Tammann dataset through application of the T-F equation, alone, the T-F equation used in conjunction with isoconversional analysis, and, lastly, the T-F equation combined with the Arrhenius equation. While the latter two methodologies are discussed thoroughly in a recent work [Vyazovkin S, Sbirrazzuoli N. Non-isothermal crystallization kinetics by DSC: Practical overview. Processes. 2023;11:1438], our goal is to reveal that the fundamental problem with those approaches that results in reporting of negative activation energies is that they are reliant on the assumption of Arrhenius kinetics. That is because T-F kinetics can exhibit both Arrhenius (at large supercooling from the melt) and non-Arrhenius (at moderate supercooling) behavior, depending on the temperature. Consistent with the predictions of classical nucleation theory (CNT), <span><math><msub><mi>E</mi><mi>a</mi></msub></math></span> values for nucleation rate-limited conversions are generally positive even though the specific rate often increases at higher degrees of cooling. Reports of negative activation energies are simply a mathematical artifact caused by ignoring the mismatch between Arrhenius and T-F kinetics.</div></div>","PeriodicalId":9781,"journal":{"name":"Chemical Thermodynamics and Thermal Analysis","volume":"21 ","pages":"Article 100268"},"PeriodicalIF":0.0,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146034693","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Experimental study and thermodynamic modeling of cadmium behavior in the PO₄–SO₄–Ca–Cd–H₂O system using the extended Debye–Hückel model","authors":"Raja Belkhair ,&nbsp;Lhachmi Khamar ,&nbsp;Fatima ezzahra Baali ,&nbsp;Radouane Chatit ,&nbsp;M. Saddik Kadiri","doi":"10.1016/j.ctta.2025.100258","DOIUrl":"10.1016/j.ctta.2025.100258","url":null,"abstract":"<div><div>Cadmium (Cd) is a highly toxic heavy metal commonly present as an impurity in phosphate rock and is directly transferred to phosphoric acid (PAC) during the leaching process. This study investigates the thermodynamic behavior of cadmium within the PO₄–SO₄–Ca–Cd–H₂O system to better understand its speciation and potential for removal during PAC production. The Debye–Hückel model was employed to predict the thermodynamic saturation indices of minerals capable of incorporating cadmium into their structures, under varying conditions ranging from dilution to saturation and at different temperatures. To validate the model, a comprehensive comparison was conducted between its predictions and experimental macroscopic measurements (pH, density, and conductivity) across the same temperature range. The results show strong agreement, with Root Mean Square Error (RMSE) values of 0.2118 for pH, 0.0507 g/cm³ for density, and 5.572 mS/cm for conductivity, indicating high predictive accuracy. The R² values are also close to 1, confirming an excellent correlation between measured data and model predictions. In addition, the predicted saturation indices for gypsum (SI ≥ 0) show consistent trends across all studied conditions, confirming the robustness of the thermodynamic predictions. However, the model still presents certain limitations, particularly in its ability to predict all cadmium-containing phases observed experimentally.</div></div>","PeriodicalId":9781,"journal":{"name":"Chemical Thermodynamics and Thermal Analysis","volume":"21 ","pages":"Article 100258"},"PeriodicalIF":0.0,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145836557","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Experimental and thermodynamic correlation of 4-hydroxycoumarin solubility in aqueous-organic solvent systems (DMSO, ACN, DMF) at eight temperatures","authors":"Sintu Ganai ,&nbsp;Bidhan Chandra Mahatha ,&nbsp;Avishek Saha ,&nbsp;Jit Chakraborty ,&nbsp;Puspal Mukherjee ,&nbsp;Pratima Mandal ,&nbsp;Adel Noubigh ,&nbsp;Sanjay Roy","doi":"10.1016/j.ctta.2026.100272","DOIUrl":"10.1016/j.ctta.2026.100272","url":null,"abstract":"<div><div>The solid–liquid equilibrium solubility of 4-hydroxycoumarin (4-HC) was investigated in pure water, pure organic solvents (DMF, ACN, and DMSO), and their aqueous binary mixtures at eight temperatures ranging from 288.15 to 323.15 K under atmospheric pressure. Solubility measurements were performed using a gravimetric method employing a Shimadzu analytical balance, a thermostatic water bath, a shaker, and a vacuum filtration system. The effects of solvent composition and temperature on 4-HC solubility were systematically examined. The results indicate that solubility is strongly influenced by both factors, with significantly enhanced solubility in aqueous–organic mixtures compared to pure water. The van’t Hoff model, the modified Apelblat equation, and the λh model were applied to correlate the experimental data, all showing good agreement with measured values. The resulting insights and model parameters provide useful guidance for optimizing pharmaceutical processes and improving industrial extraction and purification strategies for 4-HC.</div></div>","PeriodicalId":9781,"journal":{"name":"Chemical Thermodynamics and Thermal Analysis","volume":"21 ","pages":"Article 100272"},"PeriodicalIF":0.0,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146184618","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Characterization of tea factory waste biomass via TGA: Pyrolysis kinetics and thermal behavior","authors":"Hafis Muhammed ,&nbsp;K. Balaji ,&nbsp;N. Tamilarasan ,&nbsp;D. Senthil kumar ,&nbsp;R. Sakthivel","doi":"10.1016/j.ctta.2025.100251","DOIUrl":"10.1016/j.ctta.2025.100251","url":null,"abstract":"<div><div>This study investigates the pyrolysis kinetics and thermal degradation behavior of Tea Factory Waste (TFW) biomass using thermogravimetric analysis (TGA). Considering the environmental concerns associated with the disposal of large volumes of tea waste, this work explores its potential as a renewable energy feedstock. Proximate and ultimate analyses showed TFW has low moisture (5.50 %), high volatile matter (70.07 %), and low ash (3.87 %), indicating suitability for pyrolysis. The TGA experiments, conducted at various rates of heat flows of 10–30 °C/min, identified three main stages of degradation: drying, active pyrolysis, and char formation. Five model-free kinetic methodologies, Kissinger, Kissinger–Akahira–Sunose (KAS), Ozawa–Flynn–Wall (OFW), Starink, and Friedman, facilitated the determination of kinetic characteristics for pyrolysis (activation energy and pre-exponential factor) and thermodynamic characteristics (enthalpy change, change in Gibbs' free energy, and entropy change). The results provide fundamental data for optimizing TFW pyrolysis for biofuel production and developing sustainable waste-to-energy processes.</div></div>","PeriodicalId":9781,"journal":{"name":"Chemical Thermodynamics and Thermal Analysis","volume":"21 ","pages":"Article 100251"},"PeriodicalIF":0.0,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145733243","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Solubility, thermodynamics, and preferential solvation of 3-Nitrobenzaldehyde in Binary Ethanol/Ethyl Acetate and 1-Propanol/Ethyl acetate solvent mixtures","authors":"Adel Noubigh ,&nbsp;Hammadi Khmissi ,&nbsp;Amani A.S. Abdelaziz","doi":"10.1016/j.ctta.2025.100250","DOIUrl":"10.1016/j.ctta.2025.100250","url":null,"abstract":"<div><div>This study examines the solubility and thermodynamic behavior of 3-nitrobenzaldehyde (3-NBA) in ethanol (EtOH), 1-propanol (1-PrOH), ethyl acetate (EA), and two binary solvent mixtures (EtOH + EA, 1-PrOH + EA). Solubility was measured using a gravimetric method and analyzed with four co-solvency models at temperatures ranging from 278.15 to 303.15 K, all showing strong predictive accuracy. Results revealed a non-monotonic solubility trend and indicated that 3-NBA dissolution is endothermic and spontaneous until the saturation point is reached. The thermodynamic properties of the mixtures were calculated using van't Hoff and Gibbs equations. Preferential solvation behavior in mixed solvents was evaluated using the IKBI method, showing a stronger affinity of 3-NBA for EA, especially in EtOH-based mixtures.</div></div>","PeriodicalId":9781,"journal":{"name":"Chemical Thermodynamics and Thermal Analysis","volume":"21 ","pages":"Article 100250"},"PeriodicalIF":0.0,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145733244","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"OpenFoam modelling of microchannel liquid-liquid extraction of ternary mixture of isooctane + thiophene + two methylimidazolium dicyanamide-based ionic liquids","authors":"Abdullah Aljasmi,&nbsp;Abubaker A. Mohammad,&nbsp;Adel S. Aljimaz,&nbsp;Khaled H.A.E. AlKhaldi","doi":"10.1016/j.ctta.2025.100256","DOIUrl":"10.1016/j.ctta.2025.100256","url":null,"abstract":"<div><div>Liquid-liquid extraction in a microchannel system was investigated for a ternary mixture of isooctane, thiophene, and two ionic liquids: 1-ethyl-3-methylimidazolium dicyanamide [emim][DCA] and 1‑butyl‑3-methylimidazolium dicyanamide [bmim][DCA] at 313.15 K and atmospheric pressure. The microchannel approach was selected to enhance mass transfer and separation efficiency due to its large interfacial area and short diffusion distances. The extraction process was analyzed using a computational method and the results were validated against experimental data. Simulations were conducted using interMixingFOAM module available in OpenFOAM, a widely recognized open-source computational fluid dynamics (CFD) software, to model the flow dynamics and mass transfer behavior within the microchannel. The simulations validated the reliability of OpenFOAM in modeling and optimizing LLE processes, achieving &gt; 96 % of the equilibrium values of the mole fractions of the extracted components obtained for 100 µm channel width. The study demonstrated the effectiveness of OpenFOAM in predicting the behavior of liquid-liquid extraction in microchannels, providing detailed insights into phase distribution and concentration gradients. The results confirmed the high efficiency of this method for separating thiophene from isooctane using [emim][DCA] and [bmim][DCA] as effective solvents. This approach holds significant promise for industrial applications in the purification of hydrocarbon streams, particularly in desulfurization processes, by using the accuracy of CFD simulations to optimize performance of liquid-liquid extraction processes.</div></div>","PeriodicalId":9781,"journal":{"name":"Chemical Thermodynamics and Thermal Analysis","volume":"21 ","pages":"Article 100256"},"PeriodicalIF":0.0,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145836555","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}