Sanaa RABII, Soumia CHLIYAH, Ayoub LAHMIDI, Samir CHTITA, Mhammed EL KOUALI, Abdelkbir ERROUGUI
{"title":"Investigation of the temperature effect on the lithium-based energy storage system {LiBF₄ + γ-butyrolactone} using the molecular dynamics approach and the DFT method","authors":"Sanaa RABII, Soumia CHLIYAH, Ayoub LAHMIDI, Samir CHTITA, Mhammed EL KOUALI, Abdelkbir ERROUGUI","doi":"10.1016/j.ctta.2025.100254","DOIUrl":"10.1016/j.ctta.2025.100254","url":null,"abstract":"<div><div>The growing consumer interest in electric vehicles and portable electronic devices powered by renewable and sustainable energy sources underscores the urgent need to address the global energy crisis and the associated environmental challenges. Rechargeable batteries, as essential components of electrochemical energy storage systems, are at the forefront of intensive design efforts aimed at enhancing performance while reducing both environmental impact and production costs. In this study, we employed two complementary molecular simulation approaches. The first is a classical molecular dynamics (MD) method, utilizing advanced numerical techniques to integrate the equations of motion with the OPLS-AA force field. The second is a quantum mechanical approach based on density functional theory (DFT), with calculations carried out using the ORCA software package. These calculations employed the B3LYP-D3 functional in conjunction with various basis sets, including def2-TZVP, 6-31G(d), and 6-311++G(d,p). Solvent effects were modeled using the conductor-like polarizable continuum model (CPCM). The resulting computational framework enabled a comprehensive investigation of the thermodynamic, electronic, structural, dynamic, and dielectric properties of the {LiBF₄ - GBL} energy system over a broad temperature range (298.15–373.15 K). The insights gained from the MD and DFT simulations contribute significantly to the development of next-generation lithium-based batteries and advance the progress of sustainable energy storage technologies.</div></div>","PeriodicalId":9781,"journal":{"name":"Chemical Thermodynamics and Thermal Analysis","volume":"21 ","pages":"Article 100254"},"PeriodicalIF":0.0,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145786724","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":"Integrated adsorption, kinetic–thermodynamic, and computational assessment of cestrum nocturnum as a green corrosion inhibitor for Carbon Steel in 1 M HCl","authors":"Silas.O. Okuma, Martins Obaseki","doi":"10.1016/j.ctta.2025.100261","DOIUrl":"10.1016/j.ctta.2025.100261","url":null,"abstract":"<div><div>This study investigates Cestrum nocturnum leaf extract (CNLE) as an eco-friendly corrosion inhibitor for carbon steel in 1 M HCl. The extract was characterized using Fourier-transform infrared spectroscopy (FTIR) and thermogravimetric/differential thermal analysis (TGA/DTA). Corrosion inhibition was assessed via gravimetric analysis and atomic absorption spectrometry, while the interaction mechanism was evaluated using quantum-chemical (DFT) and molecular dynamics (MD) simulations.FTIR analysis identified O–H/N–H, carbonyl, and aromatic functional groups capable of strong adsorption onto iron surface sites. TGA/DTA confirmed the extract's thermal stability below 100 °C, a relevant range for industrial processes like acidizing and flowline operations. Thermometric and gravimetric tests demonstrated clear concentration-dependent inhibition, with efficiencies reaching 94.41 % (thermometric) and 92.44 % (gravimetric) at 0.8 g L⁻¹.Adsorption data were well-described by both Langmuir and Freundlich isotherms (R² up to 0.998). The negative ΔG<sub>ads</sub> values indicated a spontaneous adsorption process, and the magnitudes suggested a mixed physisorption–chemisorption mechanism. Thermodynamic activation and adsorption parameters further corroborated an endothermic process with combined physical and chemical interactions.DFT and MD simulations of the dominant constituents, oleic acid and piperidine, revealed strong electron-donating character, favorable adsorption geometries, and robust binding on the Fe(110) surface, aligning with the experimental observations.In conclusion, CNLE presents a novel, plant-based corrosion inhibitor for carbon steel. It emerges as a promising and sustainable alternative to conventional synthetic inhibitors for mitigating corrosion in acidic environments such as pickling and oil-well acidization.</div></div>","PeriodicalId":9781,"journal":{"name":"Chemical Thermodynamics and Thermal Analysis","volume":"21 ","pages":"Article 100261"},"PeriodicalIF":0.0,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145880393","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}
Odunayo T. Ore, Dayo A. Ayeni, Festus M. Adebiyi, Olamilekan Isaiah Ajayi
{"title":"Non-isothermal kinetic modelling of coconut husk pyrolysis using model-fitting and model-free approaches","authors":"Odunayo T. Ore, Dayo A. Ayeni, Festus M. Adebiyi, Olamilekan Isaiah Ajayi","doi":"10.1016/j.ctta.2025.100260","DOIUrl":"10.1016/j.ctta.2025.100260","url":null,"abstract":"<div><div>Increasing interest in thermochemical conversion of agricultural residues is motivated by its promising potential to supply the increasing demand for renewable energy. The kinetics of coconut husk pyrolysis have been studied to determine the suitability of the product in terms of the sustainability of bio-oil production. Proximate and ultimate analysis showed the high content of volatile matter (60.83 %) and carbon (44.30 %) and low ash (10.55 %), which makes it a good energy conversion material. Heating rates of 10, 20 and 30°C/min in thermogravimetric (TGA) and differential thermogravimetric (DTG) analysis revealed three principal thermal degradation stages: loss of moisture, active devolatilization and fragmentation of lignin. The positive activation energies calculated by the Coats-Redfern, Flynn-Wall-Ozawa, and Kissinger-Akahira Sunose kinetic methods confirmed the temperature-dependent nature of the reactions. The study confirmed the feasibility of producing sustainable fuels from coconut husk.</div></div>","PeriodicalId":9781,"journal":{"name":"Chemical Thermodynamics and Thermal Analysis","volume":"21 ","pages":"Article 100260"},"PeriodicalIF":0.0,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145880395","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":"Validated spectrophotometric method for the determination of cefepime in pure and pharmaceutical foumulation","authors":"G. Chandra sekhar , B. Sathyanarayana , P. Suguna","doi":"10.1016/j.ctta.2025.100242","DOIUrl":"10.1016/j.ctta.2025.100242","url":null,"abstract":"<div><div>A simple, precise, rapid sensitive and accurate Spectrophotometric method has been developed for the estimation of Cefepime as pure form and in its formulation. This method is based on reductive complex reaction of Cefepime with 2,2’-Bipyridine at pH - 4 in the presence of Ferric chloride to form orange red colored product which is extractable at 520 nm. Beer’s law is obeyed in the concentration range 5-30 µg.ml<sup>-1</sup>. The product obeyed Beer’s law with molar absorptivity of 1.0534×10<sup>4</sup> l. Mol<sup>-1</sup>cm<sup>-1</sup>. Sandell’s sensitivity 0.04561 µg.cm<sup>2</sup> and RSD% was found to be 0.4254% and recovery of 99.77%. The method was completely validated and proven to be rugged. The interferences of the ingredients and excipients were not observed. The repeatability and the performance of the proved method were established by point and internal hypothesis and through recovery studies.</div></div>","PeriodicalId":9781,"journal":{"name":"Chemical Thermodynamics and Thermal Analysis","volume":"21 ","pages":"Article 100242"},"PeriodicalIF":0.0,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145577800","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":"Simulation and mathematical analysis of L-Cysteine's transfer properties and solvation behavior in mixed water–alcohol solutions","authors":"Adel Noubigh , Rafik Tayeb , Amani A.S. Abdelaziz","doi":"10.1016/j.ctta.2025.100246","DOIUrl":"10.1016/j.ctta.2025.100246","url":null,"abstract":"<div><div>We investigated preferential solvation of L-Cystine (L-Cys) in two aqueous co-solvent systems (methanol (MeOH) and ethanol (EtOH)), utilizing the mole percentage solubility data provided. The inverse Kirkwood-Buff integrals (IKBI) technique was applied over the temperature range of 293.15–323.15 K. In the alcohol (1) + water (2) system, the preference dissolution variables for MeOH/EtOH were negative at all alcohol compositions, indicating that water was the most effective solvent for L-Cys. Across the examined co-solvent mixtures, MeOH systems exhibited the strongest preferential solvation of L-Cys, followed by EtOH solutions. We extensively discussed the enthalpy of dissolution and transfer, alongside entropy and Gibbs free energy. Thermodynamic functions derived from van’t Hoff analysis show that dissolution is endothermic in all mixtures (<span><math><mrow><msub><mstyle><mi>Δ</mi></mstyle><mrow><mi>s</mi><mi>o</mi><mi>l</mi></mrow></msub><msubsup><mi>H</mi><mrow><mi>L</mi><mo>−</mo><mi>C</mi><mi>y</mi><mi>s</mi></mrow><mi>o</mi></msubsup></mrow></math></span> > 0), while the Gibbs energy values (<span><math><mrow><msub><mstyle><mi>Δ</mi></mstyle><mrow><mi>s</mi><mi>o</mi><mi>l</mi></mrow></msub><msubsup><mi>G</mi><mrow><mi>L</mi><mo>−</mo><mi>C</mi><mi>y</mi><mi>s</mi></mrow><mi>o</mi></msubsup></mrow></math></span> > 0) reflect the relatively low affinity of L-Cys for the alcohol-rich media.</div></div>","PeriodicalId":9781,"journal":{"name":"Chemical Thermodynamics and Thermal Analysis","volume":"21 ","pages":"Article 100246"},"PeriodicalIF":0.0,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145615638","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}
Faik M. Mammadov , Dunya M. Babanly , Isfandiyar J. Alverdiyev , Eldar I. Ahmadov , Reyhan M. Agayeva , Mahammad B. Babanly
{"title":"Thermodynamic study of the Fe-In-Se system by the electromotive force method","authors":"Faik M. Mammadov , Dunya M. Babanly , Isfandiyar J. Alverdiyev , Eldar I. Ahmadov , Reyhan M. Agayeva , Mahammad B. Babanly","doi":"10.1016/j.ctta.2026.100274","DOIUrl":"10.1016/j.ctta.2026.100274","url":null,"abstract":"<div><div>This work presents the results of a study on solid-phase equilibria within the FeSe<sub>2</sub>–FeIn<sub>2</sub>Se<sub>4</sub>–In<sub>2</sub>Se<sub>3</sub>–Se compositional region of the system Fe-In-Se and the thermodynamic properties of FeIn<sub>2</sub>Se<sub>4</sub> and FeSe<sub>2</sub> compounds using X-ray diffraction analysis (XRD), differential thermal analysis (DTA) and electromotive force (EMF) methods. It was established that, at room temperature, this subsystem comprises two three-phase regions: FeSe<sub>2</sub>–FeIn<sub>2</sub>Se<sub>4</sub>–Se and FeIn<sub>2</sub>Se<sub>4</sub>–In<sub>2</sub>Se<sub>3</sub>–Se. Based on the EMF measurement data of concentration cells of the type (-) Fe(s) | glycerol + KCl + FeCl<sub>2</sub> | (Fe in alloy) (+) in the temperature range of 300–450 K, linear equations for the temperature dependence of the EMF were obtained for alloys from the above-mentioned three-phase regions and for the two-phase FeSe + Se alloys. From these data, the relative partial molar thermodynamic functions of iron in these alloys at 298 K were calculated. Based on the phase diagram, equations of virtual cell reactions were established, which allowed the calculation of standard thermodynamic functions of formation (Δ<sub>f</sub>G°, Δ<sub>f</sub>H°, Δ<sub>f</sub>S°) and standard entropies (S°) for the FeSe<sub>2</sub> and FeIn<sub>2</sub>Se<sub>4</sub> compounds. Both thermodynamically characterized compounds are of great practical interest as potential environmentally friendly multifunctional materials possessing magnetic, photovoltaic, optical, and other properties.</div></div>","PeriodicalId":9781,"journal":{"name":"Chemical Thermodynamics and Thermal Analysis","volume":"21 ","pages":"Article 100274"},"PeriodicalIF":0.0,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146184621","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}
Jitendra Kumar Swain , Subhraraj Panda , Niharika Das
{"title":"Ultrasonic interferometric analysis of molecular interactions in nano-coatings on metallic surfaces: A review","authors":"Jitendra Kumar Swain , Subhraraj Panda , Niharika Das","doi":"10.1016/j.ctta.2025.100248","DOIUrl":"10.1016/j.ctta.2025.100248","url":null,"abstract":"<div><div>The rapid development of nanotechnology has allowed the creation of nano-engineered coatings that adequately enhance the functional performance of metallic surfaces by offering corrosion resistance, self-cleaning capability, and antimicrobial durability. The long-term efficiency of such coatings, however, will fundamentally be dependent upon the molecular interactions that critically determine their structural stability, adhesion behavior, and environmental responsiveness-all factors usually difficult to determine with conventional methods of surface analysis. This review highlights the novel integration of ultrasonic interferometry as a molecular-level diagnostic tool for nano-coating analysis. The measurement of acoustic parameters including ultrasonic velocity, acoustic impedance, compressibility, free volume, Gibbs free energy, and relaxation time by ultrasonic techniques presents a non-destructive, highly sensitive method to quantify the intermolecular forces along with nanoscale packing density within the coating matrices. Such information enables forecasting and improvement in the performance of coatings before field deployment. The originality of the work consists in relating thermoacoustic parameters with actual functional behaviors of nano-coatings in diverse application sectors, which include marine transportation, biomedical devices, aerospace components, and architectural structures. This review also attempts to highlight the recent challenges in the acoustic interpretation at the nanoscale and points out some bright perspectives concerning the application of AI for ultrasonic signal processing, adaptive self-healing coatings, and in-situ monitoring systems. In summary, this work will show that ultrasonic analysis could provide a strategic framework for the systematic design, characterization, and enhancement of next-generation nano-coatings deposited onto metallic surfaces.</div></div>","PeriodicalId":9781,"journal":{"name":"Chemical Thermodynamics and Thermal Analysis","volume":"21 ","pages":"Article 100248"},"PeriodicalIF":0.0,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145733242","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":"Formulation of the Principle of Energy Quality: Toward a Fourth Law of Thermodynamics","authors":"JA Cobos-Murcia","doi":"10.1016/j.ctta.2026.100265","DOIUrl":"10.1016/j.ctta.2026.100265","url":null,"abstract":"<div><div>The formulation of general principles governing energy degradation and transformation remains an open problem in thermodynamics, particularly for irreversible and coupled processes. In this work, the Principle of Energy Quality is introduced as a unified thermodynamic formulation that characterizes how energy is transformed, degraded, and partially regenerated across physical, chemical, informational, and ecological systems. Within this framework, total energy is partitioned into two complementary components: exergy (<em>E</em>), the convertible fraction into useful work; anergy (<em>A</em>), the fraction degraded through entropy generation; and Onsager coupling potentials (<em>O</em>), which describe the redistribution and partial recovery of degraded energy through coupled irreversible processes. Building on classical exergy–anergy analysis and Onsager’s flux–force formalism, the principle establishes a direct link between entropy production and energy quality loss, while recognizing the structured and potentially regenerative character of degraded energy. The formulation is discussed within the modern enumeration of thermodynamic laws, which includes the zeroth law and acknowledges the historically non-canonical nature of their numbering. In this context, the proposed principle may be regarded as a step toward a fourth law of thermodynamics. The zeroth law defines the reference environment <em>T<sub>0</sub></em>; the first law enforcers energy conservation with explicit partitioning into useful and degraded components; the second law quantifies irreversibility; the third law bounds exergy as <em>T→0</em>; and the proposed fourth law generalizes efficiency and dissipation by identifying anergy as the fundamental measure of energy degradation and regenerative potential.</div></div>","PeriodicalId":9781,"journal":{"name":"Chemical Thermodynamics and Thermal Analysis","volume":"21 ","pages":"Article 100265"},"PeriodicalIF":0.0,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145973298","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":"Eco-friendly corrosion inhibition of API 5L X42 steel in acidic media using Sclerocarya birrea leaf extract: Experimental, thermodynamic and computational insights","authors":"Phenyo Shathani, Enoch Nifise Ogunmuyiwa, Babatunde Abiodun Obadele, Oluseyi Philip Oladijo","doi":"10.1016/j.ctta.2025.100215","DOIUrl":"10.1016/j.ctta.2025.100215","url":null,"abstract":"<div><div>The persistent degradation of Pipeline steels in acidic environments demands effective, low-toxicity inhibitors that are deployable at industrial scale. Plant-based extracts have emerged as promising candidates, but their mechanistic understanding, especially when applied to high-grade pipeline steels under realistic service conditions, is limited. This study aims to evaluate the corrosion inhibition performance and adsorption mechanism of <em>Sclerocarya birrea</em> (marula) ethanolic leaf extract on API 5 L X42 pipeline steel in 1 M H<sub>2</sub>SO<sub>4</sub>. A combined experimental-computational approach was adopted, integrating gravimetric analysis, Open Circuit Potential, Electrochemical Impedance Spectroscopy, and Potentiodynamic Polarization at 303, 313, and 323 K with inhibitor concentrations of 0, 10, and 20 <em>g</em>·L<sup>-1</sup>, applying rigorous error analysis to ensure reproducibility. Spectroscopic and chromatographic analyses (FTIR, UV–Vis, GC–MS, XRD, Raman) revealed oxygen-bearing and π-rich phytoconstituents as active adsorption centers. Maximum inhibition efficiency of 93% (weight-loss) was achieved at 20 <em>g</em>·L⁻¹ and 303 K, with electrochemical data showing increased charge-transfer resistance (1489 → 6359 Ω·cm<sup>2</sup>) and decreased corrosion current density, consistent with mixed-type inhibition dominated by anodic suppression. Thermodynamic analysis revealed ΔG ads values of -9.2 to -10.2 kJ·mol⁻¹, indicating predominantly physisorption, and positive ΔH (up to +47.99 kJ·mol<sup>-1</sup>), suggesting endothermic adsorption. Adsorption followed the Temkin model (R² up to 0.985), implying lateral molecular interactions. Density Functional Theory and Monte Carlo simulations confirmed favorable adsorption geometries on Fe(110) surfaces and highlighted phytol derivatives as the strongest adsorbates. The study demonstrates that <em>S. birrea</em> extract forms a robust, eco-friendly protective layer capable of mitigating acid-induced corrosion of pipeline steel.</div></div>","PeriodicalId":9781,"journal":{"name":"Chemical Thermodynamics and Thermal Analysis","volume":"20 ","pages":"Article 100215"},"PeriodicalIF":0.0,"publicationDate":"2025-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144920009","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":"Determination of vapor-liquid-liquid equilibrium for methyl propionate-water-methyl isobutyrate ternary partial miscibility system under 101.325kPa","authors":"S. Yunhai, L. Yuan, X. Jumei, Z. Shi, W. Hongqun","doi":"10.1016/j.ctta.2025.100226","DOIUrl":"10.1016/j.ctta.2025.100226","url":null,"abstract":"<div><div>An improved Ellis equilibrium distillatory was used to determine vapor-liquid-liquid equilibrium (VLLE) data for binary systems of methyl propionate(1)-water(2), water(2)–methyl isobutyrate (3), as well as methyl propionate(1)- water(2)-methyl isobutyrate(3) ternary partially miscible system. The NRTL and UNIQUAC activity coefficient model integrated in Aspen Plus software were used to correlate the VLLE experimental data. The results showed that the mean absolute deviations of temperature and vapor phase molar fraction correlated by NRTL and UNIQUAC models for methyl propionate (1)-water (2) binary system, were 0.663K , 0.53K , 0.012 and 0.0107, respectively. And for water (2) - methyl isobutyrate (3) binary system, those of them were 0.185 K, 0.181 K, 0.004 and 0.006, respectively. An azeotropic point was found for the two binary partially miscible systems, which were the molar fraction of water 0.3120, 344.65K and 0.4170, 351.55K , respectively. For methyl propionate (1) - water (2) - methyl isobutyrate (3) ternary partially miscible system, an azeotrope was also found, which the temperature, molar fraction of azeotrope for methyl propionate, water and methyl isobutyrate are 338.04 K, 0.5109, 0.3538, 0.1353 respectively. These results may be very useful for optimizing the synthesis, separation, and purification of methyl methacrylate on industrial scale.</div></div>","PeriodicalId":9781,"journal":{"name":"Chemical Thermodynamics and Thermal Analysis","volume":"20 ","pages":"Article 100226"},"PeriodicalIF":0.0,"publicationDate":"2025-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145262337","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}