Chemical Thermodynamics and Thermal Analysis最新文献

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Comparative analysis of molecular interactions in PEG–ethanol, PEG–ethanol–epoxy, and PEG–ethanol–epoxy–TiO₂ systems at different temperatures for coating applications 不同温度下涂料用peg -乙醇、peg -乙醇-环氧树脂和peg -乙醇-环氧树脂体系分子相互作用的比较分析
Chemical Thermodynamics and Thermal Analysis Pub Date : 2026-03-01 Epub Date: 2026-01-28 DOI: 10.1016/j.ctta.2026.100275
Niharika Das , Subhraraj Panda , Manoj Kumar Praharaj
{"title":"Comparative analysis of molecular interactions in PEG–ethanol, PEG–ethanol–epoxy, and PEG–ethanol–epoxy–TiO₂ systems at different temperatures for coating applications","authors":"Niharika Das ,&nbsp;Subhraraj Panda ,&nbsp;Manoj Kumar Praharaj","doi":"10.1016/j.ctta.2026.100275","DOIUrl":"10.1016/j.ctta.2026.100275","url":null,"abstract":"<div><div>Ultrasonic methods can be used as a sensitive and non-destructive approach to investigate molecular interactions, structural features, and thermo-physical properties of complex multi-component liquid systems. In this study, a detailed comparative ultrasonic analysis has been conducted for three coating formulatons consisting of a constant 5% concentration of polyethylene glycol (PEG) as follows, (i) PEG and ethanol, (ii) PEG, ethanol, and epoxy, and (iii) PEG, ethanol, and epoxy reinforced with TiO<sub>2</sub> nanoparticles. Ultrasonic properties such as ultrasonic velocity, acoustic impedance, adiabatic compressibility, and free length of intermolecular interaction have been determined at a frequency of 4 MHz using an ultrasonic interferometer at four temperatures (298, 308, 318, and 328) K. In this way, a clear interaction hierarchy has been observed: PEG–ethanol &lt; PEG–ethanol–epoxy &lt; PEG–ethanol–epoxy–TiO₂. Acoustic insights strongly correlate with a wide range of coating performance indicators, which are adhesion, hardness, thermal resistance, and mechanical durability. The study concludes that 5% PEG–ethanol–epoxy–TiO₂ systems indeed represent the most promising characteristics for advanced coating applications where stability, strength, and functional performance have high demands. Ultrasonic characterization thus proves to be an effective predictive tool for optimizing polymeric and nano-composite coating formulations. Temperature elevation weakened interactions in all systems; however, the TiO₂-containing formulation preserved its superior structural stability even at higher temperatures, which showed its robustness.</div></div>","PeriodicalId":9781,"journal":{"name":"Chemical Thermodynamics and Thermal Analysis","volume":"21 ","pages":"Article 100275"},"PeriodicalIF":0.0,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146185154","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}
引用次数: 0
Laws of thermodynamics: Do we need new ones? 热力学定律:我们需要新的吗?
Chemical Thermodynamics and Thermal Analysis Pub Date : 2026-03-01 Epub Date: 2026-01-31 DOI: 10.1016/j.ctta.2026.100277
Syed Arif Kamal
{"title":"Laws of thermodynamics: Do we need new ones?","authors":"Syed Arif Kamal","doi":"10.1016/j.ctta.2026.100277","DOIUrl":"10.1016/j.ctta.2026.100277","url":null,"abstract":"<div><div>This short communication proposes criteria to be considered suitable candidates from among the various versions of the fourth law of thermodynamics.</div></div>","PeriodicalId":9781,"journal":{"name":"Chemical Thermodynamics and Thermal Analysis","volume":"21 ","pages":"Article 100277"},"PeriodicalIF":0.0,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146185152","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}
引用次数: 0
Physico-chemical study on the solvation characteristics of sodium gluconate in aqueous β-cyclodextrin solutions at T= (298.15-318.15) K T= (298.15-318.15) K时葡萄糖酸钠在β-环糊精水溶液中溶剂化特性的理化研究
Chemical Thermodynamics and Thermal Analysis Pub Date : 2026-03-01 Epub Date: 2026-01-19 DOI: 10.1016/j.ctta.2026.100270
Sachindra Kumar Singh , Dhurba Jyoti Roy , Pritika Gurung , Tanmoy Dutta , Biswajit Sinha
{"title":"Physico-chemical study on the solvation characteristics of sodium gluconate in aqueous β-cyclodextrin solutions at T= (298.15-318.15) K","authors":"Sachindra Kumar Singh ,&nbsp;Dhurba Jyoti Roy ,&nbsp;Pritika Gurung ,&nbsp;Tanmoy Dutta ,&nbsp;Biswajit Sinha","doi":"10.1016/j.ctta.2026.100270","DOIUrl":"10.1016/j.ctta.2026.100270","url":null,"abstract":"<div><div>Densities, viscosities and ultrasonic speeds of sodium gluconate in various aqueous molal solutions [<em>m</em> = (0.005–0.020) mol.kg<sup>-1</sup>] of β-cyclodextrin were measured at <em>T</em> = (298.15–318.15) K and ambient pressure <em>P</em> = 101 kPa. Several volumetric, viscometric, thermoacoustic and thermodynamic properties have been determined from the measured data like apparent molar volumes, standard partial molar volumes, apparent specific volumes, standard isobaric partial molar expansibilities and their temperature dependence, viscosity <em>B</em>-coefficients and solvation number, <em>etc</em>. Further, the standard volumes of transfer for sodium gluconate from water to aqueous β-cyclodextrin solutions were derived in order to have insights into the molecular interactions in the ternary solutions and the effects of molality, solute structure and temperature and taste behavior were examined. These findings showed that sodium gluconate acts as a structure maker and that the solute-solvent or ion-solvent interactions dominate in the ternary solutions. <sup>1</sup>H NMR spectroscopic and computational studies were performed to substantiate these findings.</div></div>","PeriodicalId":9781,"journal":{"name":"Chemical Thermodynamics and Thermal Analysis","volume":"21 ","pages":"Article 100270"},"PeriodicalIF":0.0,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146034599","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}
引用次数: 0
Exploring the physicochemical and computational insights of Arisaema propinquum Schott with sodium dodecyl sulfate in hydroethanolic system 用十二烷基硫酸钠在氢乙醇体系中研究鸢尾的理化性质和计算意义
Chemical Thermodynamics and Thermal Analysis Pub Date : 2026-03-01 Epub Date: 2026-01-17 DOI: 10.1016/j.ctta.2026.100269
Deepika B. Prashar , Parveen Kumar , Sunil Kumar , Hemant Sood , Munish Sharma
{"title":"Exploring the physicochemical and computational insights of Arisaema propinquum Schott with sodium dodecyl sulfate in hydroethanolic system","authors":"Deepika B. Prashar ,&nbsp;Parveen Kumar ,&nbsp;Sunil Kumar ,&nbsp;Hemant Sood ,&nbsp;Munish Sharma","doi":"10.1016/j.ctta.2026.100269","DOIUrl":"10.1016/j.ctta.2026.100269","url":null,"abstract":"<div><div><em>Arisaema propinquum,</em> a medicinal plant that has unexplored properties, is found in the Himalayas. It was studied regarding its effects on the thermodynamic characteristics and micellization of sodium dodecyl sulphate (SDS) in mixtures of hydroethanol solvents. This study conducted a thorough analysis of the effects of temperature, solvents, and extracts from both leaves and rhizomes on SDS micellization, thereby highlighting the possibility of developing eco-friendly surfactant formulations. Conductivity measurements were performed up to the critical micelle concentration in different ethanol concentrations (0%, 10%, 30%, and 70% v/v) at the specified temperature range (293.15 K - 308.15 K) as part of the experimental evaluation<em>.</em> Thermodynamic parameters such as standard Gibbs free energy (<span><math><mrow><mstyle><mi>Δ</mi></mstyle><msubsup><mi>G</mi><mi>m</mi><mn>0</mn></msubsup></mrow></math></span>), enthalpy (<span><math><mrow><mstyle><mi>Δ</mi></mstyle><msubsup><mi>H</mi><mi>m</mi><mn>0</mn></msubsup></mrow></math></span>), and entropy (<span><math><mrow><mstyle><mi>Δ</mi></mstyle><msubsup><mi>S</mi><mi>m</mi><mn>0</mn></msubsup></mrow></math></span>), were determined, indicating that micellization occurs spontaneously, is mainly influenced by entropy, and is significantly influenced by temperature-solvent composition. Density functional theory (DFT)-based computational investigations have demonstrated that the addition of SDS not only enhances its reactivity but also its stability when mixed with ethanol. This is evident in the reduction of the HOMO-LUMO energy gap and changes in the electron distribution, allowing for detectable alterations in the species. Notably, the process of micellization was gradually shifted from endothermic to exothermic as the concentration of ethanol increased, with 70% v/v ethanol being the most favourable for both enthalpy and entropy. The results not only provide a better understanding of the molecular level of hydrophobic interactions in mixed solvent systems but also highlight the usefulness of plant-derived modifiers in pharmaceutical applications, such as antimicrobial and anticancer studies, among others.</div></div>","PeriodicalId":9781,"journal":{"name":"Chemical Thermodynamics and Thermal Analysis","volume":"21 ","pages":"Article 100269"},"PeriodicalIF":0.0,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146034691","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}
引用次数: 0
Ensemble machine learning models for ternary electrolyte viscosity prediction 三元电解质粘度预测的集成机器学习模型
Chemical Thermodynamics and Thermal Analysis Pub Date : 2026-03-01 Epub Date: 2026-02-04 DOI: 10.1016/j.ctta.2026.100278
Vinita Sangwan , Rashmi Bhardwaj , Andrés Soto-Bubert , Roberto Acevedo
{"title":"Ensemble machine learning models for ternary electrolyte viscosity prediction","authors":"Vinita Sangwan ,&nbsp;Rashmi Bhardwaj ,&nbsp;Andrés Soto-Bubert ,&nbsp;Roberto Acevedo","doi":"10.1016/j.ctta.2026.100278","DOIUrl":"10.1016/j.ctta.2026.100278","url":null,"abstract":"<div><div>Accurate viscosity prediction in ternary electrolyte systems is essential for oil and gas drilling, geothermal operations, and brine processing. This comprehensive study compared three boosting-based ensemble machine learning algorithms - Gradient Boosting Regressor (GB), Extra Gradient Boosting (XGBoost), and Adaptive Boosting (AdaBoost) for predicting viscosity in Ca<span><math><mrow><mi>C</mi><msub><mi>l</mi><mn>2</mn></msub></mrow></math></span>-NaCl–<span><math><mrow><msub><mi>H</mi><mn>2</mn></msub><mi>O</mi></mrow></math></span> (Ternary 1, <em>n</em> = 252) and KCl–NaCl–<span><math><mrow><msub><mi>H</mi><mn>2</mn></msub><mi>O</mi></mrow></math></span> (Ternary 2, <em>n</em> = 122) systems using rigorous mathematical methodology comprising 92+ equations, 5-fold cross-validation generating 2535 runs, and optimization across 507 hyperparameter configurations. Gradient Boosting achieved superior performance on both systems with <span><math><mrow><mi>R</mi><mi>²</mi></mrow></math></span> = 0.9946 (%AAD = 1.8746 %) for Ternary 1 and <span><math><mrow><mi>R</mi><mi>²</mi></mrow></math></span> = 0.9852 (%AAD = 1.4280 %) for Ternary 2, placing predictions within the “Excellent” industry standard, while demonstrating exceptional robustness by maintaining <span><math><mrow><mi>R</mi><mi>²</mi></mrow></math></span> &gt; 0.98 despite 48 % dataset reduction and achieving near-machine-precision convergence (error = 1.7 <span><math><mrow><mo>×</mo><msup><mrow><mn>10</mn></mrow><mrow><mo>−</mo><mn>10</mn></mrow></msup></mrow></math></span> at 200 iterations) with minimal overfitting. XGBoost exhibited system-dependent performance with competitive results on complex divalent systems (<span><math><mrow><mi>R</mi><mi>²</mi></mrow></math></span> = 0.9922) but degraded performance on simpler monovalent systems (<span><math><mrow><mi>R</mi><mi>²</mi></mrow></math></span> = 0.9706, %AAD = 2.7686 %) due to over-regularization, while AdaBoost proved unsuitable with %AAD &gt; 3.7 % reflecting fundamental misalignment between exponential loss and regression objectives. These findings establish Gradient Boosting as the optimal algorithm for ternary electrolyte viscosity prediction with geometric convergence rate providing theoretical justification for superiority, suitable for immediate industrial deployment, with future research directions including adaptive regularization strategies, extension to multicomponent systems, pressure effect incorporation, and exploration of deep learning alternatives.</div></div>","PeriodicalId":9781,"journal":{"name":"Chemical Thermodynamics and Thermal Analysis","volume":"21 ","pages":"Article 100278"},"PeriodicalIF":0.0,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146184638","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}
引用次数: 0
Molecular dynamics investigations on the condensation and thermophysical properties of R450A on different surfaces R450A在不同表面上的缩聚和热物理性质的分子动力学研究
Chemical Thermodynamics and Thermal Analysis Pub Date : 2026-03-01 Epub Date: 2025-12-26 DOI: 10.1016/j.ctta.2025.100259
Misbah Khan , Muhammad Asif Shakoori , Chen Ning , Jian Wen
{"title":"Molecular dynamics investigations on the condensation and thermophysical properties of R450A on different surfaces","authors":"Misbah Khan ,&nbsp;Muhammad Asif Shakoori ,&nbsp;Chen Ning ,&nbsp;Jian Wen","doi":"10.1016/j.ctta.2025.100259","DOIUrl":"10.1016/j.ctta.2025.100259","url":null,"abstract":"<div><div>Properties of materials play an essential role in increasing the performance of heat exchangers in refrigeration and air conditioning systems, leading to greater energy efficiency and minimizing environmental impact. In this work, molecular dynamics simulations have been used to investigate the condensation processes and corresponding thermal properties of R450A on various solid surfaces, such as silver, copper, aluminum, nickel, and iron. Our investigations reveal that material properties such as heat transfer efficiency have a significant influence on condensation rate and related thermal properties of refrigerants and surfaces. It is observed that the condensation rate is directly proportional to the thermal conductivity of the material. Silver material has a higher condensation rate (<em>t</em> = 80 ps) due to high thermal conductivity. The R450A condenses on other materials for time <em>t</em> = 100 ps, 125 ps, 135 ps and 150 ps for copper, aluminum, nickel, and iron, respectively. In addition, we also analyzed other properties related to the condensation process, such as density, energy, velocities, and temperature. The variations in these properties are consistent with the condensation process. These investigations are helpful for identifying the most efficient materials for heat exchangers and condensers, offering valuable guidance for optimizing refrigeration and air conditioning system design and improving thermal management technologies.</div></div>","PeriodicalId":9781,"journal":{"name":"Chemical Thermodynamics and Thermal Analysis","volume":"21 ","pages":"Article 100259"},"PeriodicalIF":0.0,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145880392","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}
引用次数: 0
Viscosities and thermodynamics of viscous flow of N-methylformamide/N-methylacetamide + polyethylene glycol 200/300/400 binary systems: Experimental and theoretical exploration n -甲基甲酰胺/ n -甲基乙酰胺+聚乙二醇200/300/400二元体系粘滞流动的粘度和热力学:实验和理论探索
Chemical Thermodynamics and Thermal Analysis Pub Date : 2026-03-01 Epub Date: 2025-11-06 DOI: 10.1016/j.ctta.2025.100245
Anil Kumar Nain , Abhimanyu Nain
{"title":"Viscosities and thermodynamics of viscous flow of N-methylformamide/N-methylacetamide + polyethylene glycol 200/300/400 binary systems: Experimental and theoretical exploration","authors":"Anil Kumar Nain ,&nbsp;Abhimanyu Nain","doi":"10.1016/j.ctta.2025.100245","DOIUrl":"10.1016/j.ctta.2025.100245","url":null,"abstract":"<div><div>The viscosities of binary mixtures of N-methylformamide (NMF)/N-methylacetamide (NMA) with polyethylene glycols (PEG 200/300/400), including those of pure liquids, have been measured across the entire range of composition at temperatures, <em>T</em>/<em>K</em>= (293.15 – 323.15) and atmospheric pressure. The experimental viscosity data have been correlated with suitable equations to represent the composition and temperature dependence of these physicochemical properties. Using the experimental data, the deviations in viscosity and excess free energy of activation of viscous flow have been calculated. The deviations in viscosity and excess free energy of activation of viscous flow were correlated by the Redlich-Kister equation. The variations of deviations in viscosity and excess free energy of activation of viscous flow with composition/temperature have been interpreted in terms of intermolecular interactions in these mixtures. The magnitude of interaction in these mixtures follows the order: NMA &gt; NMF for each PEG and PEG 400 &gt; PEG 300 &gt; PEG 200 for each amide. Additionally, the thermodynamic parameters, <em>viz.</em>, Arrhenius activation energy, free energy, enthalpy, and entropy of activation of viscous flow have also been calculated using Arrhenius and Eyring concepts. The results have been analyzed to describe the thermodynamics of viscous flow behaviour of these systems. Further, the viscosity of the binary mixtures was estimated theoretically using various empirical/semi-empirical viscosity relations and the results were compared with the experimental data.</div></div>","PeriodicalId":9781,"journal":{"name":"Chemical Thermodynamics and Thermal Analysis","volume":"21 ","pages":"Article 100245"},"PeriodicalIF":0.0,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145500306","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}
引用次数: 0
Investigation of thermal kinetics and phase transformation in Ag-modified anatase–bronze TiO2 nanostructures ag修饰锐钛矿-青铜TiO2纳米结构的热动力学和相变研究
Chemical Thermodynamics and Thermal Analysis Pub Date : 2026-03-01 Epub Date: 2026-01-28 DOI: 10.1016/j.ctta.2026.100276
Saim A. Khatri , Sunil H. Chaki , Sefali R. Patel , Sagnik Mukherjee , Sandip V. Bhatt
{"title":"Investigation of thermal kinetics and phase transformation in Ag-modified anatase–bronze TiO2 nanostructures","authors":"Saim A. Khatri ,&nbsp;Sunil H. Chaki ,&nbsp;Sefali R. Patel ,&nbsp;Sagnik Mukherjee ,&nbsp;Sandip V. Bhatt","doi":"10.1016/j.ctta.2026.100276","DOIUrl":"10.1016/j.ctta.2026.100276","url":null,"abstract":"<div><div>In this work, the non-isothermal thermo-kinetics and phase transition processes in mixed-phase anatase-bronze titanium dioxide (TiO<sub>2</sub>) (MP–TiO<sub>2</sub>) nanostructures and Ag-modified MP–TiO<sub>2</sub> nanostructures are explored. The samples are prepared by a solution-controlled precipitation method, in which the addition of silver precursors causes a ‘gel-like’ growth process and produces an interconnected morphology with a higher density. X-ray diffraction patterns and Raman spectra verify the coexistence of tetragonal anatase and monoclinic phases of TiO<sub>2</sub> (bronze) in both samples. Thermal analyses show dual transition processes during hydroxide to oxide transformation and anatase/ bronze to rutile phase transition.</div><div>The kinetics of transformation are studied using different non-isothermal methods that complement each other, such as Kissinger peak analysis, isoconversional methods of Friedman and Kissinger-Akahira-Sunose, and model-based Coats-Redfern analysis. The data reveal that Ag modification lowers the apparent activation energy of the low-temperature hydroxide-to-oxide transformation but raises it substantially for the anatase/bronze-to-rutile transformation, in contrast to its effect on lowering the transformation temperature. This immediately reveals that there is a decoupling of nucleation versus growth, where Ag functions as an agent facilitating rutile nucleation shortly after transformation onset but acts as an inhibitor in the growth of different phases.</div></div>","PeriodicalId":9781,"journal":{"name":"Chemical Thermodynamics and Thermal Analysis","volume":"21 ","pages":"Article 100276"},"PeriodicalIF":0.0,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146184619","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}
引用次数: 0
Thermo-acoustic and spectroscopic approach for understanding molecular interactions between glycolic acid and B Vitamins 用热声和光谱方法了解乙醇酸和B族维生素之间的分子相互作用
Chemical Thermodynamics and Thermal Analysis Pub Date : 2026-03-01 Epub Date: 2026-02-05 DOI: 10.1016/j.ctta.2026.100279
Rupavalli Talabattula , Nabaparna Chakraborty , Kailash Chandra Juglan , Raman Kamboj
{"title":"Thermo-acoustic and spectroscopic approach for understanding molecular interactions between glycolic acid and B Vitamins","authors":"Rupavalli Talabattula ,&nbsp;Nabaparna Chakraborty ,&nbsp;Kailash Chandra Juglan ,&nbsp;Raman Kamboj","doi":"10.1016/j.ctta.2026.100279","DOIUrl":"10.1016/j.ctta.2026.100279","url":null,"abstract":"<div><div>This study examines the thermodynamic properties of ternary mixtures containing D-Panthenol, niacin, and glycolic acid. At 0.1 MPa, experiments were conducted at temperatures ranging from 288.15 K to 318.15 K. The apparent and partial isentropic compression per mole was calculated using sound speed measurements. Key parameters, including the volume per mole apparent, the volume per mole partial, and the change in partial molar transfer volume, were determined using experimental density measurements. Solute-solvent interactions were found by pair and triplet coefficient analysis. The ternary mixture corresponding to the interactions of solvents and solutes is evaluated by computing the interaction coefficients using these thermodynamic parameters. Furthermore, determining values for specific heat ratio offers a more in-depth understanding of molecular behaviour and structural dynamics in these mixtures. An FTIR spectroscopic examination of the mixes (glycolic acid + water) and (glycolic acid + niacin/D-Panthenol) provided more insight into solute-solvent interactions. FTIR spectrum analysis confirmed the presence of H-bonds in the studied systems, as evidenced by the displacement of the O-H stretching band.</div></div>","PeriodicalId":9781,"journal":{"name":"Chemical Thermodynamics and Thermal Analysis","volume":"21 ","pages":"Article 100279"},"PeriodicalIF":0.0,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146184622","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}
引用次数: 0
Temperature influence on the solvation, transport, and dielectric properties of the {NaPF₆–dimethyl sulfoxide} electrolyte system used in sodium-ion battery technology: A molecular dynamics approach and DFT study 温度对钠离子电池技术中使用的{NaPF₆-二甲基亚砜}电解质体系溶剂化、输运和介电性能的影响:分子动力学方法和DFT研究
Chemical Thermodynamics and Thermal Analysis Pub Date : 2026-03-01 Epub Date: 2026-01-22 DOI: 10.1016/j.ctta.2026.100271
Soumia CHLIYAH, Sanaa RABII, Ayoub LAHMIDI, Samir CHTITA, Mhammed EL KOUALI, Abdelkbir ERROUGUI
{"title":"Temperature influence on the solvation, transport, and dielectric properties of the {NaPF₆–dimethyl sulfoxide} electrolyte system used in sodium-ion battery technology: A molecular dynamics approach and DFT study","authors":"Soumia CHLIYAH,&nbsp;Sanaa RABII,&nbsp;Ayoub LAHMIDI,&nbsp;Samir CHTITA,&nbsp;Mhammed EL KOUALI,&nbsp;Abdelkbir ERROUGUI","doi":"10.1016/j.ctta.2026.100271","DOIUrl":"10.1016/j.ctta.2026.100271","url":null,"abstract":"<div><div>In the current context of the energy transition, sodium-ion batteries are emerging as a promising alternative to lithium-ion batteries, mainly due to the natural abundance of sodium and its lower cost. This work focuses on the study of solvation properties, ionic mobility, and dielectric behavior of an electrolytic system composed of NaPF₆ salt, known for its high ionic conductivity and stability, dissolved in the polar aprotic solvent dimethyl sulfoxide (DMSO). The combination of two molecular simulation approaches, namely Molecular Dynamics (MD) and Density Functional Theory (DFT), allowed us to analyze these properties at various temperatures ranging from 298.15 to 373.15 K. Molecular dynamics simulations were performed using the GROMACS software, employing the OPLS-AA force field to describe the interactions between the species constituting the studied system, under atmospheric pressure and at a fixed concentration of 1 M. Furthermore, DFT calculations were carried out using the ORCA software to compare and validate the structural results obtained from the molecular dynamics approach, by computing interatomic distances, charge density on each atom, and vibrational frequencies. These calculations were performed using the B3LYP functional combined with the def2-TZVP and 6–311++<em>G</em>(d,p) basis sets, while solvent effects were considered through the conductor-like polarizable continuum model (CPCM). Finally, this study provided new and essential insights for the optimization of potential electrolytic systems designed for sodium-ion battery technology, thereby opening new perspectives for the development of higher-performance batteries.</div></div>","PeriodicalId":9781,"journal":{"name":"Chemical Thermodynamics and Thermal Analysis","volume":"21 ","pages":"Article 100271"},"PeriodicalIF":0.0,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146184620","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}
引用次数: 0
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