Chemical Thermodynamics and Thermal Analysis最新文献

{"title":"Formation and characterization of β-Cyclodextrin inclusion complexes with 1-Allyl -3 -Methyl dicyanamide ionic liquids","authors":"Z. Barhoumi ,&nbsp;N. Amdouni ,&nbsp;M. Hachicha ,&nbsp;K. Kuperkar ,&nbsp;O. Ghodbane ,&nbsp;R. Besbes","doi":"10.1016/j.ctta.2025.100232","DOIUrl":"10.1016/j.ctta.2025.100232","url":null,"abstract":"<div><div>This work presents a comprehensive study on the aggregation behaviour and inclusion complexation of 1-allyl-3-methylimidazolium dicyanamide ([Amim]DCA) with β-cyclodextrin (β-CD) in aqueous solutions. A multi-technique approach was used to elucidate the nature of the interactions, including conductivity, ultraviolet–visible (UV–VIS) spectroscopy, dynamic light scattering (DLS), and density and viscosity measurements. Conductivity decreased with increasing β-CD concentration, with a significant dip at 1 mM β-CD, indicating 1:1 host-guest stoichiometry. Thermodynamic parameters derived from density and viscosity data, such as apparent molar volume (V_φ), isentropic expansion coefficient (α_P) and activation energy for viscous flow (E_a), further confirmed the confinement of [Amim]DCA within β-CD. Job's plot analysis and binding constant calculations supported the preferential encapsulation of the DCA⁻ anion inside the β-CD cavity while the [Amim]⁺ cation remained solvated bulk water. FTIR spectroscopy corroborated this inclusion mechanism. DLS and zeta potential measurements showed an increase in particle size and a decrease in surface charge upon the addition of β-CD, consistent with the formation of stable host-guest aggregates. These findings enhance our understanding of the IL-cyclodextrin host-guest complex and support its potential applications in nanostructure engineering and drug delivery.</div></div>","PeriodicalId":9781,"journal":{"name":"Chemical Thermodynamics and Thermal Analysis","volume":"20 ","pages":"Article 100232"},"PeriodicalIF":0.0,"publicationDate":"2025-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145473679","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":"Removal of phenol from an aqueous solution using carbon from African potato (hypoxis hemerocallidea) waste","authors":"ND Shooto,&nbsp;PM Thabede","doi":"10.1016/j.ctta.2025.100237","DOIUrl":"10.1016/j.ctta.2025.100237","url":null,"abstract":"<div><div>The concentration of phenol in industrial wastewater has reached alarming proportions, reaching up to 7000 mg/L in some regions. Yet, the permissible level of phenol in drinking water is 0.3 mg/L. This study developed three low-cost adsorbents for removing phenol from water. The adsorbents were synthesized from (i) carbon derived from African potato waste (CAP), (ii) activation of the carbon with phosphoric acid (ACAP), and (iii) carbon activation with sodium hydroxide (BCAP). The BET results showed that the activated adsorbents had a mesoporous structure. SEM images for CAP showed that the sample had a rough surface texture and wrinkles, while ACAP and BCAP had amorphous particles of different shapes and sizes with porous surfaces. Batch adsorption experiments showed that increasing the temperature of the system impaired the uptake of phenol for all adsorbents, indicating that the adsorption process was exothermic. The equilibrium data indicated that the adsorption fits the Langmuir model, with predicted maximum adsorption capacities of 14.76, 61.39 and 71.55 mg/g for CAP, ACAP and BCAP, respectively. In addition, CAP fits the PFO model, while ACAP and BCAP fit the PSO model. The maximum adsorption capacity was achieved at a solution pH of 6. The time-contact effect trends showed three phases: fast adsorption (5-20 min), slow adsorption (20-60 min) and equilibrium (60-120 min). The values of <em>△G^o</em> and <em>△H^o</em> were negative, indicating that the uptake of phenol on the adsorbents was spontaneous and the removal was exothermic. The <em>△H^o</em> value for CAP was -0.591 KJ/mol, indicating physisorption, while ACAP and BCAP were -86.66 and -50.22 KJ/mol, respectively, indicating chemisorption.</div></div>","PeriodicalId":9781,"journal":{"name":"Chemical Thermodynamics and Thermal Analysis","volume":"20 ","pages":"Article 100237"},"PeriodicalIF":0.0,"publicationDate":"2025-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145412379","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":"Temperature-dependent interaction between niacin/D-panthenol in aqueous α-lipoic acid: Physicochemical and spectroscopic analysis","authors":"Rupavalli Talabattula ,&nbsp;Nabaparna Chakraborty ,&nbsp;Kailash Chandra Juglan","doi":"10.1016/j.ctta.2025.100234","DOIUrl":"10.1016/j.ctta.2025.100234","url":null,"abstract":"<div><div>Volumetric and acoustic characteristics of binary (niacin/d-panthenol + water) and ternary (niacin/d-panthenol + α-lipoic acid + water) systems were analysed to understand solute–solvent and solute–solute interactions. Thermodynamic and acoustic properties, including apparent and partial molar volumes, isentropic compressibility, transfer volumes, and interaction ncoefficients, were measured over the temperature range 288.15–318.15 K and at various α-lipoic acid concentrations. The structure-making and structure-breaking tendencies of these systems were assessed using derivative quantities, such as apparent molar expansibility and its temperature dependence. Additional FTIR spectroscopy confirmed hydrogen bonding and revealed temperature-dependent reconfiguration of solvation structures. The combined volumetric, acoustic, and spectroscopic analyses provided a molecular-level understanding of solvation dynamics in vitamin acid mixtures. These findings enhance our understanding of intermolecular interactions and support the development of sustainable co-solvent systems in pharmaceutical and cosmetic formulations, in line with the UN Sustainable Development Goals (SDGs).</div></div>","PeriodicalId":9781,"journal":{"name":"Chemical Thermodynamics and Thermal Analysis","volume":"20 ","pages":"Article 100234"},"PeriodicalIF":0.0,"publicationDate":"2025-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145412378","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":"Dilution enthalpies, osmotic and activity coefficients of aqueous electrolyte binary systems at different temperatures using an extended solvation theory","authors":"Javier Temoltzi-Avila ,&nbsp;Vicente Rico-Ramírez,&nbsp;Gustavo A. Iglesias-Silva","doi":"10.1016/j.ctta.2025.100211","DOIUrl":"10.1016/j.ctta.2025.100211","url":null,"abstract":"<div><div>We present a correlation that accurately captures both solute–solvent and solute–solute interactions. This model is particularly effective in representing concentrated electrolytes, such as those encountered in batteries and industrial brines, thereby offering significant utility for advanced industrial applications. In this work, we have used two models based upon an extended solvation theory to correlate the temperature dependence of activity coefficients, osmotic coefficients, and dilution enthalpies for binary aqueous electrolyte systems. In the first model, the Debye Hückel equation is used with the solvation model (DH-MS model); in the second, the Pitzer-Debye-Hückel equation is used with the same solvation model (PDH-MS model). We have compared the correlating performance of these two models with the Archer extended Pitzer model. Forty-seven aqueous solutions with electrolytes 1:1, 1:2, 2:1 and 2:2 have been used to test these models. When correlating the activity and osmotic coefficients, the average percentage deviation from the Archer model is slightly higher than from the solvation models. In the case of dilution enthalpies, the DH-MS model is better in 63.64 % of the systems, followed by the PDH-MS model with 36.36%. In the case of dilution enthalpies, the Archer model does not outperform the solvation models in any of the systems studied.</div></div>","PeriodicalId":9781,"journal":{"name":"Chemical Thermodynamics and Thermal Analysis","volume":"20 ","pages":"Article 100211"},"PeriodicalIF":0.0,"publicationDate":"2025-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144890497","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":"Non-linear AI based viscosity prediction for binary brine data","authors":"Vinita Sangwan ,&nbsp;Rashmi Bhardwaj ,&nbsp;Marco Alfaro ,&nbsp;Andrés Soto-Bubert ,&nbsp;Roberto Acevedo","doi":"10.1016/j.ctta.2025.100231","DOIUrl":"10.1016/j.ctta.2025.100231","url":null,"abstract":"<div><div>A semi-empirical framework is developed to estimate the viscosity of binary brine systems (m-Pas) over temperatures from 293 to 323 K and molal concentrations between 0 and 4, using a continuous viscosity function <span><math><mrow><mi>η</mi><mo>[</mo><mrow><mi>m</mi><mo>,</mo><mi>T</mi></mrow><mo>]</mo></mrow></math></span> constructed from experimental salt-water data. The modeling employs Machine Learning (ML) algorithms – Artificial Neural Network (ANN), Random Forest Regressor (RFR), and Gaussian Process Regressor (GPR) to optimize prediction accuracy with fewer fitting parameters. Comparative assessment shows that the AI-based approach achieves an average absolute deviation (%AAD) below 1%, outperforming conventional models while utilizing fewer parameters. Specifically, the GPR model yielded the best results with a %AAD of 0.96%, root mean square error (RMSE) of 0.0001, and an R² score of 0.9979, surpassing RFR (%AAD 6.65%) and ANN (%AAD 18.67%). Robustness and model validity are confirmed through rigorous cross-validation and confidence intervals. These findings demonstrate that machine learning, particularly GPR, provides a highly accurate and practical approach for predicting physicochemical properties in aqueous electrolyte environments, enabling effective industrial applications in process optimization and resource management. The results underscore machine learning as a practical approach for modelling physicochemical properties within aqueous electrolyte environments.</div></div>","PeriodicalId":9781,"journal":{"name":"Chemical Thermodynamics and Thermal Analysis","volume":"20 ","pages":"Article 100231"},"PeriodicalIF":0.0,"publicationDate":"2025-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145323882","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":"Recent advances and ongoing challenges in nanofluids-enhanced cooling technologies","authors":"Khairunnisa Waznah Baharin ,&nbsp;Mohd Afzanizam Mohd Rosli ,&nbsp;Mohd Nurazzi Norizan ,&nbsp;Nor Ain Azeany Mohd Nasir ,&nbsp;Nanthini Sridewi Appan ,&nbsp;Noor Aisyah Ahmad Shah ,&nbsp;Intan Juliana Shamsudin ,&nbsp;Norherdawati Kasim ,&nbsp;Mohd Haizal Mohd Husin ,&nbsp;Norli Abdullah","doi":"10.1016/j.ctta.2025.100236","DOIUrl":"10.1016/j.ctta.2025.100236","url":null,"abstract":"<div><div>This review article explores the promising applications and performance enhancements offered by nanofluids in modern cooling systems. Nanofluids an engineered colloidal suspension of nanoparticles within conventional base fluids demonstrates superior thermo-physical properties, such as increased thermal conductivity and improved convective heat transfer capabilities. These characteristics position nanofluids as highly effective alternatives to traditional coolants across a wide spectrum of engineering and industrial domains. The article presents an analysis of contemporary research on nanofluid-based cooling technologies, encompassing diverse applications such as heat pipe systems, automotive thermal management, heating, ventilation, and air conditioning (HVAC) systems, solar thermal collectors, electronic device cooling, and machining processes. Emphasis is placed on the potential of nanofluids to enhance energy efficiency, reduce thermal resistance, and improve overall system performance. In addition to highlighting the advantages, the review also addresses key challenges associated with nanofluid implementation, including nanoparticle stability, economic feasibility, and practical integration into existing systems. By synthesizing current findings and identifying future research directions, this article aims to serve as a valuable resource for researchers, engineers, and policymakers seeking to optimize cooling system performance through the strategic use of nanofluid-based technologies.</div></div>","PeriodicalId":9781,"journal":{"name":"Chemical Thermodynamics and Thermal Analysis","volume":"20 ","pages":"Article 100236"},"PeriodicalIF":0.0,"publicationDate":"2025-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145473680","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":"Thermophysical properties of blended absorbents for CO2 capture: NMDEA with alkanol (C1–C2) at 298.15 K to 318.15 K","authors":"Sweety Verma ,&nbsp;Payal Bhagat ,&nbsp;Manju Rani ,&nbsp;Seungjun Baek ,&nbsp;Juwon Min ,&nbsp;Sanjeev Maken","doi":"10.1016/j.ctta.2025.100243","DOIUrl":"10.1016/j.ctta.2025.100243","url":null,"abstract":"&lt;div&gt;&lt;div&gt;The purpose of this study is to investigate the thermophysical properties and molecular interactions of binary mixtures of N‒methyl diethanolamine (1) with alkanol (C&lt;sub&gt;1&lt;/sub&gt;‒C&lt;sub&gt;2&lt;/sub&gt;) (2) at &lt;em&gt;T&lt;/em&gt; = 298.15 K to 318.15 K and at 0.1 MPa pressure, to gain insight into their structural behavior and intermolecular interactions. These properties would be employed in future studies for CO&lt;sub&gt;2&lt;/sub&gt; absorption.&lt;/div&gt;&lt;div&gt;To achieve this, density (&lt;span&gt;&lt;math&gt;&lt;mi&gt;ρ&lt;/mi&gt;&lt;/math&gt;&lt;/span&gt;), viscosity (&lt;span&gt;&lt;math&gt;&lt;mi&gt;η&lt;/mi&gt;&lt;/math&gt;&lt;/span&gt;), speed of sound (&lt;span&gt;&lt;math&gt;&lt;mi&gt;u&lt;/mi&gt;&lt;/math&gt;&lt;/span&gt;), and refractive index (&lt;span&gt;&lt;math&gt;&lt;msub&gt;&lt;mi&gt;n&lt;/mi&gt;&lt;mi&gt;D&lt;/mi&gt;&lt;/msub&gt;&lt;/math&gt;&lt;/span&gt;), of the mixtures were experimentally measured. Measured data were used to calculate excess molar volume (&lt;span&gt;&lt;math&gt;&lt;msup&gt;&lt;mrow&gt;&lt;msub&gt;&lt;mi&gt;V&lt;/mi&gt;&lt;mi&gt;m&lt;/mi&gt;&lt;/msub&gt;&lt;/mrow&gt;&lt;mi&gt;E&lt;/mi&gt;&lt;/msup&gt;&lt;/math&gt;&lt;/span&gt;), deviation in viscosity (&lt;span&gt;&lt;math&gt;&lt;mrow&gt;&lt;mstyle&gt;&lt;mi&gt;Δ&lt;/mi&gt;&lt;/mstyle&gt;&lt;mi&gt;η&lt;/mi&gt;&lt;/mrow&gt;&lt;/math&gt;&lt;/span&gt;), deviation in the speed of sound (&lt;span&gt;&lt;math&gt;&lt;mrow&gt;&lt;mstyle&gt;&lt;mi&gt;Δ&lt;/mi&gt;&lt;/mstyle&gt;&lt;mi&gt;u&lt;/mi&gt;&lt;/mrow&gt;&lt;/math&gt;&lt;/span&gt;), excess isentropic compressibility (&lt;span&gt;&lt;math&gt;&lt;msup&gt;&lt;mrow&gt;&lt;msub&gt;&lt;mi&gt;κ&lt;/mi&gt;&lt;mi&gt;s&lt;/mi&gt;&lt;/msub&gt;&lt;/mrow&gt;&lt;mi&gt;E&lt;/mi&gt;&lt;/msup&gt;&lt;/math&gt;&lt;/span&gt;), and deviation in refractive index (&lt;span&gt;&lt;math&gt;&lt;mrow&gt;&lt;mstyle&gt;&lt;mi&gt;Δ&lt;/mi&gt;&lt;/mstyle&gt;&lt;msub&gt;&lt;mi&gt;n&lt;/mi&gt;&lt;mi&gt;D&lt;/mi&gt;&lt;/msub&gt;&lt;/mrow&gt;&lt;/math&gt;&lt;/span&gt;), correlated with the RK equation. Partial (&lt;span&gt;&lt;math&gt;&lt;msub&gt;&lt;mover&gt;&lt;mi&gt;V&lt;/mi&gt;&lt;mo&gt;¯&lt;/mo&gt;&lt;/mover&gt;&lt;mi&gt;i&lt;/mi&gt;&lt;/msub&gt;&lt;/math&gt;&lt;/span&gt;) and excess partial (&lt;span&gt;&lt;math&gt;&lt;msubsup&gt;&lt;mover&gt;&lt;mi&gt;V&lt;/mi&gt;&lt;mo&gt;¯&lt;/mo&gt;&lt;/mover&gt;&lt;mi&gt;i&lt;/mi&gt;&lt;mi&gt;E&lt;/mi&gt;&lt;/msubsup&gt;&lt;/math&gt;&lt;/span&gt;) molar volumes were derived to assess molecular contributions. Additionally, theoretical predications of &lt;span&gt;&lt;math&gt;&lt;msup&gt;&lt;mrow&gt;&lt;msub&gt;&lt;mi&gt;V&lt;/mi&gt;&lt;mi&gt;m&lt;/mi&gt;&lt;/msub&gt;&lt;/mrow&gt;&lt;mi&gt;E&lt;/mi&gt;&lt;/msup&gt;&lt;/math&gt;&lt;/span&gt;, &lt;span&gt;&lt;math&gt;&lt;mrow&gt;&lt;mstyle&gt;&lt;mi&gt;Δ&lt;/mi&gt;&lt;/mstyle&gt;&lt;mi&gt;η&lt;/mi&gt;&lt;/mrow&gt;&lt;/math&gt;&lt;/span&gt;, and &lt;span&gt;&lt;math&gt;&lt;msup&gt;&lt;mrow&gt;&lt;msub&gt;&lt;mi&gt;κ&lt;/mi&gt;&lt;mi&gt;s&lt;/mi&gt;&lt;/msub&gt;&lt;/mrow&gt;&lt;mi&gt;E&lt;/mi&gt;&lt;/msup&gt;&lt;/math&gt;&lt;/span&gt;values were performed using a Graph theoretical approach (GTA), and FTIR spectral data were analyzed to validate GTA predications and identify intermolecular interactions.&lt;/div&gt;&lt;div&gt;The results show that the mixtures are strongly influenced by H–bonding, dispersive, and cohesive forces, as well as molecular structure. Negative values of &lt;span&gt;&lt;math&gt;&lt;msup&gt;&lt;mrow&gt;&lt;msub&gt;&lt;mi&gt;V&lt;/mi&gt;&lt;mi&gt;m&lt;/mi&gt;&lt;/msub&gt;&lt;/mrow&gt;&lt;mi&gt;E&lt;/mi&gt;&lt;/msup&gt;&lt;/math&gt;&lt;/span&gt;, &lt;span&gt;&lt;math&gt;&lt;mrow&gt;&lt;mstyle&gt;&lt;mi&gt;Δ&lt;/mi&gt;&lt;/mstyle&gt;&lt;mi&gt;η&lt;/mi&gt;&lt;/mrow&gt;&lt;/math&gt;&lt;/span&gt;, and &lt;span&gt;&lt;math&gt;&lt;msup&gt;&lt;mrow&gt;&lt;msub&gt;&lt;mi&gt;κ&lt;/mi&gt;&lt;mi&gt;s&lt;/mi&gt;&lt;/msub&gt;&lt;/mrow&gt;&lt;mi&gt;E&lt;/mi&gt;&lt;/msup&gt;&lt;/math&gt;&lt;/span&gt; values indicate strong attractive interactions and efficient packing, whereas positive&lt;span&gt;&lt;math&gt;&lt;mrow&gt;&lt;mstyle&gt;&lt;mi&gt;Δ&lt;/mi&gt;&lt;/mstyle&gt;&lt;mi&gt;u&lt;/mi&gt;&lt;/mrow&gt;&lt;/math&gt;&lt;/span&gt; and &lt;span&gt;&lt;math&gt;&lt;mrow&gt;&lt;mstyle&gt;&lt;mi&gt;Δ&lt;/mi&gt;&lt;/mstyle&gt;&lt;msub&gt;&lt;mi&gt;n&lt;/mi&gt;&lt;mi&gt;D&lt;/mi&gt;&lt;/msub&gt;&lt;/mrow&gt;&lt;/math&gt;&lt;/span&gt; reflect enhanced structural ordering. Partial molar volume (&lt;span&gt;&lt;math&gt;&lt;msub&gt;&lt;mover&gt;&lt;mi&gt;V&lt;/mi&gt;&lt;mo&gt;¯&lt;/mo&gt;&lt;","PeriodicalId":9781,"journal":{"name":"Chemical Thermodynamics and Thermal Analysis","volume":"20 ","pages":"Article 100243"},"PeriodicalIF":0.0,"publicationDate":"2025-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145525444","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":"VLE measurement of ternary system containing components of dimethyl oxalate, methanol and 1,2-butanediol under atmospheric pressure","authors":"Rongchun Shen ,&nbsp;Yun Chen ,&nbsp;Shi Zheng ,&nbsp;Yunhai Shi ,&nbsp;Jinghong Zhou ,&nbsp;Wei Li","doi":"10.1016/j.ctta.2025.100227","DOIUrl":"10.1016/j.ctta.2025.100227","url":null,"abstract":"<div><div>Isobaric vapor-liquid Equilibrium (VLE) data for dimethyl oxalate + methanol and methanol + 1,2-butanediol binary systems, as well as the VLE for dimethyl oxalate + methanol + 1,2-butanediol ternary system have been determined using an Ellis equilibrium distiller at 101.325 kPa. The vapor pressure of 1,2-butanol was measured with a Rose equilibrium apparatus under pressure of 0.34 kPa to atmospheric pressure. The thermodynamic consistency tests of the two binary experimental VLE data for dimethyl oxalate + methanol and methanol + 1,2-butanediol were performed according to a statistical method. The two binary experimental data were correlated by the Wilson, non-random two-liquid (NRTL) and universal quasi-chemical (UNIQUAC) activity coefficient models integrated in the authorized Aspen Plus software with the maximum average absolute deviations of 1.42 K for temperature and 0.0153 for vapor phase composition, the binary component interaction parameters were also obtained by this regression. On the basis of these calculated results, the corresponding binary interaction parameters of the dimethyl oxalate and 1,2-butanediol was then regressed from experimental ternary (dimethyl oxalate + methanol +1,2-butanediol) VLE data. These experimental and calculated data are valuable for the separation process design and optimization of dimethyl oxalate hydrogenation to ethylene glycol.</div></div>","PeriodicalId":9781,"journal":{"name":"Chemical Thermodynamics and Thermal Analysis","volume":"20 ","pages":"Article 100227"},"PeriodicalIF":0.0,"publicationDate":"2025-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145262338","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":"Intermolecular interactions of L-alanine and L-valine with the drug ceftriaxone in aqueous solution: A volumetric and viscometric approach","authors":"Ruby Rani ,&nbsp;Daljeet Singh Manhas ,&nbsp;Rajinder Kumar Bamezai ,&nbsp;Saloni Panoch ,&nbsp;Sakshi Sharma ,&nbsp;Indu Sharma ,&nbsp;Ruchi Salaria ,&nbsp;Ruchi Sharma","doi":"10.1016/j.ctta.2025.100229","DOIUrl":"10.1016/j.ctta.2025.100229","url":null,"abstract":"<div><div>To investigate the molecular interactions of L-alanine and L-valine with a cephalosporin antibiotic drug namely, ceftriaxone we have measured the densities and viscosities of L-alanine and L-valine in (0.01 and 0.02) mol. kg⁻¹ ceftriaxone solutions over a temperature range of (305.15, 310.15 and 315.15) K at 0.1MPa pressure. The apparent molar volume, <em>V_ϕ</em>, limiting apparent molar volume, <em>V ⁰_ϕ</em>, the slope, <em>S_v,</em> limiting apparent molar volume of transfer, <em>Δ_trV ⁰_ϕ,</em> limiting apparent molar expansivity, <em>E ⁰_ϕ</em>, and Hepler’s constant, (<em>∂</em>²<em>V ⁰_ϕ</em> /<em>∂T</em>²)<em>_P</em>_, have been calculated from density data. The viscosity data has been used to determine relative viscosity <em>ƞ_r</em>, viscosity <em>B</em>-coefficients, temperature derivative of <em>B</em>-coefficients, <em>dB/dT</em> and viscosity <em>B</em>-coefficients of transfer, <em>∆_trB</em>. The structure-making and structure-breaking behavior of the amino acids were analyzed using the signs and magnitude of Hepler’s constant, (<em>∂</em>²<em>V ⁰_ϕ</em> /<em>∂T</em>²)<em>_P</em> and d<em>B</em>/d<em>T</em> coefficients. The cosphere overlap model was used to interpret the positive transfer volume <em>Δ_trV ⁰_ϕ</em>. The calculated parameters have been discussed in terms of various solute-solute and solute-solvent interactions prevailing in these solutions. The comparison of these effects on the amino acid hydration enables us to have a better understanding of the influence of drug on the protein stabilization.</div></div>","PeriodicalId":9781,"journal":{"name":"Chemical Thermodynamics and Thermal Analysis","volume":"20 ","pages":"Article 100229"},"PeriodicalIF":0.0,"publicationDate":"2025-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145323884","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":"Thermophysical and spectroscopic study of molecular interactions in 1-butyl-3-methylimidazolium tetrafluoroborate + propyl acetate system at ambient temperatures: Experimental and theoretical approach","authors":"M. Durga Bhavani ,&nbsp;T.S. Krishna ,&nbsp;A. Hernandez ,&nbsp;A.K. Nain","doi":"10.1016/j.ctta.2025.100214","DOIUrl":"10.1016/j.ctta.2025.100214","url":null,"abstract":"<div><div>The study presents the investigation of molecular interactions in blended mixtures of 1-butyl-3-methylimidazolium tetrafluoroborate [BMIM][BF₄] + propyl acetate from the measurements of density, <em>ρ</em> and speed of sound, <em>u</em> of pure 1-butyl-3-methylimidazolium tetrafluoroborate [BMIM][BF₄], propyl acetate and their mixtures across entire mole fraction range at temperature from 298.15 – 323.15 K with an interval of 5 K and at pressure, <em>p</em> = 100 kPa. The excess properties for the mixtures, partial molar properties (volume/compressibility), excess partial molar properties (volume/compressibility) of the components across entire mole fraction range; and at infinite dilution were been calculated. The excess molar volumes of these mixtures were predicted theoretically using PFP theory and the results were compared with experimental values. The density data of these mixtures was modelled using PC-SAFT model, whereas a number of models were applied to predict the speed of sound theoretically. Additionally, the FT-IR spectra of pure [BMIM][BF₄], propyl acetate and their near equimolar mixture were recorded and examined to validate the nature and extent of dominant intermolecular interactions.</div></div>","PeriodicalId":9781,"journal":{"name":"Chemical Thermodynamics and Thermal Analysis","volume":"20 ","pages":"Article 100214"},"PeriodicalIF":0.0,"publicationDate":"2025-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145019676","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}