Pub Date : 2025-11-25DOI: 10.1016/j.jct.2025.107614
Anisa Malik, John O. Bamikole, Caleb Narasigadu
Physical properties such as density, speed of sound, and refractive index are fundamental in the computation of excess properties of chemical mixtures. This gives great insight into the interaction within the mixtures and the prediction of behaviour of the chemical systems. However, not all of these data are readily available for all chemical systems. In this study, the physical properties of propylbenzene, a very important chemical with various industrial uses, were measured at 298.15, 308.15 and 318.15 K with acetone, isooctane and 1-butanol as binary pairs. The measured properties were used to calculate the excess properties, which were regressed with the Redlich-Kister (RK) Equation and an artificial neural network (ANN). The study provides new sets of experimental data, and its findings suggest that the intermolecular interactions of propylbenzene binary systems are stronger in the acetone pair, strong in the 1-butanol pair and weak in the isooctane pair, and the RK and ANN models adequately fit the experimental data, but the performance of the ANN model surpasses that of RK. The data and models in this study can be used in the study of propylbenzene as a fuel blend involving isooctane and 1-butanol, as well as its interactions with acetone as a solvent.
{"title":"Measurement and modelling of thermodynamic and physical properties for the molecular interaction of binary mixtures of Propylbenzene with acetone, isooctane and 1-butanol","authors":"Anisa Malik, John O. Bamikole, Caleb Narasigadu","doi":"10.1016/j.jct.2025.107614","DOIUrl":"10.1016/j.jct.2025.107614","url":null,"abstract":"<div><div>Physical properties such as density, speed of sound, and refractive index are fundamental in the computation of excess properties of chemical mixtures. This gives great insight into the interaction within the mixtures and the prediction of behaviour of the chemical systems. However, not all of these data are readily available for all chemical systems. In this study, the physical properties of propylbenzene, a very important chemical with various industrial uses, were measured at 298.15, 308.15 and 318.15 K with acetone, isooctane and 1-butanol as binary pairs. The measured properties were used to calculate the excess properties, which were regressed with the Redlich-Kister (RK) Equation and an artificial neural network (ANN). The study provides new sets of experimental data, and its findings suggest that the intermolecular interactions of propylbenzene binary systems are stronger in the acetone pair, strong in the 1-butanol pair and weak in the isooctane pair, and the RK and ANN models adequately fit the experimental data, but the performance of the ANN model surpasses that of RK. The data and models in this study can be used in the study of propylbenzene as a fuel blend involving isooctane and 1-butanol, as well as its interactions with acetone as a solvent.</div></div>","PeriodicalId":54867,"journal":{"name":"Journal of Chemical Thermodynamics","volume":"214 ","pages":"Article 107614"},"PeriodicalIF":2.2,"publicationDate":"2025-11-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145625309","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Three vertical sections, X(LiNO3)/X(NaNO3) = 3/2; X(LiNO3) = 0.15 and X(NaNO3)/X(TlNO3) = 1/9 of the LiNO3 + NaNO3 + TlNO3 ternary system have been investigated using simultaneous direct and differential thermal analysis (STA/DTA) and differential scanning calorimetry (DSC) techniques. A thermodynamic optimization was carried out, considering reliable experimental data from the literature and the present work. The calculated vertical sections agreed well with the experimental results.
Two invariant reactions involving the liquid phase were found: a ternary eutectic and a U-type reactions at (384 ± 1) K and (418 ± 1) K, respectively. The melting enthalpy of the ternary eutectic mixture was found to be (85 ± 4) kJ/kg. Revised values of the phase change properties (temperature and enthalpy) of pure TlNO3 were proposed.
{"title":"Phase diagram of the isobaric ternary LiNO3 + NaNO3 + TlNO3 system","authors":"Belgacem Assel , David Boa , Hmida Zamali , Dalila Hellali","doi":"10.1016/j.jct.2025.107613","DOIUrl":"10.1016/j.jct.2025.107613","url":null,"abstract":"<div><div>Three vertical sections, <em>X</em>(LiNO<sub>3</sub>)/<em>X</em>(NaNO<sub>3</sub>) = 3/2; <em>X</em>(LiNO<sub>3</sub>) = 0.15<span><math><mo>,</mo></math></span> and <em>X</em>(NaNO<sub>3</sub>)/<em>X</em>(TlNO<sub>3</sub>) = 1/9 of the LiNO<sub>3</sub> + NaNO<sub>3</sub> + TlNO<sub>3</sub> ternary system have been investigated using simultaneous direct and differential thermal analysis (STA/DTA) and differential scanning calorimetry (DSC) techniques. A thermodynamic optimization was carried out, considering reliable experimental data from the literature and the present work. The calculated vertical sections agreed well with the experimental results.</div><div>Two invariant reactions involving the liquid phase were found: a ternary eutectic and a U-type reactions at (384 ± 1) K and (418 ± 1) K, respectively. The melting enthalpy of the ternary eutectic mixture was found to be (85 ± 4) kJ/kg. Revised values of the phase change properties (temperature and enthalpy) of pure TlNO<sub>3</sub> were proposed.</div></div>","PeriodicalId":54867,"journal":{"name":"Journal of Chemical Thermodynamics","volume":"214 ","pages":"Article 107613"},"PeriodicalIF":2.2,"publicationDate":"2025-11-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145600526","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
In this study, activity coefficients at infinite dilution () were measured for 31 selected organic solutes and water in dihydrolevoglucosenone (Cyrene) using the gas–liquid chromatography (GLC) technique, at 10 K intervals over the temperature range of 303.15 to 333.15 K (p = 101.2 kPa). The obtained data were used to compute the partial molar excess enthalpies (), entropies () and Gibbs free energies () at infinite dilution. These partial excess thermodynamic properties were further used to interpret and discuss the nature of solute–solvent molecular interactions, the influence of enthalpic contribution, and the spontaneity of mixing. Furthermore, the data were used to calculate the selectivity () and capacity () at infinite dilution- key separation parameters for examining the solvent's potential in separating industrially relevant binary mixtures, particularly those with close boiling points or azeotropic behaviour. The calculated values of and were compared with those of other green solvents reported in the literature for mixtures such as n-hexane/thiophene or pyridine, n-heptane/toluene or ethanol, and cyclohexane/ethanol. Cyrene demonstrated promising performance as a green solvent for industrial separation processes, as supported by its favourable and in these binary mixtures.
{"title":"Separation of binary mixtures with the Cyrene solvent: Experimental activity coefficients at infinite dilutions","authors":"Malusi Danisa , Peterson T. Ngema , Suresh Ramsuroop , Kaniki Tumba , Lindokuhle Manyoni , Nkululeko Nkosi","doi":"10.1016/j.jct.2025.107615","DOIUrl":"10.1016/j.jct.2025.107615","url":null,"abstract":"<div><div>In this study, activity coefficients at infinite dilution (<span><math><msubsup><mi>γ</mi><mn>13</mn><mo>∞</mo></msubsup></math></span>) were measured for 31 selected organic solutes and water in dihydrolevoglucosenone (Cyrene) using the gas–liquid chromatography (GLC) technique, at 10 K intervals over the temperature range of 303.15 to 333.15 K (<em>p</em> = 101.2 kPa). The obtained <span><math><msubsup><mi>γ</mi><mn>13</mn><mo>∞</mo></msubsup></math></span> data were used to compute the partial molar excess enthalpies (<span><math><mi>Δ</mi><msup><msub><mi>H</mi><mi>i</mi></msub><mrow><mi>E</mi><mo>,</mo><mo>∞</mo></mrow></msup></math></span>), entropies (<span><math><msub><mi>T</mi><mi>ref</mi></msub><mi>Δ</mi><msubsup><mi>S</mi><mi>i</mi><mrow><mi>E</mi><mo>,</mo><mo>∞</mo></mrow></msubsup></math></span>) and Gibbs free energies (<span><math><mi>Δ</mi><msubsup><mi>G</mi><mi>i</mi><mrow><mi>E</mi><mo>,</mo><mo>∞</mo></mrow></msubsup></math></span>) at infinite dilution. These partial excess thermodynamic properties were further used to interpret and discuss the nature of solute–solvent molecular interactions, the influence of enthalpic contribution, and the spontaneity of mixing. Furthermore, the <span><math><msubsup><mi>γ</mi><mn>13</mn><mo>∞</mo></msubsup></math></span> data were used to calculate the selectivity (<span><math><msubsup><mi>S</mi><mi>ij</mi><mo>∞</mo></msubsup></math></span>) and capacity (<span><math><msubsup><mi>k</mi><mi>j</mi><mo>∞</mo></msubsup></math></span>) at infinite dilution- key separation parameters for examining the solvent's potential in separating industrially relevant binary mixtures, particularly those with close boiling points or azeotropic behaviour. The calculated values of <span><math><msubsup><mi>S</mi><mi>ij</mi><mo>∞</mo></msubsup></math></span> and <span><math><msubsup><mi>k</mi><mi>j</mi><mo>∞</mo></msubsup></math></span> were compared with those of other green solvents reported in the literature for mixtures such as <em>n</em>-hexane/thiophene or pyridine, <em>n</em>-heptane/toluene or ethanol, and cyclohexane/ethanol. Cyrene demonstrated promising performance as a green solvent for industrial separation processes, as supported by its favourable <span><math><msubsup><mi>S</mi><mi>ij</mi><mo>∞</mo></msubsup></math></span>and <span><math><msubsup><mi>k</mi><mi>j</mi><mo>∞</mo></msubsup></math></span> in these binary mixtures.</div></div>","PeriodicalId":54867,"journal":{"name":"Journal of Chemical Thermodynamics","volume":"214 ","pages":"Article 107615"},"PeriodicalIF":2.2,"publicationDate":"2025-11-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145600525","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-11-11DOI: 10.1016/j.jct.2025.107604
M. Melia Rodrigo , Almudena Crespo , Diana M. Galindres-Jiménez , Ana M.T.D.P.V. Cabral , Nicolás Espitia-Galindo , Ana C.F. Ribeiro , Artur J.M. Valente , Miguel A. Esteso
Measurements of both density and ternary mutual diffusion coefficients (D11, D12, D21, D22) are reported for aqueous solutions containing ethambutol dihydrochloride (ethambutol, EMB) (component 1) and different cyclodextrins (that is, α–CD, β–CD, and γ–CD) (component 2) at 298.15 K and at pressure P = 101.3 kPa. The apparent molar volumes, Vφ, were evaluated from the measured densities, ρ, for α–CD, β–CD and γ–CD in aqueous ethambutol solutions at 298.15 K and at pressure P = 101.3 kPa. Furthermore, transfer partial molar volumes at infinite dilution, ΔVφ, are discussed in terms of solute–solute and solute–solvent interactions occurring in the ternary solutions of the present study. These physicochemical properties of this drug in the presence of CDs in aqueous solution provide information that allows us to understand the interactions that are taking place in these systems, and it contributes to proposing mechanisms of the drug transfer process in solution. From ΔVφ0 values different from zero, and negative experimental D21 values, showing that coupled diffusion is not negligible, especially in the case of aqueous ternary system (EMB + β–CD), we can infer that, under these circumstances, the solutes interact with each other, with strong indications of formation of host-guest complexes between each CD and EMB. These findings are supported by computational calculations using Density Functional Theory (DFT).
{"title":"Interaction between cyclodextrins and ethambutol as seen by volumetric and diffusion properties, and computational study","authors":"M. Melia Rodrigo , Almudena Crespo , Diana M. Galindres-Jiménez , Ana M.T.D.P.V. Cabral , Nicolás Espitia-Galindo , Ana C.F. Ribeiro , Artur J.M. Valente , Miguel A. Esteso","doi":"10.1016/j.jct.2025.107604","DOIUrl":"10.1016/j.jct.2025.107604","url":null,"abstract":"<div><div>Measurements of both density and ternary mutual diffusion coefficients (<em>D</em><sub>11</sub>, <em>D</em><sub>12</sub>, <em>D</em><sub>21</sub>, <em>D</em><sub>22</sub>) are reported for aqueous solutions containing ethambutol dihydrochloride (ethambutol, EMB) (component 1) and different cyclodextrins (that is, <em>α</em>–CD, <em>β</em>–CD, and <em>γ</em>–CD) (component 2) at 298.15 K and at pressure <em>P</em> = 101.3 kPa. The apparent molar volumes, <em>V</em><sub><em>φ</em></sub>, were evaluated from the measured densities, <em>ρ</em>, for <em>α</em>–CD, <em>β</em>–CD and <em>γ</em>–CD in aqueous ethambutol solutions at 298.15 K and at pressure <em>P</em> = 101.3 kPa. Furthermore, transfer partial molar volumes at infinite dilution, Δ<em>V</em><sub><em>φ</em></sub>, are discussed in terms of solute–solute and solute–solvent interactions occurring in the ternary solutions of the present study. These physicochemical properties of this drug in the presence of CDs in aqueous solution provide information that allows us to understand the interactions that are taking place in these systems, and it contributes to proposing mechanisms of the drug transfer process in solution. From Δ<em>V</em><sub><em>φ</em></sub><sup>0</sup> values different from zero, and negative experimental <em>D</em><sub>21</sub> values, showing that coupled diffusion is not negligible, especially in the case of aqueous ternary system (EMB + <em>β</em>–CD), we can infer that, under these circumstances, the solutes interact with each other, with strong indications of formation of host-guest complexes between each CD and EMB. These findings are supported by computational calculations using Density Functional Theory (DFT).</div></div>","PeriodicalId":54867,"journal":{"name":"Journal of Chemical Thermodynamics","volume":"213 ","pages":"Article 107604"},"PeriodicalIF":2.2,"publicationDate":"2025-11-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145520250","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-11-09DOI: 10.1016/j.jct.2025.107605
Huanxu Ji , Zenghui Li , Xinzi Zhou , Yi Deng , Jian Yang , Jiangtao Wu , Xianyang Meng
The density and viscosity of butylcyclohexane, cyclooctane and four cycloalkane mixtures (butylcyclohexane + cyclooctane, cyclohexane + cyclooctane, cyclohexane + methylcyclohexane + ethylcyclohexane, cyclohexane + methylcyclohexane + ethylcyclohexane + butylcyclohexane + cyclooctane) were measured by using the vibrating-tube densimeter and the vibrating-wire viscometer within the temperature range of (283.15 to 363.15) K and pressures up to 20 MPa. The combined expanded uncertainties (with a confidence level of 0.95, k = 2) are estimated to be 0.2 % for density and 2.3 % for viscosity. Density data were correlated with the modified Tait equation, while viscosity data were correlated using the modified Tait-Andrade equation. Deviations between experimental and calculated values for density and viscosity were within 0.04 % and 0.65 %, respectively.
{"title":"Density and viscosity measurements of butylcyclohexane, cyclooctane and four cycloalkane mixtures from (283 to 363) K at pressures up to 20 MPa","authors":"Huanxu Ji , Zenghui Li , Xinzi Zhou , Yi Deng , Jian Yang , Jiangtao Wu , Xianyang Meng","doi":"10.1016/j.jct.2025.107605","DOIUrl":"10.1016/j.jct.2025.107605","url":null,"abstract":"<div><div>The density and viscosity of butylcyclohexane, cyclooctane and four cycloalkane mixtures (butylcyclohexane + cyclooctane, cyclohexane + cyclooctane, cyclohexane + methylcyclohexane + ethylcyclohexane, cyclohexane + methylcyclohexane + ethylcyclohexane + butylcyclohexane + cyclooctane) were measured by using the vibrating-tube densimeter and the vibrating-wire viscometer within the temperature range of (283.15 to 363.15) K and pressures up to 20 MPa. The combined expanded uncertainties (with a confidence level of 0.95, <em>k</em> = 2) are estimated to be 0.2 % for density and 2.3 % for viscosity. Density data were correlated with the modified Tait equation, while viscosity data were correlated using the modified Tait-Andrade equation. Deviations between experimental and calculated values for density and viscosity were within 0.04 % and 0.65 %, respectively.</div></div>","PeriodicalId":54867,"journal":{"name":"Journal of Chemical Thermodynamics","volume":"213 ","pages":"Article 107605"},"PeriodicalIF":2.2,"publicationDate":"2025-11-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145520173","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-11-01DOI: 10.1016/j.jct.2025.107603
Sweety Verma , Kavitha Kumari , Suman Gahlyan , Ji Hoon Kim , Juwon Min , Sanjeev Maken
{"title":"Erratum to: “Volumetric, FT-IR, and optical properties of 2–amino-1-butanol with isomeric butanol at 298.15 K–318.15 K using PFP theory and graph theoretical approach” [J. Chem. Thermodyn. 209 (2025) 107524]","authors":"Sweety Verma , Kavitha Kumari , Suman Gahlyan , Ji Hoon Kim , Juwon Min , Sanjeev Maken","doi":"10.1016/j.jct.2025.107603","DOIUrl":"10.1016/j.jct.2025.107603","url":null,"abstract":"","PeriodicalId":54867,"journal":{"name":"Journal of Chemical Thermodynamics","volume":"213 ","pages":"Article 107603"},"PeriodicalIF":2.2,"publicationDate":"2025-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145520251","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-10-25DOI: 10.1016/j.jct.2025.107602
Jun Wang , Xinmiao Zhu , Yuqi Zhao , Fei Long , YinHui Cai , Chunxiang Huang , XinSheng Rui
This study experimentally investigated the vapor–liquid equilibrium (VLE) behavior of binary systems involving diethylene glycol (DEG), an extractive distillation solvent, with either N-methyl aniline (NMA) or N, N-dimethyl aniline (DMA) at a pressure of 15.0 kPa. The results indicate that the interaction between DEG and NMA is stronger than that between DEG and DMA. Moreover, the addition of DEG significantly enhances the relative volatility of DMA with respect to NMA. The experimental data passed thermodynamic consistency tests. The VLE data of the binary systems were correlated using the Wilson, NRTL, and UNIQUAC models, and the results show that the NRTL model provides the best predictive performance. Molecular simulations reveal that hydrogen bonding between DEG and NMA explains the mechanism by which DEG acts as a solvent for the extractive distillation of DMA and NMA. Furthermore, using the NRTL model, the variation in the relative volatility of DMA/NMA was simulated at solvent mole fractions of 0.5, 0.7, and 0.9, as well as the minimum number of theoretical stages required in the distillation process was investigated. This study provides both experimental evidence and theoretical support for the application of DEG in the extractive distillation separation of NMA and DMA.
{"title":"Separation of N-methylbenzamine and N, N-dimethylbenamine by extractive distillation with diethylene glycol as entrainer: Vapor-liquid equilibrium study at 15.0 kPa","authors":"Jun Wang , Xinmiao Zhu , Yuqi Zhao , Fei Long , YinHui Cai , Chunxiang Huang , XinSheng Rui","doi":"10.1016/j.jct.2025.107602","DOIUrl":"10.1016/j.jct.2025.107602","url":null,"abstract":"<div><div>This study experimentally investigated the vapor–liquid equilibrium (VLE) behavior of binary systems involving diethylene glycol (DEG), an extractive distillation solvent, with either <em>N</em>-methyl aniline (NMA) or <em>N</em>, <em>N</em>-dimethyl aniline (DMA) at a pressure of 15.0 kPa. The results indicate that the interaction between DEG and NMA is stronger than that between DEG and DMA. Moreover, the addition of DEG significantly enhances the relative volatility of DMA with respect to NMA. The experimental data passed thermodynamic consistency tests. The VLE data of the binary systems were correlated using the Wilson, NRTL, and UNIQUAC models, and the results show that the NRTL model provides the best predictive performance. Molecular simulations reveal that hydrogen bonding between DEG and NMA explains the mechanism by which DEG acts as a solvent for the extractive distillation of DMA and NMA. Furthermore, using the NRTL model, the variation in the relative volatility of DMA/NMA was simulated at solvent mole fractions of 0.5, 0.7, and 0.9, as well as the minimum number of theoretical stages required in the distillation process was investigated. This study provides both experimental evidence and theoretical support for the application of DEG in the extractive distillation separation of NMA and DMA.</div></div>","PeriodicalId":54867,"journal":{"name":"Journal of Chemical Thermodynamics","volume":"213 ","pages":"Article 107602"},"PeriodicalIF":2.2,"publicationDate":"2025-10-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145466976","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-10-25DOI: 10.1016/j.jct.2025.107600
Yuhao Wang , Feng Liu , Yanlong Lv , Yutong Gong , Yunze Hao , Dongjiang Han , Jun Sui
Ionic liquids (ILs), as a type of emerging working fluid for absorption cycles, exhibit considerable potential for application due to their exceptionally low vapor pressure, excellent thermal stability, and customizability. In this study, the high-temperature thermophysical properties, including the viscosity, thermal stability, and specific heat capacity, of the three aqueous IL solutions of 1-ethyl-3-methylimidazolium dimethyl phosphate, 1-butyl-3-methylimidazolium iodide ([BMIM][I]), and 1-ethylpyridinium bromide ([EPy][Br]) were investigated in a concentration range of 30–70 wt%. Mathematical models relating these thermophysical properties to temperature and concentration were established, achieving an average absolute relative deviation of less than 1 %. Additionally, the high-temperature corrosion behavior of 316 L stainless steel in these IL solutions was assessed. The experimental results indicated that none of the studied ILs underwent thermal decomposition below 220.00 °C. Both [BMIM][I]/H2O and [EPy][Br]/H2O exhibited lower specific heat capacities and viscosities, with measured values of 1.53 mPa·s and 2.79 J·g−1·K−1 at = 0.500 and T = 50.00 °C. Furthermore, the corrosion rate for [BMIM][I]/H2O was found to be as low as 0.0048 mm∙y−1, demonstrating its relatively low corrosivity. These IL systems exhibited good thermal stability, and favorable corrosion resistance, making them promising candidates for use in high-temperature absorption cycles.
{"title":"Thermodynamic properties of three working pairs of ionic liquids + water applied to high-temperature absorption cycles","authors":"Yuhao Wang , Feng Liu , Yanlong Lv , Yutong Gong , Yunze Hao , Dongjiang Han , Jun Sui","doi":"10.1016/j.jct.2025.107600","DOIUrl":"10.1016/j.jct.2025.107600","url":null,"abstract":"<div><div>Ionic liquids (ILs), as a type of emerging working fluid for absorption cycles, exhibit considerable potential for application due to their exceptionally low vapor pressure, excellent thermal stability, and customizability. In this study, the high-temperature thermophysical properties, including the viscosity, thermal stability, and specific heat capacity, of the three aqueous IL solutions of 1-ethyl-3-methylimidazolium dimethyl phosphate, 1-butyl-3-methylimidazolium iodide ([BMIM][I]), and 1-ethylpyridinium bromide ([EPy][Br]) were investigated in a concentration range of 30–70 wt%. Mathematical models relating these thermophysical properties to temperature and concentration were established, achieving an average absolute relative deviation of less than 1 %. Additionally, the high-temperature corrosion behavior of 316 L stainless steel in these IL solutions was assessed. The experimental results indicated that none of the studied ILs underwent thermal decomposition below 220.00 °C. Both [BMIM][I]/H<sub>2</sub>O and [EPy][Br]/H<sub>2</sub>O exhibited lower specific heat capacities and viscosities, with measured values of 1.53 mPa·s and 2.79 J·g<sup>−1</sup>·K<sup>−1</sup> at <span><math><mi>w</mi></math></span> = 0.500 and <em>T</em> = 50.00 °C. Furthermore, the corrosion rate for [BMIM][I]/H<sub>2</sub>O was found to be as low as 0.0048 mm∙y<sup>−1</sup>, demonstrating its relatively low corrosivity. These IL systems exhibited good thermal stability, and favorable corrosion resistance, making them promising candidates for use in high-temperature absorption cycles.</div></div>","PeriodicalId":54867,"journal":{"name":"Journal of Chemical Thermodynamics","volume":"213 ","pages":"Article 107600"},"PeriodicalIF":2.2,"publicationDate":"2025-10-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145418411","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-10-24DOI: 10.1016/j.jct.2025.107587
K. Keerthi , EA Lohith , S. Ravikumar , P. Divya , K. Praveena , S. Venkateswarlu , K. Sivakumar , F. Mohammad , I. Bahadur , N.V.V. Jyothi
The binary mixture with monoethanolamine (MEA) as the predominant component and isomeric cresols as the non-common components were selected for the measurement of densities (ρ) and speed of sound (u) over the complete composition range at different temperatures (303.15 to 318.15) K. The findings of this study were utilized to assess critical parameters such as excess properties of excess molar volume (), excess isentropic compressibility (), excess functions for intermolecular free length () and excess specific acoustic impedance (). To discover learn more about the molecular interactions and structural consequences in these combinations, the partial characteristics were also calculated. The computed results were interpreted utilizing the Prigogine-Flory-Patterson theory, and the excess functions were investigated using the Redlich-Kister polynomial equation. The results were addressed in terms of intermolecular interactions among the component molecules. The experimental sound speed u in the analyzed mixes was compared to several theoretical models to determine the prediction power of pure component attributes. The high-level quantum chemical computations using Density Functional Theory (DFT-B3/LYP) with the 6/311G** (d,p) basis set were carried out to look at hydrogen-bonded complexes, bonding properties, interaction energies, and molecular geometries in the organic solvent phase.
{"title":"Thermodynamic and computational study of non-electrolyte solutions: Insights into molecular interactions","authors":"K. Keerthi , EA Lohith , S. Ravikumar , P. Divya , K. Praveena , S. Venkateswarlu , K. Sivakumar , F. Mohammad , I. Bahadur , N.V.V. Jyothi","doi":"10.1016/j.jct.2025.107587","DOIUrl":"10.1016/j.jct.2025.107587","url":null,"abstract":"<div><div>The binary mixture with monoethanolamine (MEA) as the predominant component and isomeric cresols as the non-common components were selected for the measurement of densities (<em>ρ</em>) and speed of sound (<em>u</em>) over the complete composition range at different temperatures (303.15 to 318.15) K. The findings of this study were utilized to assess critical parameters such as excess properties of excess molar volume (<span><math><msubsup><mi>V</mi><mi>m</mi><mi>E</mi></msubsup></math></span>), excess isentropic compressibility (<span><math><msubsup><mi>K</mi><mi>S</mi><mi>E</mi></msubsup></math></span>), excess functions for intermolecular free length (<span><math><msubsup><mi>L</mi><mi>f</mi><mi>E</mi></msubsup></math></span>) and excess specific acoustic impedance (<span><math><msup><mi>Z</mi><mi>E</mi></msup></math></span>). To discover learn more about the molecular interactions and structural consequences in these combinations, the partial characteristics were also calculated. The computed <span><math><msubsup><mi>V</mi><mi>m</mi><mi>E</mi></msubsup></math></span> results were interpreted utilizing the Prigogine-Flory-Patterson theory, and the excess functions were investigated using the Redlich-Kister polynomial equation. The results were addressed in terms of intermolecular interactions among the component molecules. The experimental sound speed <em>u</em> in the analyzed mixes was compared to several theoretical models to determine the prediction power of pure component attributes. The high-level quantum chemical computations using Density Functional Theory (DFT-B3/LYP) with the 6/311G** (d,p) basis set were carried out to look at hydrogen-bonded complexes, bonding properties, interaction energies, and molecular geometries in the organic solvent phase.</div></div>","PeriodicalId":54867,"journal":{"name":"Journal of Chemical Thermodynamics","volume":"213 ","pages":"Article 107587"},"PeriodicalIF":2.2,"publicationDate":"2025-10-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145418410","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-10-22DOI: 10.1016/j.jct.2025.107599
Xiwei Ye , Peilun Wang , Pengfei Jiang , Zhanxiang Liu , Yitong Dai , Yongsheng Guo , Wenjun Fang
In the global efforts to address environmental challenges and promote sustainable development, the potential of utilizing biomass as an alternative to fossil fuels is substantial. This holds significant implications for environmental protection and sustainable development. The composition of fuel fundamentally determines its physicochemical properties and influences all aspects of engineering applications. To gain a comprehensive understanding of the fundamental physical properties of biomass-blended jet fuel, this study investigates a ternary fuel system comprising pinane, 2,2,4 – trimethylpentane (isooctane), and ethyl octanoate. The densities (ρ) and viscosities (η) of the ternary mixtures and the three corresponding binary mixtures were measured under temperatures T = (293.15 to 333.15) K and pressure p = 0.1 MPa. The excess molar volume () and viscosity deviation (Δη) of binary mixtures were calculated and fitted by employing the Redlich-Kister equation. The values exhibit positive over the entire concentration range in the binary mixtures involving pinane and ethyl octanoate, while they are both negative for the other two binary systems. The Δη values of the three binary systems are all negative. For ternary mixtures, four semi-empirical equations (Clibuka, Singh, Redlich-Kister, and Nagata-Tamura) were utilized to establish the correlations between their and Δη to composition. Among these equations, the Nagata-Tamura equation demonstrates superior fitting accuracy. This research provides valuable data support and guidance for the compatibility investigations of biomass blended jet fuels.
{"title":"Densities and viscosities for the ternary mixtures of pinane + 2,2,4 – trimethylpentane (isooctane) + ethyl octanoate and corresponding binaries at T = (293.15 to 333.15) K","authors":"Xiwei Ye , Peilun Wang , Pengfei Jiang , Zhanxiang Liu , Yitong Dai , Yongsheng Guo , Wenjun Fang","doi":"10.1016/j.jct.2025.107599","DOIUrl":"10.1016/j.jct.2025.107599","url":null,"abstract":"<div><div>In the global efforts to address environmental challenges and promote sustainable development, the potential of utilizing biomass as an alternative to fossil fuels is substantial. This holds significant implications for environmental protection and sustainable development. The composition of fuel fundamentally determines its physicochemical properties and influences all aspects of engineering applications. To gain a comprehensive understanding of the fundamental physical properties of biomass-blended jet fuel, this study investigates a ternary fuel system comprising pinane, 2,2,4 – trimethylpentane (isooctane), and ethyl octanoate. The densities (ρ) and viscosities (η) of the ternary mixtures and the three corresponding binary mixtures were measured under temperatures T = (293.15 to 333.15) K and pressure p = 0.1 MPa. The excess molar volume (<span><math><msubsup><mi>V</mi><mi>m</mi><mi>E</mi></msubsup></math></span>) and viscosity deviation (Δη) of binary mixtures were calculated and fitted by employing the Redlich-Kister equation. The <span><math><msubsup><mi>V</mi><mi>m</mi><mi>E</mi></msubsup></math></span> values exhibit positive over the entire concentration range in the binary mixtures involving pinane and ethyl octanoate, while they are both negative for the other two binary systems. The Δη values of the three binary systems are all negative. For ternary mixtures, four semi-empirical equations (Clibuka, Singh, Redlich-Kister, and Nagata-Tamura) were utilized to establish the correlations between their <span><math><msubsup><mi>V</mi><mi>m</mi><mi>E</mi></msubsup></math></span> and Δη to composition. Among these equations, the Nagata-Tamura equation demonstrates superior fitting accuracy. This research provides valuable data support and guidance for the compatibility investigations of biomass blended jet fuels.</div></div>","PeriodicalId":54867,"journal":{"name":"Journal of Chemical Thermodynamics","volume":"213 ","pages":"Article 107599"},"PeriodicalIF":2.2,"publicationDate":"2025-10-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145365340","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
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