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}
Pub Date : 2025-10-21DOI: 10.1016/j.jct.2025.107601
Wenju Liu, Bin Li, Han Wang, Peiya Cheng, Yuting Zhou, Shuanglin Zhang, Yanmin Shen, Shaofeng Wang
In this work, the equilibrium solubility of dimethyl 2,6-pyridinedicarboxylate (DMPD) was experimentally determined in twelve organic solvents (methyl acetate, dimethyl sulfoxide, tetrahydrofuran, ethyl acetate, isopropyl acetate, butyl acetate, amyl acetate, isopentyl acetate, methanol, ethanol, n-propanol, isopropanol) under atmospheric pressure (P = 0.1 MPa) at a temperature range of 278.15 K–323.15 K by static gravimetric method. Experimental measurements revealed a consistent positive correlation between temperature and solubility, demonstrating that the solubility of DMPD increased monotonically with temperature in all twelve investigated solvent systems. It was found that at a temperature of T = 323.15 K, the general order of DMPD solubility was as follows: dimethyl sulfoxide > methyl acetate > tetrahydrofuran > ethyl acetate > isopropyl acetate > butyl acetate > amyl acetate > isopentyl acetate > methanol > ethanol > n-propanol > isopropanol. Five models (Apelblat model, Yaws model, Wilson model, NRTL model, and Two-Suffix Margules Model) were applied to fit the solubility data. All five thermodynamic models were capable of achieving basically accurate simulations of DMPD solubility. Among them, the Yaws model exhibited an excellent simulation effect on the solubility results of DMPD. Through comprehensive molecular simulations, including Hirshfeld surface (HS) analysis and molecular electrostatic potential surface (MEPs) mapping, complemented by density functional theory (DFT) calculations, we demonstrate that the solvation mechanism of DMPD molecules primarily involves the facile formation of intermolecular hydrogen bonds between DMPD and solvent molecules. This process facilitates the disruption of intrinsic “N⋯H”, “O⋯H” and “H⋯H” hydrogen bonding networks within the crystalline lattice. Combined with van't Hoff calculations, the formation of hydrogen bonds leads to a lowering of the Gibbs free energy of the system, resulting in a more spontaneous solubilization of the DMPD molecule in solution. Finally, the dissolution process of DMPD was analyzed and visualised using molecular dynamics simulations.
{"title":"Solubility determination and dissolution mechanism of dimethyl 2,6-pyridinedicarboxylate in organic solvents: Experimental and simulation studies","authors":"Wenju Liu, Bin Li, Han Wang, Peiya Cheng, Yuting Zhou, Shuanglin Zhang, Yanmin Shen, Shaofeng Wang","doi":"10.1016/j.jct.2025.107601","DOIUrl":"10.1016/j.jct.2025.107601","url":null,"abstract":"<div><div>In this work, the equilibrium solubility of dimethyl 2,6-pyridinedicarboxylate (DMPD) was experimentally determined in twelve organic solvents (methyl acetate, dimethyl sulfoxide, tetrahydrofuran, ethyl acetate, isopropyl acetate, butyl acetate, amyl acetate, isopentyl acetate, methanol, ethanol, <em>n</em>-propanol, isopropanol) under atmospheric pressure (<em>P</em> = 0.1 MPa) at a temperature range of 278.15 K–323.15 K by static gravimetric method. Experimental measurements revealed a consistent positive correlation between temperature and solubility, demonstrating that the solubility of DMPD increased monotonically with temperature in all twelve investigated solvent systems. It was found that at a temperature of <em>T</em> = 323.15 K, the general order of DMPD solubility was as follows: dimethyl sulfoxide > methyl acetate > tetrahydrofuran > ethyl acetate > isopropyl acetate > butyl acetate > amyl acetate > isopentyl acetate > methanol > ethanol > <em>n</em>-propanol > isopropanol. Five models (Apelblat model, Yaws model, Wilson model, NRTL model, and Two-Suffix Margules Model) were applied to fit the solubility data. All five thermodynamic models were capable of achieving basically accurate simulations of DMPD solubility. Among them, the Yaws model exhibited an excellent simulation effect on the solubility results of DMPD. Through comprehensive molecular simulations, including Hirshfeld surface (HS) analysis and molecular electrostatic potential surface (MEPs) mapping, complemented by density functional theory (DFT) calculations, we demonstrate that the solvation mechanism of DMPD molecules primarily involves the facile formation of intermolecular hydrogen bonds between DMPD and solvent molecules. This process facilitates the disruption of intrinsic “N⋯H”, “O⋯H” and “H⋯H” hydrogen bonding networks within the crystalline lattice. Combined with van't Hoff calculations, the formation of hydrogen bonds leads to a lowering of the Gibbs free energy of the system, resulting in a more spontaneous solubilization of the DMPD molecule in solution. Finally, the dissolution process of DMPD was analyzed and visualised using molecular dynamics simulations.</div></div>","PeriodicalId":54867,"journal":{"name":"Journal of Chemical Thermodynamics","volume":"213 ","pages":"Article 107601"},"PeriodicalIF":2.2,"publicationDate":"2025-10-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145365351","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 : 2025-10-21DOI: 10.1016/j.jct.2025.107598
Xueqiang Dong , Bo Tang , Bowen Sheng , Xiongwei Wang , Yanxing Zhao , Maoqiong Gong
In this work, compressed liquid density for the CO2 + R1234yf and CO2 + R1243zf binary mixture was measured based on a newly established isochoric apparatus. The measured density data of propane in the compressed liquid phase are used to calibrate the volume of the sample container, and the liquid phase density data of R1234yf are used to verify the reliability of the volume measurement. 18 data points for the CO2 + R1234yf mixture (xR1234yf = 0.747) and 17 data points for the CO2 + R1243zf mixture (xR1243zf = 0.827) are obtained, which cover the temperature and pressure ranges of 233.15–313.15 K and 1–15 MPa. The combined standard uncertainties of temperature, pressure, density, and composition are 90 mK, 25 kPa, 0.2 %, and 0.006. The experimental density data for the compressed liquid phase were correlated using the Peng-Robinson equation of state (EoS) with van der Waals (vdW) mixing rules. Compared with PR + vdW model and REFPROP 10.0, the average absolute relative deviation (AARD) for the CO2 + R1243zf mixture is 1.12 % and 0.86 %, and the AARD for the CO2 + R1234yf mixture is 0.21 % and 0.18 %. The data from other literature is used to compare the PR + vdW model based on experimental data from this work, and shows good consistency.
{"title":"Measurement and correlation of compressed liquid density for the CO2 + R1234yf and CO2 + R1243zf binary mixture by isochoric method","authors":"Xueqiang Dong , Bo Tang , Bowen Sheng , Xiongwei Wang , Yanxing Zhao , Maoqiong Gong","doi":"10.1016/j.jct.2025.107598","DOIUrl":"10.1016/j.jct.2025.107598","url":null,"abstract":"<div><div>In this work, compressed liquid density for the CO<sub>2</sub> + R1234yf and CO<sub>2</sub> + R1243zf binary mixture was measured based on a newly established isochoric apparatus. The measured density data of propane in the compressed liquid phase are used to calibrate the volume of the sample container, and the liquid phase density data of R1234yf are used to verify the reliability of the volume measurement. 18 data points for the CO<sub>2</sub> + R1234yf mixture (<em>x</em><sub>R1234yf</sub> = 0.747) and 17 data points for the CO<sub>2</sub> + R1243zf mixture (<em>x</em><sub>R1243zf</sub> = 0.827) are obtained, which cover the temperature and pressure ranges of 233.15–313.15 K and 1–15 MPa. The combined standard uncertainties of temperature, pressure, density, and composition are 90 mK, 25 kPa, 0.2 %, and 0.006. The experimental density data for the compressed liquid phase were correlated using the Peng-Robinson equation of state (EoS) with van der Waals (vdW) mixing rules. Compared with PR + vdW model and REFPROP 10.0, the average absolute relative deviation (AARD) for the CO<sub>2</sub> + R1243zf mixture is 1.12 % and 0.86 %, and the AARD for the CO<sub>2</sub> + R1234yf mixture is 0.21 % and 0.18 %. The data from other literature is used to compare the PR + vdW model based on experimental data from this work, and shows good consistency.</div></div>","PeriodicalId":54867,"journal":{"name":"Journal of Chemical Thermodynamics","volume":"213 ","pages":"Article 107598"},"PeriodicalIF":2.2,"publicationDate":"2025-10-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145365349","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 : 2025-10-21DOI: 10.1016/j.jct.2025.107590
Marta Królikowska , Marta Skorupa , Michał Skonieczny , Kamil Paduszyński
This research aims to identify new working fluids for absorption chillers by presenting experimental data on the thermodynamic properties of pure 1-methylpyridinium dimethyl phosphate ([C1Py][DMP]) and N,N,N-triethyl-N-methylammonium dimethyl phosphate ([N1,2,2,2][DMP]), as well as their aqueous solutions. The study includes measurements of vapor-liquid equilibrium (VLE), liquid density, and dynamic viscosity. VLE was measured using an ebulliometric method at temperatures ranging from 338.15 to 368.15 K and pressures up to 85 kPa. A vapor absorption refrigeration cycle was modelled using experimental and literature VLE data for similar ionic liquids, enabling the calculation of performance coefficients and circulation ratios. Additionally, liquid density and viscosity were measured as a function of concentration and temperature. Empirical equations were used to correlate these physicochemical properties. The impact of the IL structure on the system's thermodynamic properties is discussed, contributing to the advancement of knowledge in this field.
{"title":"Thermodynamic and physicochemical properties of aqueous solutions of dimethyl phosphate – based ionic liquids as working pairs in absorption refrigeration: Experimental study and modeling","authors":"Marta Królikowska , Marta Skorupa , Michał Skonieczny , Kamil Paduszyński","doi":"10.1016/j.jct.2025.107590","DOIUrl":"10.1016/j.jct.2025.107590","url":null,"abstract":"<div><div>This research aims to identify new working fluids for absorption chillers by presenting experimental data on the thermodynamic properties of pure 1-methylpyridinium dimethyl phosphate ([C<sub>1</sub>Py][DMP]) and <em>N,N,N</em>-triethyl-<em>N</em>-methylammonium dimethyl phosphate ([N<sub>1,2,2,2</sub>][DMP]), as well as their aqueous solutions. The study includes measurements of vapor-liquid equilibrium (VLE), liquid density, and dynamic viscosity. VLE was measured using an ebulliometric method at temperatures ranging from 338.15 to 368.15 K and pressures up to 85 kPa. A vapor absorption refrigeration cycle was modelled using experimental and literature VLE data for similar ionic liquids, enabling the calculation of performance coefficients and circulation ratios. Additionally, liquid density and viscosity were measured as a function of concentration and temperature. Empirical equations were used to correlate these physicochemical properties. The impact of the IL structure on the system's thermodynamic properties is discussed, contributing to the advancement of knowledge in this field.</div></div>","PeriodicalId":54867,"journal":{"name":"Journal of Chemical Thermodynamics","volume":"213 ","pages":"Article 107590"},"PeriodicalIF":2.2,"publicationDate":"2025-10-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145418412","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 paper, the results of a comprehensive study of solid-phase equilibria in the FeS-In2S3-S system and thermodynamic properties of intermediate phases using DTA, XRD, and EMF methods are presented. Based on the experimental results and literature data, the character of solid-phase equilibria in the Fe-In-S system in the FeS-In2S3-S composition range is established.
From the EMF measurements of the concentration cells of the type (−) FeS(solid) | glycerol + KCl + FeCl2 | (Fe in alloy) (+) in the 300–390 K temperature interval, the relative partial thermodynamic functions of FeS and Fe in alloys were determined. By integrating the Gibbs-Duhem equation from the obtained partial molar quantities of iron, using the thermodynamic data for In2S3, the standard Gibbs free energy of formation and the enthalpy of formation, as well as the standard entropy of the FeIn2S4 compound and solid solutions (FeS)1-x(In2S3)x (x = 0.6; 0.8; 0.9) were calculated.
{"title":"Solid-phase equilibria in the FeS-In2S3-S system, thermodynamic properties of the FеIn2S4 compound and (FeS)1-x(In2S3)x solid solutions","authors":"F.M. Mammadov , D.M. Babanly , S.Z. Imamaliyeva , G.S. Zeynalova , E.I. Ahmadov , M.B. Babanly","doi":"10.1016/j.jct.2025.107585","DOIUrl":"10.1016/j.jct.2025.107585","url":null,"abstract":"<div><div>In this paper, the results of a comprehensive study of solid-phase equilibria in the FeS-In<sub>2</sub>S<sub>3</sub>-S system and thermodynamic properties of intermediate phases using DTA, XRD, and EMF methods are presented. Based on the experimental results and literature data, the character of solid-phase equilibria in the Fe-In-S system in the FeS-In<sub>2</sub>S<sub>3</sub>-S composition range is established.</div><div>From the EMF measurements of the concentration cells of the type (−) FeS(solid) | glycerol + KCl + FeCl<sub>2</sub> | (Fe in alloy) (+) in the 300–390 K temperature interval, the relative partial thermodynamic functions of FeS and Fe in alloys were determined. By integrating the Gibbs-Duhem equation from the obtained partial molar quantities of iron, using the thermodynamic data for In<sub>2</sub>S<sub>3</sub>, the standard Gibbs free energy of formation and the enthalpy of formation, as well as the standard entropy of the FeIn<sub>2</sub>S<sub>4</sub> compound and solid solutions (FeS)<sub>1-x</sub>(In<sub>2</sub>S<sub>3</sub>)<sub>x</sub> (x = 0.6; 0.8; 0.9) were calculated.</div></div>","PeriodicalId":54867,"journal":{"name":"Journal of Chemical Thermodynamics","volume":"213 ","pages":"Article 107585"},"PeriodicalIF":2.2,"publicationDate":"2025-10-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145324039","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 : 2025-10-11DOI: 10.1016/j.jct.2025.107589
Andrey A. Sokolov, Boris N. Solomonov, Mikhail I. Yagofarov
The study of structural parameters that influence the thermodynamics of melting of organic compounds is many decades old. Our recent work revealed a relationship between fusion enthalpy, molar volume change on melting, and molecular structure. In this paper, we continued to analyze the relationship between the shape of the molecule and the thermodynamic properties of melting through a comprehensive study of eight cyclic organic compounds. The fusion enthalpies were determined by DSC, and the densities in the liquid state in the temperature range from Tm to 343 K were measured using a high-precision density meter. The predictive capability of the previously established linear correlation between the molecular sphericity parameter and the ratio between the enthalpy and molar volume changes on melting was confirmed using the experimental data in combination with literature values of crystal phase densities. The above ratios were predicted with RMS of 9 %, which is comparable with the combined experimental accuracy and beyond the known predictive approaches. In addition, the reliability of the molecular dynamics method in the evaluation of the liquid density at the melting temperature was tested and confirmed, which enables the replacement of the experimental procedure for the liquid density measurement when calculating the enthalpy-to-volume changes ratio according to the correlation found.
{"title":"Relationship between enthalpy and volume changes on melting: a case study of eight cyclic organic compounds","authors":"Andrey A. Sokolov, Boris N. Solomonov, Mikhail I. Yagofarov","doi":"10.1016/j.jct.2025.107589","DOIUrl":"10.1016/j.jct.2025.107589","url":null,"abstract":"<div><div>The study of structural parameters that influence the thermodynamics of melting of organic compounds is many decades old. Our recent work revealed a relationship between fusion enthalpy, molar volume change on melting, and molecular structure. In this paper, we continued to analyze the relationship between the shape of the molecule and the thermodynamic properties of melting through a comprehensive study of eight cyclic organic compounds. The fusion enthalpies were determined by DSC, and the densities in the liquid state in the temperature range from <em>T</em><sub>m</sub> to 343 K were measured using a high-precision density meter. The predictive capability of the previously established linear correlation between the molecular sphericity parameter and the ratio between the enthalpy and molar volume changes on melting was confirmed using the experimental data in combination with literature values of crystal phase densities. The above ratios were predicted with <em>RMS</em> of 9 %, which is comparable with the combined experimental accuracy and beyond the known predictive approaches. In addition, the reliability of the molecular dynamics method in the evaluation of the liquid density at the melting temperature was tested and confirmed, which enables the replacement of the experimental procedure for the liquid density measurement when calculating the enthalpy-to-volume changes ratio according to the correlation found.</div></div>","PeriodicalId":54867,"journal":{"name":"Journal of Chemical Thermodynamics","volume":"213 ","pages":"Article 107589"},"PeriodicalIF":2.2,"publicationDate":"2025-10-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145278067","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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