Pub Date : 2025-09-12DOI: 10.1016/j.jct.2025.107581
Jun Wang , JiaRui Sun , Ming Shang , Chunxiang Huang , XinSheng Rui
{"title":"Corrigendum to “Isobaric vapour-liquid equilibrium for systems of propionic acid, butanoic acid and 1,4-butyrolactone at 15.0 kPa” [J. Chem. Thermodyn. 186 (2023) 107143","authors":"Jun Wang , JiaRui Sun , Ming Shang , Chunxiang Huang , XinSheng Rui","doi":"10.1016/j.jct.2025.107581","DOIUrl":"10.1016/j.jct.2025.107581","url":null,"abstract":"","PeriodicalId":54867,"journal":{"name":"Journal of Chemical Thermodynamics","volume":"212 ","pages":"Article 107581"},"PeriodicalIF":2.2,"publicationDate":"2025-09-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145332519","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 : 2025-09-12DOI: 10.1016/j.jct.2025.107582
Xinrui Hou, Zhigao Sun
This work first reports thiazolidine as a novel inhibitor for carbon dioxide hydrates. Hydrate equilibrium conditions of carbon dioxide with thiazolidine were experimentally determined by isochoric stepwise heating method in this paper. The testing results indicated that adding thiazolidine moved phase equilibrium curve of hydrate toward lower temperature and higher pressure area, demonstrating its effectiveness as a thermodynamic inhibitor. The inhibition effect of thiazolidine on hydrate formation increased when more thiazolidine was added. The inhibition effect was most significant at the concentration of 22.5 wt% thiazolidine within the concentration range measured in this work. Combined with the low toxicity, good biodegradability, excellent water solubility, and simple green synthesis process, thiazolidine is an environmentally friendly thermodynamic inhibitor of carbon dioxide hydrate formation.
{"title":"Effect of Thiazolidine as thermodynamic inhibitor on hydrate phase equilibrium conditions of carbon dioxide","authors":"Xinrui Hou, Zhigao Sun","doi":"10.1016/j.jct.2025.107582","DOIUrl":"10.1016/j.jct.2025.107582","url":null,"abstract":"<div><div>This work first reports thiazolidine as a novel inhibitor for carbon dioxide hydrates. Hydrate equilibrium conditions of carbon dioxide with thiazolidine were experimentally determined by isochoric stepwise heating method in this paper. The testing results indicated that adding thiazolidine moved phase equilibrium curve of hydrate toward lower temperature and higher pressure area, demonstrating its effectiveness as a thermodynamic inhibitor. The inhibition effect of thiazolidine on hydrate formation increased when more thiazolidine was added. The inhibition effect was most significant at the concentration of 22.5 wt% thiazolidine within the concentration range measured in this work. Combined with the low toxicity, good biodegradability, excellent water solubility, and simple green synthesis process, thiazolidine is an environmentally friendly thermodynamic inhibitor of carbon dioxide hydrate formation.</div></div>","PeriodicalId":54867,"journal":{"name":"Journal of Chemical Thermodynamics","volume":"212 ","pages":"Article 107582"},"PeriodicalIF":2.2,"publicationDate":"2025-09-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145121277","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 : 2025-09-09DOI: 10.1016/j.jct.2025.107579
Min Zheng , Hongkun Zhao
The comprehensive solubilities of furosemide (I) in sixteen pure solvents were ascertained using the method of shake-flask saturation, together with experimental and computational approaches. The furosemide (I) solubility increased with rising temperature. It was highest in ethyl acetate, and lowest in water. No solvation, together with crystal transition, was observed during the trial process, as indicated by X-ray powder diffraction (XRD) scans. Apelblat equation provided the best correlation results. The Wilson equation was employed to calculate the dissolving thermodynamic parameters. Furthermore, the acidity-basicity characteristics of static electricity were illustrated utilizing the minimum negative and maximum positive electrostatic potential of the furosemide molecule surface. The intermolecular interactions of furosemide with solvents were examined using molecular dynamic simulation and density functional theory (DFT) calculations, and Hirshfeld partition-based independent gradient analysis.
{"title":"Research on furosemide (form I) in sixteen mono-solvents: Solubility determination and models, thermodynamic analysis, DFT calculation and molecular dynamic simulation","authors":"Min Zheng , Hongkun Zhao","doi":"10.1016/j.jct.2025.107579","DOIUrl":"10.1016/j.jct.2025.107579","url":null,"abstract":"<div><div>The comprehensive solubilities of furosemide (I) in sixteen pure solvents were ascertained using the method of shake-flask saturation, together with experimental and computational approaches. The furosemide (I) solubility increased with rising temperature. It was highest in ethyl acetate, and lowest in water. No solvation, together with crystal transition, was observed during the trial process, as indicated by X-ray powder diffraction (XRD) scans. Apelblat equation provided the best correlation results. The Wilson equation was employed to calculate the dissolving thermodynamic parameters. Furthermore, the acidity-basicity characteristics of static electricity were illustrated utilizing the minimum negative and maximum positive electrostatic potential of the furosemide molecule surface. The intermolecular interactions of furosemide with solvents were examined using molecular dynamic simulation and density functional theory (DFT) calculations, and Hirshfeld partition-based independent gradient analysis.</div></div>","PeriodicalId":54867,"journal":{"name":"Journal of Chemical Thermodynamics","volume":"212 ","pages":"Article 107579"},"PeriodicalIF":2.2,"publicationDate":"2025-09-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145105837","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 : 2025-09-07DOI: 10.1016/j.jct.2025.107580
Lijiao Ma , Yudong Ding , Yi Zhang , Xun Zhu , Hong Wang , Min Cheng , Qiang Liao
To reduce CO2 emissions and address issues with conventional amine-based aqueous absorbents, a mixed nonaqueous solution of monoethanolamine (MEA) and N,N-dimethylformamide (DMF) was proposed. The density, dynamic viscosity and refractive index of fresh MEA-DMF solutions (10-50 wt% MEA) and CO2-loaded solutions (0.10–0.51 mol CO2·(mol MEA)−1) were measured across the temperature range of 298.15–333.15 K. The values for fresh solutions were correlated with concentration and temperature using the Jouyban-Acree model (JAM) and an exponential equation. Then the results after CO2 absorption were derived from the CO2 loading amount. Additionally, CO2 absorption performance of MEA-DMF with various concentrations at 303.15–333.15 K and 9.64–134.52 kPa was assessed to determine gas-liquid equilibrium and develop semi-empirical correlations. Nuclear magnetic resonance (NMR) analysis confirmed that carbamate was the primary product formed after CO2 absorption in the nonaqueous absorbent. These studies provide essential data for equipment design and absorbent optimization. MEA-DMF solutions demonstrate favorable viscosity and CO2 absorption performance, supporting the potential use of nonaqueous absorbents in industrial CO2 capture technologies.
{"title":"Investigation of thermophysical properties and CO2 equilibrium solubility in nonaqueous mixtures of monoethanolamine (MEA) and N,N-dimethylformamide (DMF)","authors":"Lijiao Ma , Yudong Ding , Yi Zhang , Xun Zhu , Hong Wang , Min Cheng , Qiang Liao","doi":"10.1016/j.jct.2025.107580","DOIUrl":"10.1016/j.jct.2025.107580","url":null,"abstract":"<div><div>To reduce CO<sub>2</sub> emissions and address issues with conventional amine-based aqueous absorbents, a mixed nonaqueous solution of monoethanolamine (MEA) and <em>N</em>,<em>N</em>-dimethylformamide (DMF) was proposed. The density, dynamic viscosity and refractive index of fresh MEA-DMF solutions (10-50 wt% MEA) and CO<sub>2</sub>-loaded solutions (0.10–0.51 mol CO<sub>2</sub>·(mol MEA)<sup>−1</sup>) were measured across the temperature range of 298.15–333.15 K. The values for fresh solutions were correlated with concentration and temperature using the Jouyban-Acree model (JAM) and an exponential equation. Then the results after CO<sub>2</sub> absorption were derived from the CO<sub>2</sub> loading amount. Additionally, CO<sub>2</sub> absorption performance of MEA-DMF with various concentrations at 303.15–333.15 K and 9.64–134.52 kPa was assessed to determine gas-liquid equilibrium and develop semi-empirical correlations. Nuclear magnetic resonance (NMR) analysis confirmed that carbamate was the primary product formed after CO<sub>2</sub> absorption in the nonaqueous absorbent. These studies provide essential data for equipment design and absorbent optimization. MEA-DMF solutions demonstrate favorable viscosity and CO<sub>2</sub> absorption performance, supporting the potential use of nonaqueous absorbents in industrial CO<sub>2</sub> capture technologies.</div></div>","PeriodicalId":54867,"journal":{"name":"Journal of Chemical Thermodynamics","volume":"212 ","pages":"Article 107580"},"PeriodicalIF":2.2,"publicationDate":"2025-09-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145049506","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 : 2025-09-04DOI: 10.1016/j.jct.2025.107578
Samaneh Heydarian, Sanaz Gharehzadeh Shirazi
This study investigated the volumetric and viscous properties of binary mixtures composed of methyl octanoate (MO) and a series of 2-alkanols (ranging from C3 to C6) across a temperature range of 293.15 to 323.15 K. Experimental analysis indicated positive excess molar volumes and negative viscosity deviations, suggesting comparatively weak intermolecular interactions between MO and the 2-alkanol molecules. The observed positive excess molar volumes suggest that the mixing process results in an expansion, potentially due to disruption of self-associated structures within the pure components. Conversely, the negative viscosity deviations indicate a decrease in resistance to flow compared to ideal mixing, further supporting the notion of reduced cohesive forces in the mixtures. To further elucidate the mixture behavior and provide a predictive capability, the Friction theory (f-theory) was employed to model the viscosity of the mixtures. The model exhibited a high degree of accuracy, with a maximum discrepancy of only 2.32 % observed for the MO + 2-hexanol system. This close agreement between the theoretical predictions and experimental data underscores the utility of the f-theory as a robust tool for predicting the rheological behavior of these binary mixtures, offering potential applications in fields such as chemical process design and optimization.
{"title":"Investigation of the behavior of methyl octanoate and 2-alkanol mixtures: Evaluating the friction theory","authors":"Samaneh Heydarian, Sanaz Gharehzadeh Shirazi","doi":"10.1016/j.jct.2025.107578","DOIUrl":"10.1016/j.jct.2025.107578","url":null,"abstract":"<div><div>This study investigated the volumetric and viscous properties of binary mixtures composed of methyl octanoate (MO) and a series of 2-alkanols (ranging from C3 to C6) across a temperature range of 293.15 to 323.15 K. Experimental analysis indicated positive excess molar volumes and negative viscosity deviations, suggesting comparatively weak intermolecular interactions between MO and the 2-alkanol molecules. The observed positive excess molar volumes suggest that the mixing process results in an expansion, potentially due to disruption of self-associated structures within the pure components. Conversely, the negative viscosity deviations indicate a decrease in resistance to flow compared to ideal mixing, further supporting the notion of reduced cohesive forces in the mixtures. To further elucidate the mixture behavior and provide a predictive capability, the Friction theory (f-theory) was employed to model the viscosity of the mixtures. The model exhibited a high degree of accuracy, with a maximum discrepancy of only 2.32 % observed for the MO + 2-hexanol system. This close agreement between the theoretical predictions and experimental data underscores the utility of the f-theory as a robust tool for predicting the rheological behavior of these binary mixtures, offering potential applications in fields such as chemical process design and optimization.</div></div>","PeriodicalId":54867,"journal":{"name":"Journal of Chemical Thermodynamics","volume":"212 ","pages":"Article 107578"},"PeriodicalIF":2.2,"publicationDate":"2025-09-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145049507","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 : 2025-09-01DOI: 10.1016/j.jct.2025.107568
G. Gregori , S. Bassini , A. Antonelli , A. Brunetti , M. Tarantino , L. Silvioli , F. García Ferré
Liquid lead is the chosen coolant for a GEN-IV fast reactor type, the Lead-cooled Fast Reactor (LFR). The content of oxygen dissolved in the coolant is a crucial parameter influencing the oxidation of steels, dissolved corrosion products and lead itself. In this work, we validate Electrochemical Oxygen Sensors (EOSs) and Pumps (EOPs) technology by characterizing the O-Pb-PbO liquid system. Specifically, combing potentiometry by the EOSs with the coulometry by the EOPs along with a customized analytical procedure and numerical analysis, we assessed the oxygen activity coefficient thermal trend, arriving at the following correlation (w.r.t. O2(g) at 1 bar reference standard state for gaseous oxygen, and 1 wt% standard stated for oxygen dissolved in molten lead): (621 K ≤ T ≤ 825 K).
Moreover, measuring the EOS open circuit potential in oxygen-saturated lead at different temperatures we assessed the solubility of oxygen, corresponding to the phase boundary between oxygen-saturated liquid lead and solid lead monoxide (PbO), represented by the following correlation: (618 K ≤ T ≤ 824 K).
The experimental assessments are in good agreement with the most updated results in literature and cover on of the lowest temperatures ever investigated (e.g. 620 K). This work confirms the reliability EOS/EOP technology. Moreover, a detailed and standardized analytical procedure is proposed to conduct thermochemical investigations in Heavy Liquid Metals (HLMs) based on Solid-State Ionics.
{"title":"Determination of Oxygen Activity Coefficient and Solubility in Lead Nuclear Coolant by Zirconia Solid Electrolyte","authors":"G. Gregori , S. Bassini , A. Antonelli , A. Brunetti , M. Tarantino , L. Silvioli , F. García Ferré","doi":"10.1016/j.jct.2025.107568","DOIUrl":"10.1016/j.jct.2025.107568","url":null,"abstract":"<div><div>Liquid lead is the chosen coolant for a GEN-IV fast reactor type, the <em><u>L</u>ead-cooled <u>F</u>ast <u>R</u>eactor</em> (LFR). The content of oxygen dissolved in the coolant is a crucial parameter influencing the oxidation of steels, dissolved corrosion products and lead itself. In this work, we validate <em><u>E</u>lectrochemical <u>O</u>xygen <u>S</u>ensors</em> (EOSs) and <em><u>P</u>umps</em> (EOPs) technology by characterizing the O-Pb-PbO liquid system. Specifically, combing potentiometry by the EOSs with the coulometry by the EOPs along with a customized analytical procedure and numerical analysis, we assessed the oxygen activity coefficient thermal trend, arriving at the following correlation (<em>w.r.t.</em> O<sub>2(g)</sub> at 1 bar reference standard state for gaseous oxygen, and 1 wt% standard stated for oxygen dissolved in molten lead): <span><math><msub><mi>log</mi><mn>10</mn></msub><msub><mfenced><msubsup><mi>γ</mi><mrow><mi>O</mi><mfenced><mi>Pb</mi></mfenced></mrow><mo>∞</mo></msubsup></mfenced><mfenced><mrow><mi>wt</mi><mo>.</mo><msup><mo>%</mo><mrow><mo>−</mo><mn>1</mn></mrow></msup><mspace></mspace><mtext>units</mtext></mrow></mfenced></msub><mo>=</mo><mn>2.22</mn><mo>−</mo><mfrac><mfenced><mrow><mn>6517.74</mn><mo>±</mo><mn>0.04</mn></mrow></mfenced><msub><mi>T</mi><mfenced><mi>K</mi></mfenced></msub></mfrac></math></span> (621 K ≤ T ≤ 825 K).</div><div>Moreover, measuring the EOS open circuit potential in oxygen-saturated lead at different temperatures we assessed the solubility of oxygen, corresponding to the phase boundary between oxygen-saturated liquid lead and solid lead monoxide (PbO), represented by the following correlation: <span><math><msub><mi>log</mi><mn>10</mn></msub><msub><mfenced><msub><mi>S</mi><mrow><mi>O</mi><mfenced><mi>Pb</mi></mfenced></mrow></msub></mfenced><mfenced><mrow><mi>wt</mi><mo>.</mo><mo>%</mo></mrow></mfenced></msub><mo>=</mo><mn>2.95</mn><mo>−</mo><mfrac><mn>4909.94</mn><msub><mi>T</mi><mfenced><mi>K</mi></mfenced></msub></mfrac></math></span> (618 K ≤ T ≤ 824 K).</div><div>The experimental assessments are in good agreement with the most updated results in literature and cover on of the lowest temperatures ever investigated (<em>e.g.</em> 620 K). This work confirms the reliability EOS/EOP technology. Moreover, a detailed and standardized analytical procedure is proposed to conduct thermochemical investigations in <em><u>H</u>eavy <u>L</u>iquid <u>M</u>etals</em> (HLMs) based on Solid-State Ionics.</div></div>","PeriodicalId":54867,"journal":{"name":"Journal of Chemical Thermodynamics","volume":"212 ","pages":"Article 107568"},"PeriodicalIF":2.2,"publicationDate":"2025-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145004616","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, the static method was employed to investigate the solubility of potassium benzoate in ten pure solvents, including methanol, ethanol, n-propanol, isopropanol, n-butanol, isobutanol, n-pentanol, formamide, N,N-dimethylformamide, and N,N-dimethylacetamide, within the temperature range from 282.95 to 317.95 K at atmospheric pressure. The influence of temperature and solvent type on the solubility of potassium benzoate was analyzed. The experimental results revealed that the solubility of potassium benzoate increased with the rising of temperature in all the solvents studied. In addition, the experimental solubility data of potassium benzoate was fitted using the modified Apelblat equation and the λh equation. The calculated data showed that the modified Apelblat equation gave the better results compared to the λh equation. Furthermore, the Hansen solubility parameters and dipole moments were used to elucidate the solubilization behavior of potassium benzoate in various solvents. Finally, the dissolution thermodynamic properties of potassium benzoate including the Gibbs free energy, enthalpy and entropy were calculated based on the experimental solubility data and the van't Hoff equation.
{"title":"Solubility and dissolution thermodynamic properties of potassium benzoate in pure solvents","authors":"Zhengda Zhou , Yuchen Yue , Siyu Wang , Tianxia Guo , Zihang Xu , Chunsong Liu , Yun Gao , Yanan Zhou","doi":"10.1016/j.jct.2025.107569","DOIUrl":"10.1016/j.jct.2025.107569","url":null,"abstract":"<div><div>In this study, the static method was employed to investigate the solubility of potassium benzoate in ten pure solvents, including methanol, ethanol, n-propanol, isopropanol, n-butanol, isobutanol, n-pentanol, formamide, <em>N</em>,<em>N</em>-dimethylformamide, and <em>N</em>,<em>N</em>-dimethylacetamide, within the temperature range from 282.95 to 317.95 K at atmospheric pressure. The influence of temperature and solvent type on the solubility of potassium benzoate was analyzed. The experimental results revealed that the solubility of potassium benzoate increased with the rising of temperature in all the solvents studied. In addition, the experimental solubility data of potassium benzoate was fitted using the modified Apelblat equation and the λh equation. The calculated data showed that the modified Apelblat equation gave the better results compared to the λh equation. Furthermore, the Hansen solubility parameters and dipole moments were used to elucidate the solubilization behavior of potassium benzoate in various solvents. Finally, the dissolution thermodynamic properties of potassium benzoate including the Gibbs free energy, enthalpy and entropy were calculated based on the experimental solubility data and the van't Hoff equation.</div></div>","PeriodicalId":54867,"journal":{"name":"Journal of Chemical Thermodynamics","volume":"212 ","pages":"Article 107569"},"PeriodicalIF":2.2,"publicationDate":"2025-08-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144933454","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 : 2025-08-21DOI: 10.1016/j.jct.2025.107565
Zhouxuan Zang, Jianhua Zhou, Ningke Pang, Xin Fang, Yong Xiang, Wencai Bai, Yi Yu, Li Xu, Guoji Liu
In our work, the solubility of cyclododecanone (CDON) in four binary solvent systems (ethanol + ethyl acetate, ethanol + acetone, ethanol + toluene and ethanol +1,2-dichloroethane) was experimentally investigated using the isothermal saturation method under 101.3 kPa over a temperature range of 278.15–313.15 K. The results demonstrate that the solubility of (CDON) increases with rising temperature. The dissolution behavior of CDON was elucidated using the Hansen solubility parameters. The experimental data were correlated and analyzed using the λh equation, modified Apelblat equation, van't Hoff equation, Yaws model, Jouyban-Acree model, Sun model. The values of RD and RMSD indicate that the selected model exhibits well fitted with the solubility data in the binary solvent systems. The thermodynamic properties (ΔsolH0, ΔsolS0, ΔsolG0, %ξH and %ξTS) of the system were discussed using the van't Hoff equation. The experimental results indicate that the dissolution process of CDON was entropy-driven and endothermic. The solvation free energy changes of CDON in a binary solution system were investigated through molecular dynamics methods. Furthermore, the relationship was elucidated between the mixed solvents and the solubility. In summary, this research will provide strong guidance for the improvement of CDON production processes.
{"title":"Measurement and molecular simulation of the solubility properties of cyclododecanone in binary solvents","authors":"Zhouxuan Zang, Jianhua Zhou, Ningke Pang, Xin Fang, Yong Xiang, Wencai Bai, Yi Yu, Li Xu, Guoji Liu","doi":"10.1016/j.jct.2025.107565","DOIUrl":"10.1016/j.jct.2025.107565","url":null,"abstract":"<div><div>In our work, the solubility of cyclododecanone (CDON) in four binary solvent systems (ethanol + ethyl acetate, ethanol + acetone, ethanol + toluene and ethanol +1,2-dichloroethane) was experimentally investigated using the isothermal saturation method under 101.3 kPa over a temperature range of 278.15–313.15 K. The results demonstrate that the solubility of (CDON) increases with rising temperature. The dissolution behavior of CDON was elucidated using the Hansen solubility parameters. The experimental data were correlated and analyzed using the λh equation, modified Apelblat equation, van't Hoff equation, Yaws model, Jouyban-Acree model, Sun model. The values of RD and RMSD indicate that the selected model exhibits well fitted with the solubility data in the binary solvent systems. The thermodynamic properties (Δ<sub>sol</sub>H<sup>0</sup>, Δ<sub>sol</sub>S<sup>0</sup>, Δ<sub>sol</sub>G<sup>0</sup>, %ξ<sub>H</sub> and %ξ<sub>TS</sub>) of the system were discussed using the van't Hoff equation. The experimental results indicate that the dissolution process of CDON was entropy-driven and endothermic. The solvation free energy changes of CDON in a binary solution system were investigated through molecular dynamics methods. Furthermore, the relationship was elucidated between the mixed solvents and the solubility. In summary, this research will provide strong guidance for the improvement of CDON production processes.</div></div>","PeriodicalId":54867,"journal":{"name":"Journal of Chemical Thermodynamics","volume":"211 ","pages":"Article 107565"},"PeriodicalIF":2.2,"publicationDate":"2025-08-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144893122","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 work, the density (ρ) and viscosity (η) values were measured experimentally for the n-propanol (NPA) /isopropanol (IPA) (1) + 3-diethylaminopropylamine (DEAPA) Abd et al. (2020) (2) binary mixed system at T = 298.15–318.15 K and P = 100.5 kPa. To further study the physical and chemical properties of the binary mixed system, their excess molar volume (VmE), viscosity deviation (Δη), and excess Gibbs free energy (ΔG⁎E) were calculated, through which there is an interaction between 3-diethylaminopropylamine and n-propanol/isopropanol molecules. To validate the reliability of the basic data, several semi-empirical models were used to predict the experimental densities and viscosities, among which the Jouyban - Acree model (J-A) and the nonlinear least squares method for fitting the density data of the binary mixed system to the composition and temperature, the McAllister four-body viscosity model was used to fit the viscosity data to the composition of binary mixed systems, and the calculated results of ΔG⁎E, Δη and VmE were fitted using the Redlich-Kister (R - K) equations. In addition, the presence of intermolecular hydrogen bond (IHB) structure of the form as -OH···NH2- in the system was demonstrated by spectroscopic characterizations including Raman, ultraviolet (UV) and nuclear magnetic resonance hydrogen spectroscopy (1H NMR), and the existence of IHBs among the binary mixed system was further verified based on computational chemical theory. Finally, the CO2 uptake studies were conducted to compare with the monoamine and alcohol-amine mixed solutions to provide a new way for CO2 capture.
{"title":"Excess properties, intermolecular structure, and CO2 absorption performance of n-propanol/isopropanol and 3-diethylaminopropylamine binary mixed system","authors":"Yuchang Wang, Jiaqi Zang, Rui Cao, Wenjie Zhai, Mengchao Feng, Rongrong Li, Kai Ma, Jianbin Zhang","doi":"10.1016/j.jct.2025.107567","DOIUrl":"10.1016/j.jct.2025.107567","url":null,"abstract":"<div><div>In this work, the density (<em>ρ</em>) and viscosity (<em>η</em>) values were measured experimentally for the n-propanol (NPA) /isopropanol (IPA) (1) + 3-diethylaminopropylamine (DEAPA) Abd et al. (2020) (2) binary mixed system at <em>T</em> = 298.15–318.15 K and <em>P</em> = 100.5 kPa. To further study the physical and chemical properties of the binary mixed system, their excess molar volume (<em>V</em><sub><em>m</em></sub><sup><em>E</em></sup>), viscosity deviation (<em>Δη</em>), and excess Gibbs free energy (<em>ΔG</em><sup><em>⁎E</em></sup>) were calculated, through which there is an interaction between 3-diethylaminopropylamine and n-propanol/isopropanol molecules. To validate the reliability of the basic data, several semi-empirical models were used to predict the experimental densities and viscosities, among which the Jouyban - Acree model (<em>J</em>-A) and the nonlinear least squares method for fitting the density data of the binary mixed system to the composition and temperature, the McAllister four-body viscosity model was used to fit the viscosity data to the composition of binary mixed systems, and the calculated results of <em>ΔG</em><sup><em>⁎E</em></sup>, <em>Δη</em> and <em>V</em><sub><em>m</em></sub><sup><em>E</em></sup> were fitted using the Redlich-Kister (R - K) equations. In addition, the presence of intermolecular hydrogen bond (IHB) structure of the form as -OH···NH<sub>2</sub>- in the system was demonstrated by spectroscopic characterizations including Raman, ultraviolet (UV) and nuclear magnetic resonance hydrogen spectroscopy (<sup>1</sup>H NMR), and the existence of IHBs among the binary mixed system was further verified based on computational chemical theory. Finally, the CO<sub>2</sub> uptake studies were conducted to compare with the monoamine and alcohol-amine mixed solutions to provide a new way for CO<sub>2</sub> capture.</div></div>","PeriodicalId":54867,"journal":{"name":"Journal of Chemical Thermodynamics","volume":"212 ","pages":"Article 107567"},"PeriodicalIF":2.2,"publicationDate":"2025-08-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144912931","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 : 2025-08-20DOI: 10.1016/j.jct.2025.107566
Alessandro A.L. Araújo , Hugo A. Dantas Medeiros , Dival de Brito Guerra-Neto , Anderson A. Jesus , Eduardo L. Barros Neto , Osvaldo Chiavone-Filho
Nonionic surfactant aqueous solutions exhibit phase separation into two distinct liquid micellar phases: a dilute phase with a low surfactant concentration and a surfactant-rich phase, known as coacervate. The application of these surfactants in solute extraction processes from aqueous media has been increasing, highlighting the importance of understanding their solubility behavior. This work reports cloud point data of a systematic series of binary aqueous mixtures of polyethylene glycol monododecyl ethers, ranging the degree of ethoxylation (6, 7, 8, 9, and 10). The cloud points were detected in a high-pressure apparatus by monitoring the turbidity appearance and disappearance of the mixtures as the temperature changed at a constant rate of 0.1 K/min, under constant pressures up to 30 MPa (4 isobarics). The miscibility behavior of the studied systems was positively affected by both the degree of ethoxylation and the applied pressure. The Flory-Huggins (FH) equation was applied to correlate the solubility curves, allowing the generation of pseudo-experimental tie lines across the observed temperature range. These tie lines were further correlated using the nonrandom two-liquid (NRTL) model with a linear temperature dependence for the interaction parameters. The Flory-Huggins and NRTL models showed agreement within the bounds of experimental uncertainty, with root-mean-square deviations (RMSD) of 0.5 K for temperature and 0.1 % for composition, respectively. Feasible process applications of these models, including enhanced oil recovery through chemical flooding, are indicated.
{"title":"Solubility behavior for aqueous polyethylene glycol monododecyl ether systems up to 30 MPa: measurement and correlation","authors":"Alessandro A.L. Araújo , Hugo A. Dantas Medeiros , Dival de Brito Guerra-Neto , Anderson A. Jesus , Eduardo L. Barros Neto , Osvaldo Chiavone-Filho","doi":"10.1016/j.jct.2025.107566","DOIUrl":"10.1016/j.jct.2025.107566","url":null,"abstract":"<div><div>Nonionic surfactant aqueous solutions exhibit phase separation into two distinct liquid micellar phases: a dilute phase with a low surfactant concentration and a surfactant-rich phase, known as coacervate. The application of these surfactants in solute extraction processes from aqueous media has been increasing, highlighting the importance of understanding their solubility behavior. This work reports cloud point data of a systematic series of binary aqueous mixtures of polyethylene glycol monododecyl ethers, ranging the degree of ethoxylation (6, 7, 8, 9, and 10). The cloud points were detected in a high-pressure apparatus by monitoring the turbidity appearance and disappearance of the mixtures as the temperature changed at a constant rate of 0.1 K/min, under constant pressures up to 30 MPa (4 isobarics). The miscibility behavior of the studied systems was positively affected by both the degree of ethoxylation and the applied pressure. The Flory-Huggins (FH) equation was applied to correlate the solubility curves, allowing the generation of pseudo-experimental tie lines across the observed temperature range. These tie lines were further correlated using the nonrandom two-liquid (NRTL) model with a linear temperature dependence for the interaction parameters. The Flory-Huggins and NRTL models showed agreement within the bounds of experimental uncertainty, with root-mean-square deviations (RMSD) of 0.5 K for temperature and 0.1 % for composition, respectively. Feasible process applications of these models, including enhanced oil recovery through chemical flooding, are indicated.</div></div>","PeriodicalId":54867,"journal":{"name":"Journal of Chemical Thermodynamics","volume":"211 ","pages":"Article 107566"},"PeriodicalIF":2.2,"publicationDate":"2025-08-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144889393","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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