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":"2026-01-01","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 : 2026-01-01Epub 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":"2026-01-01","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 : 2026-01-01Epub Date: 2025-10-06DOI: 10.1016/j.jct.2025.107584
Yifan Yang , Zhengtong Zhu , Zhaojun Wu , Bo Zhang , Rui Cao , Wenjie Zhai , Guojun Ji , Jianbin Zhang
This work introduces the deep eutectic solvents (DESs) composed of ethylene glycol monomethyl ether (EGME) and 1,2-propylenediamine (1,2-PDA) for enhanced CO2 sequestration. Initially, physicochemical properties, encompassing solution density and viscosity, are systemically investigated, while concurrently delving into the intermolecular forces that govern these properties. The DESs demonstrate significantly improved CO2 absorption, overcoming the limitations of traditional amine-based solvents. A detailed analysis reveals that an optimal molar ratio of DESs maximize CO2 absorption, outperforming the individual components. Spectroscopic and quantum chemical calculations were employed to elucidate the mechanisms, which showed that -OH···N (H2) hydrogen bonding plays a critical role in enhancing the efficiency of solvent absorption. The results indicate that at a 65 % EGME molar fraction, the system achieves the most stable physicochemical properties and strongest hydrogen bonding. Notably, DESs with 85 % EGME can achieve an optimal capture performance of up to 1.14 mol CO2/mol 1,2-PDA, nearly doubling 1,2-PDA's adsorption capacity.
{"title":"Ethylene glycol methyl ether and 1,2-Propylenediamine deep eutectic solvents for CO2 sequestration: Physicochemical properties and intermolecular interactions","authors":"Yifan Yang , Zhengtong Zhu , Zhaojun Wu , Bo Zhang , Rui Cao , Wenjie Zhai , Guojun Ji , Jianbin Zhang","doi":"10.1016/j.jct.2025.107584","DOIUrl":"10.1016/j.jct.2025.107584","url":null,"abstract":"<div><div>This work introduces the deep eutectic solvents (DESs) composed of ethylene glycol monomethyl ether (EGME) and 1,2-propylenediamine (1,2-PDA) for enhanced CO<sub>2</sub> sequestration. Initially, physicochemical properties, encompassing solution density and viscosity, are systemically investigated, while concurrently delving into the intermolecular forces that govern these properties. The DESs demonstrate significantly improved CO<sub>2</sub> absorption, overcoming the limitations of traditional amine-based solvents. A detailed analysis reveals that an optimal molar ratio of DESs maximize CO<sub>2</sub> absorption, outperforming the individual components. Spectroscopic and quantum chemical calculations were employed to elucidate the mechanisms, which showed that -OH···N (H<sub>2</sub>) hydrogen bonding plays a critical role in enhancing the efficiency of solvent absorption. The results indicate that at a 65 % EGME molar fraction, the system achieves the most stable physicochemical properties and strongest hydrogen bonding. Notably, DESs with 85 % EGME can achieve an optimal capture performance of up to 1.14 mol CO<sub>2</sub>/mol 1,2-PDA, nearly doubling 1,2-PDA's adsorption capacity.</div></div>","PeriodicalId":54867,"journal":{"name":"Journal of Chemical Thermodynamics","volume":"212 ","pages":"Article 107584"},"PeriodicalIF":2.2,"publicationDate":"2026-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145267317","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":"2026-01-01","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 : 2026-01-01Epub Date: 2025-08-07DOI: 10.1016/j.jct.2025.107562
Xiaoxi Guo , Yinglu Liu , Yuxuan Zhang , Yingqian Wang , Peng Liu , Qiuliang Liu , Hongyang Wu
The thermodynamic parameters on corresponding solid-liquid equilibrium of 2,3,4-Trimethoxybenzoic acid (TMBA) in different solvents are essential for a preliminary study of pharmaceutical engineering and industrial applications. A mass method was used to correct the solid-liquid equilibrium of TMBA in 12 pure solvents (Water, Ethylene glycol, Isopropanol, n-Propanol, n-propyl acetate, Isopropyl acetate, n-Butyl acetate, Ethanol, Ethyl acetate, 2-Butoxy ethanol, 2-Methoxyethanol, Ethylene glycol ethyl ether) in the temperatures (from 278.15 to 318.15 K) under 0.1 MPa. For the temperature range investigation, the solubility of TMBA in the solvents increased with increasing temperature. The solubility of TMBA in Ethylene glycol ethyl ether is superior to other selected pure solvents. The Van't Hoff model, modified Apelblat model, Buchowski-Ksiazaczak λh model and Polynomial empirical model were adopted to describe and predict the change tendency of solubility. Computational results showed that the Van't Hoff model stood out to be more suitable with the higher applicability. And, the solvent effects on TMBA solubility were studied by the KAT-LSER model, which confirms that hydrogen bond donation (α) and temperature (1/T) dominate TMBA's solubility, while hydrogen bond acceptance (β) exhibits inhibition. In addition, the calculated thermodynamic parameters include ΔsolG° (3.0994–17.8991 kJ mol−1), ΔsolH° (15.6814–28.5220 kJ mol−1), and ΔsolS° (35.6965–101.0757 J mol−1 K−1), which indicated that in each studied solvents the dissolution of TMBA is endothermic, entropy increasing and entropy-drive process.
{"title":"Solubility measurement and thermodynamic modeling of 2,3,4-trimethoxybenzoic acid in 12 solvents across a temperature range of 278.15 K–318.15 K","authors":"Xiaoxi Guo , Yinglu Liu , Yuxuan Zhang , Yingqian Wang , Peng Liu , Qiuliang Liu , Hongyang Wu","doi":"10.1016/j.jct.2025.107562","DOIUrl":"10.1016/j.jct.2025.107562","url":null,"abstract":"<div><div>The thermodynamic parameters on corresponding solid-liquid equilibrium of 2,3,4-Trimethoxybenzoic acid (TMBA) in different solvents are essential for a preliminary study of pharmaceutical engineering and industrial applications. A mass method was used to correct the solid-liquid equilibrium of TMBA in 12 pure solvents (Water, Ethylene glycol, Isopropanol, n-Propanol, n-propyl acetate, Isopropyl acetate, n-Butyl acetate, Ethanol, Ethyl acetate, 2-Butoxy ethanol, 2-Methoxyethanol, Ethylene glycol ethyl ether) in the temperatures (from 278.15 to 318.15 K) under 0.1 MPa. For the temperature range investigation, the solubility of TMBA in the solvents increased with increasing temperature. The solubility of TMBA in Ethylene glycol ethyl ether is superior to other selected pure solvents. The Van't Hoff model, modified Apelblat model, Buchowski-Ksiazaczak λh model and Polynomial empirical model were adopted to describe and predict the change tendency of solubility. Computational results showed that the Van't Hoff model stood out to be more suitable with the higher applicability. And, the solvent effects on TMBA solubility were studied by the KAT-LSER model, which confirms that hydrogen bond donation (<em>α</em>) and temperature (1/<em>T</em>) dominate TMBA's solubility, while hydrogen bond acceptance (<em>β</em>) exhibits inhibition. In addition, the calculated thermodynamic parameters include Δ<sub>sol</sub><em>G</em>° (3.0994–17.8991 kJ mol<sup>−1</sup>), Δ<sub>sol</sub><em>H</em>° (15.6814–28.5220 kJ mol<sup>−1</sup>), and Δ<sub>sol</sub><em>S</em>° (35.6965–101.0757 J mol<sup>−1</sup> K<sup>−1</sup>), which indicated that in each studied solvents the dissolution of TMBA is endothermic, entropy increasing and entropy-drive process.</div></div>","PeriodicalId":54867,"journal":{"name":"Journal of Chemical Thermodynamics","volume":"212 ","pages":"Article 107562"},"PeriodicalIF":2.2,"publicationDate":"2026-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145004605","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 : 2026-01-01Epub 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":"2026-01-01","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 : 2026-01-01Epub Date: 2025-08-08DOI: 10.1016/j.jct.2025.107561
Christian Bouchot , Raquel I. Rodríguez-Cisneros , José Domenzaín-González , Ricardo García-Morales , Francisco J. Verónico-Sánchez , Abel Zúñiga-Moreno , Octavio Elizalde-Solis
Thermophysical properties under high pressure and high temperature of biodiesel are mainly available for samples with methyl ester base constituents produced from vegetable oils. Besides, the behavior of these biofuels blended with additives such as alkanes is of great importance in order to understand their molecular interactions. Therefore, this research is aimed at two main contributions: (I) the experimental determination of densities for two dodecane + biodiesel systems and (II) the modelling of the experimental density sets by an approach based on the Tammann-Tait equation with global parameters dependent on pressure, temperature and composition. Two biodiesel samples were produced from transesterification of waste cooking oil with methanol, and waste beef tallow with ethanol. Density was measured in a vibrating tube densimeter (VTD). The dodecane + waste cooking oil methyl ester biodiesel system was explored at = 0, 0.1000, 0.1511, 0.2014, 0.2502, 0.3004 and 1.000; while the dodecane + waste beef tallow ethyl ester biodiesel system was evaluated at = 0, 0.1000, 0.3000, 0.5012, 0.7001, 0.9002 and 1.000. The proposed model yielded 0.4 kg·m−3 of standard deviation; these deviations were lower compared with those from other semiempirical models proposed in the literature. Moreover, the model was capable to estimate the isothermal compressibility and the thermal expansion coefficients.
{"title":"High pressure density for dodecane + biodiesel produced from residuals from cooking oil and beef tallow: Experiments and correlation with a proposed global (p, T, x) Tammann-Tait base model","authors":"Christian Bouchot , Raquel I. Rodríguez-Cisneros , José Domenzaín-González , Ricardo García-Morales , Francisco J. Verónico-Sánchez , Abel Zúñiga-Moreno , Octavio Elizalde-Solis","doi":"10.1016/j.jct.2025.107561","DOIUrl":"10.1016/j.jct.2025.107561","url":null,"abstract":"<div><div>Thermophysical properties under high pressure and high temperature of biodiesel are mainly available for samples with methyl ester base constituents produced from vegetable oils. Besides, the behavior of these biofuels blended with additives such as alkanes is of great importance in order to understand their molecular interactions. Therefore, this research is aimed at two main contributions: (I) the experimental determination of densities for two dodecane + biodiesel systems and (II) the modelling of the experimental density sets by an approach based on the Tammann-Tait equation with global parameters dependent on pressure, temperature and composition. Two biodiesel samples were produced from transesterification of waste cooking oil with methanol, and waste beef tallow with ethanol. Density was measured in a vibrating tube densimeter (VTD). The dodecane + waste cooking oil methyl ester biodiesel system was explored at <span><math><mrow><msub><mi>x</mi><mrow><mi>C</mi><mn>12</mn></mrow></msub></mrow></math></span> = 0, 0.1000, 0.1511, 0.2014, 0.2502, 0.3004 and 1.000; while the dodecane + waste beef tallow ethyl ester biodiesel system was evaluated at <span><math><mrow><msub><mi>x</mi><mrow><mi>C</mi><mn>12</mn></mrow></msub></mrow></math></span> = 0, 0.1000, 0.3000, 0.5012, 0.7001, 0.9002 and 1.000. The proposed model yielded 0.4 kg·m<sup>−3</sup> of standard deviation; these deviations were lower compared with those from other semiempirical models proposed in the literature. Moreover, the model was capable to estimate the isothermal compressibility and the thermal expansion coefficients.</div></div>","PeriodicalId":54867,"journal":{"name":"Journal of Chemical Thermodynamics","volume":"212 ","pages":"Article 107561"},"PeriodicalIF":2.2,"publicationDate":"2026-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145332518","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 : 2026-01-01Epub 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":"2026-01-01","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}
Pub Date : 2026-01-01Epub Date: 2025-09-21DOI: 10.1016/j.jct.2025.107583
Larissa Madureira Pacholak do Espírito Santo , Ana Maura Novak , Maria Clara Corrêa Gomes Palma , Guilherme Lanzi Sassaki , Giulia Herbst , Luis Ricardo Shigueyuki Kanda , Fernando Augusto Pedersen Voll
Studies indicate that consuming oils rich in diacylglycerol instead of triacylglycerol can prevent health problems commonly related to the consumption of fats, such as obesity and cardiovascular disease. For that reason, production and purification of diacylglycerol have received great attention. This work reports experimental results and thermodynamic modeling of liquid-liquid equilibrium of systems containing mono-, di-, and triacylclycerols from olive oil, glycerol and tert-butanol. UNIQUAC and NRTL models were used to calculate the phase equilibria and were well fitted to experimental data with root mean square deviations below 2 wt% for all studied systems. The results obtained in this work indicate the feasibility of diacylglycerol separation from other acylglycerols through liquid-liquid extraction using glycerol and tert-butanol as solvents.
{"title":"Liquid-liquid equilibrium of systems containing acylglycerols from olive oil, glycerol and tert-butanol","authors":"Larissa Madureira Pacholak do Espírito Santo , Ana Maura Novak , Maria Clara Corrêa Gomes Palma , Guilherme Lanzi Sassaki , Giulia Herbst , Luis Ricardo Shigueyuki Kanda , Fernando Augusto Pedersen Voll","doi":"10.1016/j.jct.2025.107583","DOIUrl":"10.1016/j.jct.2025.107583","url":null,"abstract":"<div><div>Studies indicate that consuming oils rich in diacylglycerol instead of triacylglycerol can prevent health problems commonly related to the consumption of fats, such as obesity and cardiovascular disease. For that reason, production and purification of diacylglycerol have received great attention. This work reports experimental results and thermodynamic modeling of liquid-liquid equilibrium of systems containing mono-, di-, and triacylclycerols from olive oil, glycerol and tert-butanol. UNIQUAC and NRTL models were used to calculate the phase equilibria and were well fitted to experimental data with root mean square deviations below 2 wt% for all studied systems. The results obtained in this work indicate the feasibility of diacylglycerol separation from other acylglycerols through liquid-liquid extraction using glycerol and tert-butanol as solvents.</div></div>","PeriodicalId":54867,"journal":{"name":"Journal of Chemical Thermodynamics","volume":"212 ","pages":"Article 107583"},"PeriodicalIF":2.2,"publicationDate":"2026-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145121276","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 : 2026-01-01Epub 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":"2026-01-01","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}
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