Fluid Phase Equilibria最新文献

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Extensive data analysis and modelling of carbon dioxide solubility in ionic liquids using chemical structure-based ensemble learning approaches 利用基于化学结构的集合学习方法,对二氧化碳在离子液体中的溶解度进行广泛的数据分析和建模
IF 2.8 3区 工程技术
Fluid Phase Equilibria Pub Date : 2024-06-26 DOI: 10.1016/j.fluid.2024.114166
Reza Nakhaei-Kohani , Behnam Amiri-Ramsheh , Maryam Pourmahdi , Saeid Atashrouz , Ali Abedi , Ahmad Mohaddespour , Abdolhossein Hemmati-Sarapardeh
{"title":"Extensive data analysis and modelling of carbon dioxide solubility in ionic liquids using chemical structure-based ensemble learning approaches","authors":"Reza Nakhaei-Kohani ,&nbsp;Behnam Amiri-Ramsheh ,&nbsp;Maryam Pourmahdi ,&nbsp;Saeid Atashrouz ,&nbsp;Ali Abedi ,&nbsp;Ahmad Mohaddespour ,&nbsp;Abdolhossein Hemmati-Sarapardeh","doi":"10.1016/j.fluid.2024.114166","DOIUrl":"https://doi.org/10.1016/j.fluid.2024.114166","url":null,"abstract":"<div><p>The significant rise in carbon dioxide (CO<sub>2</sub>) emission due to industrial growth is a major global challenge. As a result, there is a need to implement various techniques to reduce and regulate this phenomenon. One such technique involves the utilization of ionic liquids (ILs) as solvents in CO<sub>2</sub> capturing and separation processes, which is already commonly practiced. In this study four advanced intelligent models, Extreme Gradient Boosting (XGBoost), Gradient Boosting (GBoost), Light Gradient Boosting Machine (LightGBM), and Categorical Boosting (CatBoost) have been proposed to predict the solubility of CO<sub>2</sub> in 160 different ILs based on factors such as temperature, pressure, and the chemical structure of the ILs. Findings indicate that the XGBoost model is the most accurate among the four models, with the root mean square error (RMSE) and coefficient of determination (R<sup>2</sup>) values of 0.014 and 0.9967, respectively. Moreover, the results reveal that increasing pressure, decreasing temperature, and lengthening the alkyl chain all increase the solubility of CO<sub>2</sub> in ILs. Furthermore, pressure and the number of –CH<sub>2</sub> substructure in ILs have the most significant impact on the CO<sub>2</sub> solubility in ILs, respectively. To ensure the XGBoost model's reliability, the model's data has been assessed using the leverage technique. The results show that 92.44 % of the data fell within the valid area, which is a substantial percentage and indicates the model's high reliability. The findings of this study will assist in designing and fine-tuning the chemical structure of ionic liquids specifically for CO<sub>2</sub> capture purposes.</p></div>","PeriodicalId":12170,"journal":{"name":"Fluid Phase Equilibria","volume":"585 ","pages":"Article 114166"},"PeriodicalIF":2.8,"publicationDate":"2024-06-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141607951","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}
引用次数: 0
The experimental study on the (solid + liquid) phase Equilibria for {LiBr (1) + ionic liquid (2) + water (3)} systems 关于{ LiBr (1) + 离子液体 (2) + 水 (3)} 系统(固态 + 液态)相平衡的实验研究
IF 2.8 3区 工程技术
Fluid Phase Equilibria Pub Date : 2024-06-15 DOI: 10.1016/j.fluid.2024.114164
Marta Królikowska, Natalia Świtalska, Maciej Zawadzki
{"title":"The experimental study on the (solid + liquid) phase Equilibria for {LiBr (1) + ionic liquid (2) + water (3)} systems","authors":"Marta Królikowska,&nbsp;Natalia Świtalska,&nbsp;Maciej Zawadzki","doi":"10.1016/j.fluid.2024.114164","DOIUrl":"10.1016/j.fluid.2024.114164","url":null,"abstract":"<div><p>The paper presents experimentally determined (solid + liquid) phase diagrams in the {LiBr (1) + ionic liquid (2) + water (3)} systems. Interpretation of the results and comparison with the literature data for the {LiBr + water} enables the determination of the influence of the ionic liquid on the LiBr solubility in water. It is known that one of the disadvantages of an aqueous lithium bromide solution is the tendency to crystallize, especially with a higher concentration of lithium bromide in the solution. This is one of the problems in absorption refrigeration technology where the aqueous lithium bromide solution is a working fluid commonly used on an industrial scale. One of the possibilities for improving the properties of this system is the use of an additive increasing the solubility of LiBr in water. In this work, the following ionic liquids (ILs): <em>N-</em>(2-hydroxyethyl)ammonium glycolate, <em>N,N</em>-di(2-hydroxyethyl)ammonium glycolate, <em>N,N</em>-di(2-hydroxyethyl)-<em>N</em>-methylammonium glycolate, and <em>N,N,N</em>-tri(2-hydroxyethyl)-ammonium glycolate were considered as an addition to the conventional system. The (solid + liquid) phase diagrams were determined using the dynamic method. Liquid phase range was determined at the absorber operating temperature, <em>T</em> = 303.15 K, and compared to LiBr + water system.</p></div>","PeriodicalId":12170,"journal":{"name":"Fluid Phase Equilibria","volume":"585 ","pages":"Article 114164"},"PeriodicalIF":2.8,"publicationDate":"2024-06-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141407984","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}
引用次数: 0
Solubility of oxazepam in supercritical carbon dioxide: Experimental and modeling 奥沙西泮在超临界二氧化碳中的溶解度:实验和建模
IF 2.8 3区 工程技术
Fluid Phase Equilibria Pub Date : 2024-06-15 DOI: 10.1016/j.fluid.2024.114165
Adrián Rojas , Seyed Ali Sajadian , Fariba Razmimanesh , Gonzalo Aguila , Nadia Esfandiari , Abolghasem Jouyban
{"title":"Solubility of oxazepam in supercritical carbon dioxide: Experimental and modeling","authors":"Adrián Rojas ,&nbsp;Seyed Ali Sajadian ,&nbsp;Fariba Razmimanesh ,&nbsp;Gonzalo Aguila ,&nbsp;Nadia Esfandiari ,&nbsp;Abolghasem Jouyban","doi":"10.1016/j.fluid.2024.114165","DOIUrl":"10.1016/j.fluid.2024.114165","url":null,"abstract":"<div><p>This study thoroughly investigates the solubility of oxazepam in supercritical carbon dioxide (SC-CO<sub>2</sub>) at temperatures of 308, 318, 328, and 338 K and pressures ranging from 12 to 30 MPa. The solubility measurements revealed a mole fraction of oxazepam ranging from 2.50 × 10<sup>−6</sup> to 7.13 × 10<sup>−5</sup>, with the highest solubility observed at 338 K and 30 MPa. The solubility data were effectively modeled using semi-empirical density-based models (Mendez-Santiago and Teja (MST), Chrastil, Bartle et al., Kumar and Johnston (K-J), and Alwi-Garlapati), two equations of state (Peng-Robinson and modified-Pazuki) and regular solution models. The K-J model emerged as the best fit for the experimental data, boasting the lowest Average Absolute Relative Deviation (AARD) value of 7.73 %. The Peng-Robinson equation of state outperformed the modified-Pazuki equation, with AARD values of 15.71 % and 18.15 %, respectively. The study's key finding is the low solubility of oxazepam in SC-CO<sub>2</sub>, which suggests that supercritical antisolvent techniques could be effectively employed for synthesizing nanoparticles of this pharmaceutical compound. These findings have practical implications as they provide valuable insights for optimizing drug formulation processes and demonstrate the potential of SC-CO<sub>2</sub> in pharmaceutical applications.</p></div>","PeriodicalId":12170,"journal":{"name":"Fluid Phase Equilibria","volume":"585 ","pages":"Article 114165"},"PeriodicalIF":2.8,"publicationDate":"2024-06-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141399847","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}
引用次数: 0
Phase behavior of system carbon dioxide + hydrogen sulfide 二氧化碳+硫化氢体系的相行为
IF 2.6 3区 工程技术
Fluid Phase Equilibria Pub Date : 2024-06-06 DOI: 10.1016/j.fluid.2024.114154
Marco Campestrini , Stefano Langè , Laura A. Pellegrini , Paolo Stringari
{"title":"Phase behavior of system carbon dioxide + hydrogen sulfide","authors":"Marco Campestrini ,&nbsp;Stefano Langè ,&nbsp;Laura A. Pellegrini ,&nbsp;Paolo Stringari","doi":"10.1016/j.fluid.2024.114154","DOIUrl":"https://doi.org/10.1016/j.fluid.2024.114154","url":null,"abstract":"<div><p>The global phase equilibrium behavior of the CO<sub>2</sub>+H<sub>2</sub>S system is discussed in this work for temperatures ranging from 160 K up to the critical region. Solid phases of CO<sub>2</sub> and H<sub>2</sub>S and corresponding equilibria have been modeled by considering either a 4<sup>th</sup>-order equation of state (also used for the fluid phases) or a solid fugacity model for the pure components combined with an activity coefficient model (both coupled with a reference equation of state for the fluid phases).</p><p>Phase equilibrium calculations have been performed by the minimization of the Gibbs Free Energy of mixing and compared to existing literature data.</p><p>The types of pressure-mole fraction phase diagrams that can be encountered in the low-temperature thermodynamic region have been described. The temperature and pressure ranges where the phase behavior of the system changes have been identified and a representative phase diagram is presented for each range.</p></div>","PeriodicalId":12170,"journal":{"name":"Fluid Phase Equilibria","volume":"585 ","pages":"Article 114154"},"PeriodicalIF":2.6,"publicationDate":"2024-06-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141303325","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}
引用次数: 0
Thermodynamic assessment of the LiFBaF2 ZrF4 system LiF BaF2 ZrF4 系统的热力学评估
IF 2.8 3区 工程技术
Fluid Phase Equilibria Pub Date : 2024-06-06 DOI: 10.1016/j.fluid.2024.114147
Thomas Dumaire , Luuk Groot , Nynke M. Schakenraad , Ondrej Beneš , Rudy J.M. Konings , Anna L. Smith
{"title":"Thermodynamic assessment of the LiFBaF2 ZrF4 system","authors":"Thomas Dumaire ,&nbsp;Luuk Groot ,&nbsp;Nynke M. Schakenraad ,&nbsp;Ondrej Beneš ,&nbsp;Rudy J.M. Konings ,&nbsp;Anna L. Smith","doi":"10.1016/j.fluid.2024.114147","DOIUrl":"10.1016/j.fluid.2024.114147","url":null,"abstract":"<div><p>Lithium-based fluoride salts are one of the leading options as fuel matrix in Molten Salt Reactors. The understanding of their thermodynamic behavior, e.g. chemical stability, activity, as well as heat transfer properties, in the reactor’s environment is crucial for the safety assessment. In this work, the chemical equilibria of lithium fluoride with two important fission products dissolved in the salt matrix, namely barium fluoride and zirconium fluoride, are considered. The phase diagrams of the binary systems <figure><img></figure> , <figure><img></figure> and <figure><img></figure> , as well as the ternary system <figure><img></figure> are assessed by the CALPHAD (CALculation of PHase Diagram) method using the quasichemical model in the quadruplet approximation for the liquid solution. These models are based on literature and new experimental data, and provide a good overview of the stability of intermediate compounds formed in the various systems and of the liquid solution.</p></div>","PeriodicalId":12170,"journal":{"name":"Fluid Phase Equilibria","volume":"585 ","pages":"Article 114147"},"PeriodicalIF":2.8,"publicationDate":"2024-06-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S0378381224001249/pdfft?md5=dcf43547e8e21e4766538521116c9334&pid=1-s2.0-S0378381224001249-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141401620","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Phase behavior of the carbon dioxide/toluene/poly(methyl methacrylate) ternary system 二氧化碳/甲苯/聚(甲基丙烯酸甲酯)三元体系的相行为
IF 2.6 3区 工程技术
Fluid Phase Equilibria Pub Date : 2024-05-31 DOI: 10.1016/j.fluid.2024.114153
Hiroaki Matsukawa , Takumi Tachibana , Ryota Suzuki , Katsuto Otake
{"title":"Phase behavior of the carbon dioxide/toluene/poly(methyl methacrylate) ternary system","authors":"Hiroaki Matsukawa ,&nbsp;Takumi Tachibana ,&nbsp;Ryota Suzuki ,&nbsp;Katsuto Otake","doi":"10.1016/j.fluid.2024.114153","DOIUrl":"https://doi.org/10.1016/j.fluid.2024.114153","url":null,"abstract":"<div><p>Carbon dioxide/organic polymer/solvent systems have several industrial applications, including supercritical polymerization. Various process parameters affect the phase behavior of these systems, thereby influencing the process design. Accordingly, the phase behavior of a carbon dioxide (CO<sub>2</sub>)/toluene (Tol)/poly(methyl methacrylate) (PMMA) ternary system was investigated in this study. Measurements were performed using a synthetic method combined with laser displacement and turbidity measurement. Bubble points (vapor–liquid phase separation) were determined from changes in the piston displacement, whereas cloud points (liquid–liquid (LL) phase separation) were determined from changes in the turbidity The phase boundaries of CO<sub>2</sub> mass fractions ranging from 0.098 to 0.577 were measured by varying the Tol/PMMA ratio. The homogeneous phase area decreased when the ratio of PMMA to Tol increased, molecular weight of PMMA increased, and/or temperature decreased. These changes in the LL phase separation behavior were explained with reference to the free volume (<em>v<sub>f</sub></em>) and solubility parameter (<em>δ</em>) estimated using the Sanchez–Lacombe equation of state. The estimation of <em>v<sub>f</sub></em> and <em>δ</em> is expected to be helpful in comprehensively understanding the phase diagram and in predicting the phase behavior of CO<sub>2</sub>/organic solvent/polymer systems.</p></div>","PeriodicalId":12170,"journal":{"name":"Fluid Phase Equilibria","volume":"585 ","pages":"Article 114153"},"PeriodicalIF":2.6,"publicationDate":"2024-05-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141263722","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}
引用次数: 0
The artificial neural network-based two-phase equilibrium calculation framework for fast compositional reservoir simulation of CO2 EOR 基于人工神经网络的两相平衡计算框架,用于二氧化碳 EOR 的快速成分储层模拟
IF 2.6 3区 工程技术
Fluid Phase Equilibria Pub Date : 2024-05-31 DOI: 10.1016/j.fluid.2024.114151
Liangnan Li , Hongbin Jing , Jianqiao Liu , Huanquan Pan , Zhengbao Fang , Tie Kuang , Yubo Lan , Junhui Guo
{"title":"The artificial neural network-based two-phase equilibrium calculation framework for fast compositional reservoir simulation of CO2 EOR","authors":"Liangnan Li ,&nbsp;Hongbin Jing ,&nbsp;Jianqiao Liu ,&nbsp;Huanquan Pan ,&nbsp;Zhengbao Fang ,&nbsp;Tie Kuang ,&nbsp;Yubo Lan ,&nbsp;Junhui Guo","doi":"10.1016/j.fluid.2024.114151","DOIUrl":"https://doi.org/10.1016/j.fluid.2024.114151","url":null,"abstract":"<div><p>Injecting CO<sub>2</sub> into the reservoir is an essential method for Carbon Capture, Utilization, and Storage (CCUS) and enhanced oil recovery (EOR). However, due to the complex phase behavior between CO<sub>2</sub> and hydrocarbons, the reservoir simulation of the injection process becomes time-consuming. To expedite phase equilibrium calculations (PECs) involved in CO<sub>2</sub>-EOR, we have developed an artificial neural network (ANN)-based PECs framework comprising the 1P-stability and 2P-flash models, which replaced traditional single-phase stability analysis and two-phase flash calculations. Additionally, We proposed a straightforward method for generating training points tailored to CO<sub>2</sub>-EOR production characteristics. Specific settings are placed on the two models to ensure a 100% correct solution, including predefining criteria to filter the stability model output and utilizing the flash model output as the standard algorithm initial value. We have enhanced the ANN-based models to integrate seamlessly with the compositional simulator. Four published fluids were selected to test this framework by implementing the standalone PECs, and one fluid was used for the simulation of CO<sub>2</sub>-EOR. The ANN-based framework can save up to 80% of time on phase equilibrium calculations, resulting in a 40% reduction in simulation time compared to the conventional algorithm. In summary, the newly developed ANN-based PECs framework shows great potential to accelerate the reservoir simulation for CO<sub>2</sub>-EOR, which helps design the program of CCUS by injecting CO<sub>2</sub> into the reservoir.</p></div>","PeriodicalId":12170,"journal":{"name":"Fluid Phase Equilibria","volume":"585 ","pages":"Article 114151"},"PeriodicalIF":2.6,"publicationDate":"2024-05-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141263726","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}
引用次数: 0
Step-wise ion hydration modeling of aqueous solutions of 1:1 acid neutral electrolytes at different temperatures 不同温度下 1:1 酸性中性电解质水溶液的分步离子水合模型
IF 2.6 3区 工程技术
Fluid Phase Equilibria Pub Date : 2024-05-29 DOI: 10.1016/j.fluid.2024.114150
Mouad Arrad , Anthony S. Wexler
{"title":"Step-wise ion hydration modeling of aqueous solutions of 1:1 acid neutral electrolytes at different temperatures","authors":"Mouad Arrad ,&nbsp;Anthony S. Wexler","doi":"10.1016/j.fluid.2024.114150","DOIUrl":"https://doi.org/10.1016/j.fluid.2024.114150","url":null,"abstract":"<div><p>In a previous work, we showed that the current stepwise ion hydration framework was promising for modeling electrolyte activities at 298.15 K. Briefly, the model assumes that <span>(1)</span> ions are hydrated in solution and this hydration is governed by an equilibrium between the bound and free water, <span>(2)</span> the mean spherical approximation (MSA) models the long range electrostatic interactions in the solution sufficiently well, and (3) this solution behaves ideally. In this work, we continue developing this model by exploring its temperature dependence. MSA has no temperature-dependent adjustable parameters. The hydration equilibrium constants are temperature dependent due to non-zero enthalpy and specific heat of the hydration equilibrium. Their values were adjusted. The calculated osmotic coefficients from the model are in good agreement with measured values.</p></div>","PeriodicalId":12170,"journal":{"name":"Fluid Phase Equilibria","volume":"585 ","pages":"Article 114150"},"PeriodicalIF":2.6,"publicationDate":"2024-05-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141263725","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}
引用次数: 0
Experimental and theoretical studies on thermodynamic activities of binaries ferric and magnesium chlorides in aqueous solutions at various temperatures 不同温度下水溶液中二元氯化铁和氯化镁热力学活动的实验和理论研究
IF 2.6 3区 工程技术
Fluid Phase Equilibria Pub Date : 2024-05-29 DOI: 10.1016/j.fluid.2024.114152
B. Makka, S.M. Aboufaris El Alaoui, K. Chakib, M. EL Guendouzi, A. Benbiyi
{"title":"Experimental and theoretical studies on thermodynamic activities of binaries ferric and magnesium chlorides in aqueous solutions at various temperatures","authors":"B. Makka,&nbsp;S.M. Aboufaris El Alaoui,&nbsp;K. Chakib,&nbsp;M. EL Guendouzi,&nbsp;A. Benbiyi","doi":"10.1016/j.fluid.2024.114152","DOIUrl":"https://doi.org/10.1016/j.fluid.2024.114152","url":null,"abstract":"<div><p>The investigation of the thermodynamic properties of binary systems of ferric and magnesium chlorides in aqueous solutions was reported at various temperatures using both the hygrometric method and thermodynamic modeling. Water activities were measured over a molality range of 0.100 up to <span><math><mrow><msub><mi>m</mi><mrow><mtext>max</mtext><mo>(</mo><mrow><mtext>FeC</mtext><msub><mi>l</mi><mn>3</mn></msub></mrow><mo>)</mo></mrow></msub><mo>=</mo></mrow></math></span> 2.500 <span><math><mrow><mtext>mol</mtext><mo>·</mo><mi>k</mi><msup><mrow><mi>g</mi></mrow><mrow><mo>−</mo><mn>1</mn><mspace></mspace></mrow></msup></mrow></math></span> and to <span><math><mrow><msub><mi>m</mi><mrow><mtext>max</mtext><mo>(</mo><mrow><mtext>MgC</mtext><msub><mi>l</mi><mn>2</mn></msub></mrow><mo>)</mo></mrow></msub><mo>=</mo></mrow></math></span>(5.798, 6.090, 6.394, and 6.839) <span><math><mrow><mtext>mol</mtext><mo>·</mo><mi>k</mi><msup><mrow><mi>g</mi></mrow><mrow><mo>−</mo><mn>1</mn><mspace></mspace></mrow></msup></mrow></math></span>at temperatures from 298.15 K to 353.15 K, respectively. From the new measurements, the osmotic coefficients of water were evaluated and compared with the existing literature data at ambient temperature. These coefficients were treated at various temperatures using established thermodynamic models of the Pitzer, Filippov–Charykov–Rumyantsev, extended ion interaction, and Clegg–Pitzer–Brimblecombe. The relevant properties of ferric and magnesium electrolyte solutions were determined in the temperature range. Indeed, the parameterizations of <span><math><mrow><mtext>FeC</mtext><msub><mi>l</mi><mn>3</mn></msub><mrow><mo>(</mo><mtext>aq</mtext><mo>)</mo></mrow></mrow></math></span> and <span><math><mrow><mtext>MgC</mtext><msub><mi>l</mi><mn>2</mn></msub><mrow><mo>(</mo><mtext>aq</mtext><mo>)</mo></mrow></mrow></math></span> were evaluated and employed for the computation of solute activity and osmotic coefficients. Based on literature emf data for <span><math><mrow><mtext>MgC</mtext><msub><mi>l</mi><mn>2</mn></msub><mrow><mo>(</mo><mtext>aq</mtext><mo>)</mo></mrow></mrow></math></span> at a temperature of 298.15 K, the consistency of the activity coefficients was evaluated using an adequate model, and an excellent description of the prediction activity coefficients is obtained by the extended ion interaction model. Then, the recommended activity coefficients were given at various temperatures by extending this procedure. An experimental investigation was also carried out to evaluate the solubility equilibrium of <span><math><mrow><mtext>MgC</mtext><msub><mi>l</mi><mn>2</mn></msub></mrow></math></span> in aqueous solutions at different temperatures. The solubility product and standard Gibbs energies of dissolution and formation were also calculated at different temperatures and compared with those existing in the literature.</p></div>","PeriodicalId":12170,"journal":{"name":"Fluid Phase Equilibria","volume":"585 ","pages":"Article 114152"},"PeriodicalIF":2.6,"publicationDate":"2024-05-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141291950","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}
引用次数: 0
Extension of the Constantinou and Gani group contribution method with the Tochigi method through an automatic conversion procedure 通过自动转换程序用枥木方法扩展康斯坦丁努和加尼群体贡献法
IF 2.6 3区 工程技术
Fluid Phase Equilibria Pub Date : 2024-05-27 DOI: 10.1016/j.fluid.2024.114148
Axel Groniewsky , László Hégely
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