Fluid Phase Equilibria最新文献

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Solubility, solvent effects, correlation, and thermodynamic properties of glutaric anhydride in ten individual organic solvents from 278.15 to 313.15 K 戊二酸酐在278.15 ~ 313.15 K十种有机溶剂中的溶解度、溶剂效应、相关性和热力学性质
IF 2.7 3区 工程技术
Fluid Phase Equilibria Pub Date : 2026-04-01 Epub Date: 2025-11-28 DOI: 10.1016/j.fluid.2025.114643
Yanyan Hou, Zhentao Zhang, Ziyue Zhang, Yi Yu, Li Xu
{"title":"Solubility, solvent effects, correlation, and thermodynamic properties of glutaric anhydride in ten individual organic solvents from 278.15 to 313.15 K","authors":"Yanyan Hou,&nbsp;Zhentao Zhang,&nbsp;Ziyue Zhang,&nbsp;Yi Yu,&nbsp;Li Xu","doi":"10.1016/j.fluid.2025.114643","DOIUrl":"10.1016/j.fluid.2025.114643","url":null,"abstract":"<div><div>The solubility of glutaric anhydride (GA) in ten single organic solvents containing methyl acetate, ethyl acetate, <em>n</em>-propyl acetate, butyl acetate, acetone, acetonitrile, dichloromethane, 1,2-dichloroethane, DMF, DMAC, was determined by static method. In the experimental temperature range (278.15 ∼ 313.15 K), the solubility of the measured GA in each solvent increased with the increase of temperature. Among the solvents selected, GA had the highest solubility in DMAC and the lowest solubility in butyl acetate. The solubility of GA in DMAC was about 2 ∼ 3 times higher than in butyl acetate. Solvent effects in different solvents were explained by the Hansen solubility parameter (HSP) and the physicochemical properties of the solvents (polarity, hydrogen bond donor-acceptor tendency, and cohesion energy density). The analysis of solvation effect showed that the changes of GA solubility were the results of the combined effect of multiple factors, among which the effect of solvent polarity was more significant. Based on density functional theory (DFT), the electrostatic potential energy surface and solute-solvent interaction of GA were analyzed at the molecular level. In addition, the solubility data were fitted using the van't Hoff, modified Apelblat, Yaws, <em>λh</em> and Wilson models. The fitting results showed that the Yaws model had the best correlation with the smallest <em>ARD</em> (3.74 %) and <em>RMSD</em> (0.82 %). The analysis results of the apparent thermodynamic properties indicated that GA dissolution was a spontaneous, endothermic, entropy-driven process.</div></div>","PeriodicalId":12170,"journal":{"name":"Fluid Phase Equilibria","volume":"603 ","pages":"Article 114643"},"PeriodicalIF":2.7,"publicationDate":"2026-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145682420","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
Efficient removal of bisphenol A and methyl paraben from water using hydrophobic deep eutectic solvents: Experimental and molecular dynamics insights 使用疏水深共晶溶剂从水中有效去除双酚A和对羟基苯甲酸甲酯:实验和分子动力学见解
IF 2.7 3区 工程技术
Fluid Phase Equilibria Pub Date : 2026-04-01 Epub Date: 2025-11-28 DOI: 10.1016/j.fluid.2025.114644
Neha Sawant , Noor Alomari , Kendall Nore , Niah Thurman , James Springstead , Santiago Aparicio , Mert Atilhan
{"title":"Efficient removal of bisphenol A and methyl paraben from water using hydrophobic deep eutectic solvents: Experimental and molecular dynamics insights","authors":"Neha Sawant ,&nbsp;Noor Alomari ,&nbsp;Kendall Nore ,&nbsp;Niah Thurman ,&nbsp;James Springstead ,&nbsp;Santiago Aparicio ,&nbsp;Mert Atilhan","doi":"10.1016/j.fluid.2025.114644","DOIUrl":"10.1016/j.fluid.2025.114644","url":null,"abstract":"<div><div>This study investigates ten hydrophobic deep eutectic solvent (HDES) systems for removing methyl paraben (MP) and bisphenol A (Bis-A) from contaminated water. The HDES were synthesized using various combinations of terpenes, fatty acids, and quaternary ammonium salts, including Cineole-Oleic Acid, Cineole-Decanoic Acid, Carvone-Menthol, Cineole-Linoleic Acid, Geraniol-Linoleic Acid, Geraniol-Oleic Acid, Trihexyl (tetradecyl)phosphonium Chloride-Linoleic Acid, Geraniol-Decanoic Acid, Tetra-n-octyl ammonium Bromide-Linoleic Acid, and Tetrabutylammonium Chloride-Linoleic Acid. Extraction efficiency was determined by analyzing the change in contaminant concentration after treatment with HDES, measured using UV-Vis spectroscopy. Classical molecular dynamics (MD) simulations were also conducted to elucidate the molecular interactions between the HDES and contaminants. Radial and spatial distribution functions, and hydrogen bonding distributions were analyzed to understand the extraction mechanisms.</div><div>Experimental and computational studies demonstrated the potential of HDES as an efficient for personal care product treatment in water. P66614Cl-LnA and N8888Br-LnA were the most effective, removing up to 95.44% of Bis-A and 99.30% of MP. Cin-LnA, Cin-OleA, and Ger-DeA also showed high removal efficiencies, exceeding 90% for Bis-A and 92% for MP in most cases. In contrast, CAR-MEN and N4444Cl-LnA showed lower efficiencies. These findings highlight the potential of HDES, particularly P66614Cl-LnA and N8888Br-LnA, for water purification applications.</div></div>","PeriodicalId":12170,"journal":{"name":"Fluid Phase Equilibria","volume":"603 ","pages":"Article 114644"},"PeriodicalIF":2.7,"publicationDate":"2026-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145682423","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
MEAM potential optimization and vapor-liquid equilibrium modeling for Pb-Au and Pb-Sn alloys Pb-Au和Pb-Sn合金MEAM电位优化及气液平衡建模
IF 2.7 3区 工程技术
Fluid Phase Equilibria Pub Date : 2026-04-01 Epub Date: 2025-11-30 DOI: 10.1016/j.fluid.2025.114647
Yizhao Wang , Li Zhu , Hongwei Yang
{"title":"MEAM potential optimization and vapor-liquid equilibrium modeling for Pb-Au and Pb-Sn alloys","authors":"Yizhao Wang ,&nbsp;Li Zhu ,&nbsp;Hongwei Yang","doi":"10.1016/j.fluid.2025.114647","DOIUrl":"10.1016/j.fluid.2025.114647","url":null,"abstract":"<div><div>This study proposes an optimization strategy for the modified embedded atom method (MEAM) potentials of Pb-Au and Pb-Sn alloys and develops an approach for calculating binary alloy vapor-liquid equilibrium (VLE). A sensitivity of the potential parameters to the properties of the metal reveals that the potential parameters <em>A</em> and <em>β</em><sup>(0)</sup> of the unary MEAM have a significant impact on the melting point (<em>T</em><sub>m</sub>). The binary MEAM potential parameters <em>ρ</em><sup>A</sup>:<em>ρ</em><sup>B</sup>, <em>C<sub>min</sub></em>(A-B-B) and <em>C<sub>min</sub></em>(A-B-A) are dominant of mixing enthalpy (Δ<em>H</em><sub>m</sub>) for binary alloy. Based on this, the MEAM potentials of the Pb-Au and Pb-Sn systems are developed. These potentials accurately predict the <em>T</em><sub>m</sub> of pure Pb, Au, and Sn, though slight deviations are observed in the predictions of isobaric heat capacities (<em>C<sub>p</sub></em>). Regarding the Pb-Au and Pb-Sn binary systems, the calculated mixing enthalpies for both systems exhibit the mean absolute percentage errors (MAPE) within 15 %, indicating acceptable agreement with experimental data. To bridge atomic-scale simulation and macroscopic phase equilibrium, this study combines MEAM with the Wilson equation. The component activities in both the Pb-Au and Pb-Sn systems and the VLE under vacuum conditions are predicted based on this method. The VLE diagram reveals that reduced system pressure significantly lowers the temperature required in vacuum distillation. Furthermore, the method quantifies the optimal conditions for achieving high-purity metal extraction by vacuum distillation.</div></div>","PeriodicalId":12170,"journal":{"name":"Fluid Phase Equilibria","volume":"603 ","pages":"Article 114647"},"PeriodicalIF":2.7,"publicationDate":"2026-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145682422","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
Excess volumes calculated from UNIQUAC model using the example of methanol - water mixtures 以甲醇-水混合物为例,用UNIQUAC模型计算了过量体积
IF 2.7 3区 工程技术
Fluid Phase Equilibria Pub Date : 2026-04-01 Epub Date: 2025-12-02 DOI: 10.1016/j.fluid.2025.114650
Adina Werner, Jongmin Kim, Fabian Mauss
{"title":"Excess volumes calculated from UNIQUAC model using the example of methanol - water mixtures","authors":"Adina Werner,&nbsp;Jongmin Kim,&nbsp;Fabian Mauss","doi":"10.1016/j.fluid.2025.114650","DOIUrl":"10.1016/j.fluid.2025.114650","url":null,"abstract":"<div><div>Excess volumes can be calculated generally via equations of state. In this work, the excess volumes are obtained using the UNIQUAC model with two approaches of a temperature- and pressure-dependent binary interaction parameter. The pressure dependency is required as the excess volume is derived from the pressure dependency of the excess free enthalpy. Both UNIQUAC approaches are successfully able to predict the vapor-liquid equilibrium as well as the excess volume of methanol-water mixtures over a temperature range between 288.15–473 K and a pressure range between 0.1519–134 bar using a single optimized parameter set.</div></div>","PeriodicalId":12170,"journal":{"name":"Fluid Phase Equilibria","volume":"603 ","pages":"Article 114650"},"PeriodicalIF":2.7,"publicationDate":"2026-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145682426","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
Theophylline solubility in water-alcohol mixtures: Novel experimental data and predictive modeling with UNIFAC-Dortmund, ASOG, and PSRK from 283 K to 323 K 茶碱在水-酒精混合物中的溶解度:新的实验数据和预测模型与unfacd - dortmund, ASOG和PSRK从283 K到323 K
IF 2.7 3区 工程技术
Fluid Phase Equilibria Pub Date : 2026-04-01 Epub Date: 2025-11-19 DOI: 10.1016/j.fluid.2025.114633
Alessandro Cazonatto Galvão , Amanda Taruhn Mioto , Raquel Bordignon , Igor Gabriel Kaiser , Pedro Felipe Arce , Weber da Silva Robazza
{"title":"Theophylline solubility in water-alcohol mixtures: Novel experimental data and predictive modeling with UNIFAC-Dortmund, ASOG, and PSRK from 283 K to 323 K","authors":"Alessandro Cazonatto Galvão ,&nbsp;Amanda Taruhn Mioto ,&nbsp;Raquel Bordignon ,&nbsp;Igor Gabriel Kaiser ,&nbsp;Pedro Felipe Arce ,&nbsp;Weber da Silva Robazza","doi":"10.1016/j.fluid.2025.114633","DOIUrl":"10.1016/j.fluid.2025.114633","url":null,"abstract":"<div><div>This study explores the solubility of theophylline in binary liquid mixtures of water with methanol, ethanol, or 2-propanol, across all mole fractions and temperatures from 283.2 K to 323.2 K. The composition of the liquid phase was determined using a gravimetric method. Solubility increases with temperature and shows a weak dependence on the solvent mixture’s dielectric constant, driven more by hydrogen bonding. Solubility trends across all isotherms show two patterns: an initial rise with water content, followed by a decline after a solubility peak. This suggests an endothermic dissolution and a hydration effect at specific water levels. This work provides novel solubility data for theophylline in water-ethanol mixtures, absent in the literature, and generates 32 new interaction parameters for UNIFAC-Dortmund and ASOG models. The UNIFAC-Dortmund and ASOG activity coefficient models were fitted to the experimental data, generating new parameters. The UNIFAC-Dortmund parameters were used to predict theophylline solubility with the PSRK equation of state. Model performance was assessed with average relative deviation (ARD), root mean square deviation (RMSD), and Bayesian Information Criterion (BIC). The ASOG showed the best performance, followed by UNIFAC-Dortmund and PSRK.</div></div>","PeriodicalId":12170,"journal":{"name":"Fluid Phase Equilibria","volume":"603 ","pages":"Article 114633"},"PeriodicalIF":2.7,"publicationDate":"2026-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145571211","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
Gas hydrate phase equilibria for aqueous solutions of NaBr, CaBr2, and ZnBr2 at high salinity and pressures up to 2000 bar NaBr, CaBr2和ZnBr2的水溶液在高盐度和高达2000bar的压力下的天然气水合物相平衡
IF 2.7 3区 工程技术
Fluid Phase Equilibria Pub Date : 2026-04-01 Epub Date: 2025-11-27 DOI: 10.1016/j.fluid.2025.114645
Yohan Lee , Sivakumar Subramanian , Douglas Estanga , Amadeu K. Sum
{"title":"Gas hydrate phase equilibria for aqueous solutions of NaBr, CaBr2, and ZnBr2 at high salinity and pressures up to 2000 bar","authors":"Yohan Lee ,&nbsp;Sivakumar Subramanian ,&nbsp;Douglas Estanga ,&nbsp;Amadeu K. Sum","doi":"10.1016/j.fluid.2025.114645","DOIUrl":"10.1016/j.fluid.2025.114645","url":null,"abstract":"<div><div>Gas hydrates are an ever-present concern in oil and gas production, as their undesirable formation results in significant operational loss in addition to creating potentially hazardous conditions. Although predictions of gas hydrate phase equilibria to prevent flowline blockage are mostly reliable, the data for hydrate phase equilibria in the literature are mostly limited to mild production conditions in flowlines. However, uncertainties in the predictions are significant when considering more severe (high pressures) and unusual systems (high salinity) with less common salts, such as Zinc salts. This study assesses the reliability and accuracy of hydrate dissociation conditions for brine blends to be used in completion fluids containing ZnBr<sub>2,</sub> with measurements of hydrate dissociation and comparison among common prediction tools. Hydrate phase equilibria for four brine blends containing NaBr, CaBr<sub>2</sub>, and ZnBr<sub>2</sub> with a synthetic gas mixture were determined at pressures up to 2000 bar and compared with different prediction tools. The predictions with commercial software showed unreliable results for the brine blends, whereas the HLS correlation provided reliable and accurate predictions of the hydrate phase equilibrium boundary for the ZnBr<sub>2</sub> containing brine blends with consideration of water activity in the brine blends. These results establish a more robust basis for predicting hydrate risks in completion fluids under extreme field conditions.</div></div>","PeriodicalId":12170,"journal":{"name":"Fluid Phase Equilibria","volume":"603 ","pages":"Article 114645"},"PeriodicalIF":2.7,"publicationDate":"2026-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145682424","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 prediction of BCS class II drugs through combining machine learning and molecular descriptor 结合机器学习和分子描述子的BCSⅱ类药物溶解度预测
IF 2.7 3区 工程技术
Fluid Phase Equilibria Pub Date : 2026-04-01 Epub Date: 2025-12-03 DOI: 10.1016/j.fluid.2025.114651
Yi Zhang , Xiaowei Cheng , Shiyu Sun , Baoshu Liu , Hua Sun
{"title":"Solubility prediction of BCS class II drugs through combining machine learning and molecular descriptor","authors":"Yi Zhang ,&nbsp;Xiaowei Cheng ,&nbsp;Shiyu Sun ,&nbsp;Baoshu Liu ,&nbsp;Hua Sun","doi":"10.1016/j.fluid.2025.114651","DOIUrl":"10.1016/j.fluid.2025.114651","url":null,"abstract":"<div><div>The solubility of active pharmaceutical ingredients is vital throughout the drug design, development processes and manufacture. However, solubility prediction remains a challenging task in the pharmaceutical field. Therefore, BCS class II drugs solubility prediction model was developed on the basis of the machine learning algorithms and molecular descriptors through Bayesian Optimization, cosine similarity and sparse principal component analyses, revealing XGBoost model exhibited the better accuracy and suitability. Besides, the generalization of XGBoost model was confirmed by the solubility data prediction in the uncommon solvents and unseen solutes. Influences of molecular descriptors on the predicted solubility data were evaluated through Shapley Additive Explanations analysis, exposing the temperature exhibited a positive effect on the predicted solubility and the double bonds number of the solvent molecule presented a negative effect on the predicted solubility data. The various molecular descriptor contributions to the solubility prediction of XGBoost model were analyzed through feature importance, exposing the molecular descriptor contributions followed the order: <em>Chi0</em> &gt; <em>SMR_VSA1</em> &gt; <em>MolMR</em> &gt; <em>ExactMolWt</em> &gt; <em>T</em> &gt; <em>NumValenceElectrons</em> &gt; <em>fr_C_O</em>. In addition, it revealed the studied molecular descriptors must synergistically contribute to the solubility data prediction of XGBoost model according to prediction results comparison of simple and original XGBoost models.</div></div>","PeriodicalId":12170,"journal":{"name":"Fluid Phase Equilibria","volume":"603 ","pages":"Article 114651"},"PeriodicalIF":2.7,"publicationDate":"2026-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145682347","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
Science-guided transfer learning for molecular dynamics of confined fluids in shale nanopores 页岩纳米孔中受限流体分子动力学的科学导向迁移学习
IF 2.7 3区 工程技术
Fluid Phase Equilibria Pub Date : 2026-04-01 Epub Date: 2025-11-28 DOI: 10.1016/j.fluid.2025.114646
Nikhil Muralidhar , Mohamed Mehana , Naren Ramakrishnan , Anuj Karpatne , Nicholas Lubbers
{"title":"Science-guided transfer learning for molecular dynamics of confined fluids in shale nanopores","authors":"Nikhil Muralidhar ,&nbsp;Mohamed Mehana ,&nbsp;Naren Ramakrishnan ,&nbsp;Anuj Karpatne ,&nbsp;Nicholas Lubbers","doi":"10.1016/j.fluid.2025.114646","DOIUrl":"10.1016/j.fluid.2025.114646","url":null,"abstract":"<div><div>The phase behavior and properties of confined fluids play a critical role in subsurface energy and environmental operations. Predicting these behaviors in porous media typically relies on Molecular Dynamics (MD) simulations, which, while accurate, are prohibitively expensive for large-scale applications. Deep learning (DL) has recently emerged as a promising alternative for developing surrogate models of such processes. However, conventional DL architectures require large volumes of training data—an impractical requirement given the high cost of generating MD datasets. To address this challenge, transfer learning can be employed: models are first trained on related, lower-cost tasks and subsequently adapted to the target task with limited data. This strategy has been highly effective in domains such as natural language processing and computer vision, but its application to confined fluid modeling remains underexplored.</div><div>In this work, we present NanoSG, a science-guided deep learning framework for emulating MD simulations of fluid mixtures in confinement. NanoSG integrates domain knowledge with pre-trained representations to enhance learning efficiency and physical consistency. Through extensive experimentation, we show that NanoSG achieves robust generalization, with a minimum performance improvement of 16.26% over baseline models, while maintaining consistency with established scientific principles despite being trained on limited MD data. Our results highlight the potential of science-guided transfer learning to accelerate predictive modeling of confined fluids under data-scarce conditions, opening new avenues for scalable simulation in energy and subsurface applications.</div></div>","PeriodicalId":12170,"journal":{"name":"Fluid Phase Equilibria","volume":"603 ","pages":"Article 114646"},"PeriodicalIF":2.7,"publicationDate":"2026-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145682425","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
Modeling the thermodynamic properties of imidazolium ionic liquids in water, methanol, and ethanol using SAFT-VRE Mie and eSAFT-VR Mie equations of state 利用SAFT-VRE Mie和eSAFT-VR Mie状态方程模拟咪唑类离子液体在水、甲醇和乙醇中的热力学性质
IF 2.7 3区 工程技术
Fluid Phase Equilibria Pub Date : 2026-04-01 Epub Date: 2025-11-19 DOI: 10.1016/j.fluid.2025.114632
Cleiton S. Beraldo , Xiaodong Liang , Georgios M. Kontogeorgis , Luis A. Follegatti-Romero
{"title":"Modeling the thermodynamic properties of imidazolium ionic liquids in water, methanol, and ethanol using SAFT-VRE Mie and eSAFT-VR Mie equations of state","authors":"Cleiton S. Beraldo ,&nbsp;Xiaodong Liang ,&nbsp;Georgios M. Kontogeorgis ,&nbsp;Luis A. Follegatti-Romero","doi":"10.1016/j.fluid.2025.114632","DOIUrl":"10.1016/j.fluid.2025.114632","url":null,"abstract":"<div><div>We evaluate the performance of two electrolyte variants of the Statistical Associating Fluid Theory for Variable Range interactions (SAFT-VR) in the generic Mie form, the SAFT-VRE Mie and eSAFT-VR Mie equations of state, in predicting liquid-phase densities and the speed of sound for imidazolium-based ionic liquids (ILs) and their mixtures with water, methanol, and ethanol. A strictly predictive modeling strategy was employed: only pure-component IL densities were used to derive ion-specific molecular parameters (segment length, size, and energy) for imidazolium-based cations and anions, while solvent parameters were taken from the literature. Ion-solvent and ion-ion pair interactions were calculated via a simplified Hudson-McCoubrey combining rule, assuming equal ionization potentials and avoiding any binary parameter fitting. Six formulations of the relative static permittivity (constant, temperature‐dependent, linear in composition, and a volumetric‐composition model) were evaluated within both the SAFT-VRE Mie and eSAFT-VR Mie frameworks. We introduce a novel Born size interpretation that explicitly accounts for hydrogen‐bonding in IL ions, yielding improved agreement with experimental data. Furthermore, we identify quantitative correlations between these Born size and the underlying SAFT parameters, enabling predictive parametrization of related IL systems. The electrolyte models enhance performance over the SAFT-VR Mie, particularly in mixed‐solvent regions, though further refinement is needed near the pure‐IL limit. All calculations were conducted using the open‐source <em>Clapeyron.jl</em> toolkit, ensuring full reproducibility and extensibility.</div></div>","PeriodicalId":12170,"journal":{"name":"Fluid Phase Equilibria","volume":"603 ","pages":"Article 114632"},"PeriodicalIF":2.7,"publicationDate":"2026-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145616575","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
Corrigendum to “A Review of Experimental Solubilities and a General Correlation between the Temperature-Dependent Solubility and Solute and Solvent Molar Masses for Binary n-Alkane Mixtures” [Fluid Phase Equilibria (2022) 113380] “对二元正构烷烃混合物的实验溶解度的回顾和温度依赖性溶质和溶剂摩尔质量之间的一般相关性”的更正[流体相平衡(2022)113380]
IF 2.7 3区 工程技术
Fluid Phase Equilibria Pub Date : 2026-04-01 Epub Date: 2025-12-30 DOI: 10.1016/j.fluid.2025.114655
Sverre Gullikstad Johnsen
{"title":"Corrigendum to “A Review of Experimental Solubilities and a General Correlation between the Temperature-Dependent Solubility and Solute and Solvent Molar Masses for Binary n-Alkane Mixtures” [Fluid Phase Equilibria (2022) 113380]","authors":"Sverre Gullikstad Johnsen","doi":"10.1016/j.fluid.2025.114655","DOIUrl":"10.1016/j.fluid.2025.114655","url":null,"abstract":"","PeriodicalId":12170,"journal":{"name":"Fluid Phase Equilibria","volume":"603 ","pages":"Article 114655"},"PeriodicalIF":2.7,"publicationDate":"2026-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146022883","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
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