Fluid Phase Equilibria最新文献

{"title":"Thermodynamic modeling CO2 absorption in semi-aqueous monoethanolamine with N-methyl-2-pyrrolidone using electrolyte NRTL model","authors":"Yi-Min Chen,&nbsp;Yu-Fan Chen,&nbsp;Yu-Jeng Lin","doi":"10.1016/j.fluid.2025.114532","DOIUrl":"10.1016/j.fluid.2025.114532","url":null,"abstract":"<div><div>Partially replacing water with N-methyl-2-pyrrolidone (NMP) in aqueous monoethanolamine (MEA) solutions has been shown to reduce the energy demand of CO₂ capture. However, the absence of rigorous thermodynamic models for semi-aqueous MEA-NMP solvents hinders process design and optimization. This study develops a thermodynamic model for CO₂ absorption in NMP–H₂O–MEA–CO₂ mixtures using the electrolyte NRTL framework. The model extends the established H₂O–MEA–CO₂ system by incorporating NMP-specific parameters while preserving accuracy in the aqueous regime. A sequential regression approach is applied to correlate key properties relevant to CO₂ capture, including CO₂ solubility, excess enthalpy, heat of absorption, and liquid heat capacity across binary to quaternary systems. Viscosity and density are also modeled to support mass transfer calculations. To improve model accuracy, new CO₂ solubility data are measured for NMP–H₂O–MEA–CO₂ mixtures at 313–393 K. The model accurately represents CO₂ solubility across a wide range of CO₂ loadings, temperatures, and NMP contents, revealing a decrease in solubility and a 10–25 kJ/mol CO₂ increase in heat of absorption with NMP addition. The developed model enables rigorous process simulation and facilitates the design of energy-efficient CO₂ capture using semi-aqueous MEA-NMP solvents.</div></div>","PeriodicalId":12170,"journal":{"name":"Fluid Phase Equilibria","volume":"599 ","pages":"Article 114532"},"PeriodicalIF":2.8,"publicationDate":"2025-07-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144694298","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}

{"title":"Adsorption of tetracycline using aspartic acid and polypyrrole-functionalized multiwalled carbon nanotubes: Kinetic, isotherm, and thermodynamic analysis","authors":"Amirhossein Khazaie ,&nbsp;Amir Hessam Hassani ,&nbsp;Elham Moniri ,&nbsp;Mahsasadat Miralinaghi","doi":"10.1016/j.fluid.2025.114531","DOIUrl":"10.1016/j.fluid.2025.114531","url":null,"abstract":"<div><div>This study investigates the adsorption of tetracycline from aqueous solutions using a novel nanocomposite adsorbent composed of multi-walled carbon nanotubes functionalized with aspartic acid and poly-pyrrole. Batch adsorption experiments were conducted to evaluate the effects of pH, contact time, temperature, and initial concentration on adsorption efficiency. The maximum adsorption capacity was found to be 38.08 mg/g at pH 5, 25 °C, and an initial TC concentration of 100 mg/L. Kinetic data were best described by the pseudo-second-order model, indicating chemisorption, while equilibrium data fit well with the Langmuir isotherm model, confirming monolayer adsorption. Thermodynamic parameters revealed that the adsorption process is spontaneous and exothermic, with ΔG° values ranging from –11.9 to –11.11 kJ/mol and ΔH° = -21.34 kJ/mol. These findings suggest that MWCNT-Asp-PPy is an efficient, high-capacity adsorbent for TC removal, with promising applications in water treatment.</div></div>","PeriodicalId":12170,"journal":{"name":"Fluid Phase Equilibria","volume":"599 ","pages":"Article 114531"},"PeriodicalIF":2.8,"publicationDate":"2025-07-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144686010","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}

{"title":"Molecular dynamics simulation study on the selective extraction of 1,3 propanediol from fermentation broth using imidazolium-based hydrophobic ionic liquids","authors":"Raj Akshat ,&nbsp;Anand Bharti ,&nbsp;Padmini Padmanabhan","doi":"10.1016/j.fluid.2025.114530","DOIUrl":"10.1016/j.fluid.2025.114530","url":null,"abstract":"<div><div>Selective extraction of dilute 1,3 propanediol (1,3-PDO) (&lt;20 wt %) from the fermentation broth is challenging via conventional distillation as the process becomes energy-intensive. Liquid-liquid extraction (LLE) using solvents such as ionic liquids (ILs) may significantly reduce costs. Therefore, this study explored the potential of imidazolium-based hydrophobic ILs for the selective extraction of 1,3-PDO from a fermentation broth containing 1,3-PDO, 2,3-butanediol (2,3-BDO), glycerol (Gly), and water using molecular dynamics simulations. Three ILs, having the same cation, 1‑butyl‑3‑methylimidazolium ([Bmim]⁺), but different anions-hexafluorophosphate ([PF₆]⁻), bis(trifluoromethylsulfonyl)imide ([NTF₂]⁻), and trifluoromethanesulfonate ([TFO]⁻)-were investigated. The local mass density profiles confirmed a well-defined biphasic system for all ILs. [Bmim][PF₆] and [Bmim][TFO] showed excellent results, with 1.3-PDO distribution coefficients ranging from 2.53 to 6.71 and 4.12 to 15.40, respectively. The selectivity towards 1.3-PDO relative to water ranged from 50.6 to 192.50, while selectivity relative to glycerol (2.88–13.83) and 2,3-BDO (4.59–25.67) was also notably high. [Bmim][TFO] exhibited the strongest affinity for 1,3-PDO, with the highest binding energies and more favorable hydrogen bonds. Furthermore, diffusion coefficient analysis indicated that PDO exhibited lower diffusion rates in the extraction phase. Radial distribution function (RDF), spatial distribution function (SDF), and coordination number (CN) analyses confirmed a compact solvation shell and higher 1,3-PDO density around [Bmim][TFO]. Supported by COSMO-SAC thermodynamic model predictions, the study demonstrated that the anion plays a critical role in IL performance. Overall, the results established the extraction performance trend as [Bmim][TFO] &gt; [Bmim][PF₆] &gt; [Bmim][NTF₂], highlighting [Bmim][TFO] as a promising candidate for selective PDO recovery.</div></div>","PeriodicalId":12170,"journal":{"name":"Fluid Phase Equilibria","volume":"599 ","pages":"Article 114530"},"PeriodicalIF":2.8,"publicationDate":"2025-07-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144633706","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}

{"title":"Experimental determination and correlation of solubility for R1234ze(E) in POE, PVE, and PAG base oils","authors":"Tao Jia ,&nbsp;Jinpeng Yang ,&nbsp;Jia Yu","doi":"10.1016/j.fluid.2025.114529","DOIUrl":"10.1016/j.fluid.2025.114529","url":null,"abstract":"<div><div>Detailed knowledge about the solubility of refrigerant in oil is essential for the design, operation, and long-term reliability of HVAC and refrigeration systems. Herein, as the leading candidates, the solubilities of R1234ze(E) in polyol ester (POE), polyvinylether (PVE), and polyalkylene glycol (PAG) base oils were investigated using the isochoric saturation method at temperatures from 283 K to 353 K. The viscosity grade of the three base oils is ISO VG 68. Additionally, the Peng-Robinson (PR) + Wilson model was successfully applied to correlate the experimental data. The absolute average relative deviations between the experimental and calculated pressures for R1234ze(E) in POE, PVE, and PAG base oils were 1.56 %, 0.91 %, and 1.46 %, respectively. These results provide valuable physical property data for the selection of suitable oils in vapor compression refrigeration systems.</div></div>","PeriodicalId":12170,"journal":{"name":"Fluid Phase Equilibria","volume":"599 ","pages":"Article 114529"},"PeriodicalIF":2.8,"publicationDate":"2025-07-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144633707","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}

{"title":"Editorial for Sabine Enders festschrift on her 60th birthday","authors":"Tim Zeiner ,&nbsp;Kai Langenbach ,&nbsp;Michael Fischlschweiger ,&nbsp;Ioannis G. Economou","doi":"10.1016/j.fluid.2025.114526","DOIUrl":"10.1016/j.fluid.2025.114526","url":null,"abstract":"","PeriodicalId":12170,"journal":{"name":"Fluid Phase Equilibria","volume":"598 ","pages":"Article 114526"},"PeriodicalIF":2.8,"publicationDate":"2025-07-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144713756","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}

{"title":"Graph neural networks embedded into Margules model for vapor–liquid equilibria prediction","authors":"Edgar Ivan Sanchez Medina ,&nbsp;Kai Sundmacher","doi":"10.1016/j.fluid.2025.114520","DOIUrl":"10.1016/j.fluid.2025.114520","url":null,"abstract":"<div><div>Predictive thermodynamic models are crucial for the early stages of product and process design. In this paper the performance of Graph Neural Networks (GNNs) embedded into a relatively simple excess Gibbs energy model, the extended Margules model, for predicting vapor–liquid equilibrium at low pressures (less than 5 bar) is analyzed. By comparing its performance against the established UNIFAC-Dortmund model it has been shown that GNNs embedded in Margules achieves an overall lower accuracy. However, higher accuracy is observed in the case of various types of binary mixtures. Moreover, since group contribution methods, like UNIFAC, are limited due to feasibility of molecular fragmentation or availability of parameters, the GNN in Margules model offers an alternative for VLE estimation. The findings establish a baseline for the predictive accuracy that simple excess Gibbs energy models combined with GNNs trained solely on infinite dilution data can achieve.</div></div>","PeriodicalId":12170,"journal":{"name":"Fluid Phase Equilibria","volume":"599 ","pages":"Article 114520"},"PeriodicalIF":2.8,"publicationDate":"2025-07-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144595919","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}

{"title":"A novel cubic equation of state of a flexible Zc","authors":"Lihang Bai ,&nbsp;Yulong Ji ,&nbsp;Haifeng Ma ,&nbsp;Bohao Wu ,&nbsp;Maogang He ,&nbsp;Wenze Zhu","doi":"10.1016/j.fluid.2025.114527","DOIUrl":"10.1016/j.fluid.2025.114527","url":null,"abstract":"<div><div>Classical cubic equations of state (EoSs) cannot produce satisfactory predictions for dense-state fluids because of the missing molecular repulsion effect. This work introduces a newly developed cubic EoS of a flexible critical compressibility Z_c by incorporating a repulsion term. Its <em>α</em>-function is redefined and capable of reliable extrapolation throughout the entire temperature range. As straightforward as the Soave-Redlich-Kwong (SRK) EoS, all the necessary parameters of the new EoS can be determined using the critical properties (<em>T</em>_c, <em>p</em>_c, <em>v</em>_c) and acentric factors. Tested upon pure and multi-component fluids, the new EoS demonstrates superior robustness and accuracy compared to the SRK EoS.</div></div>","PeriodicalId":12170,"journal":{"name":"Fluid Phase Equilibria","volume":"599 ","pages":"Article 114527"},"PeriodicalIF":2.8,"publicationDate":"2025-07-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144632860","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}

{"title":"Corrigendum to “Using Physical Property Models and Artificial Intelligence to Design Chemical Products in the journal Fluid Phase Equilibria” [Fluid Phase Equilibria 596 (2025) 114441]","authors":"Kevin G. Joback","doi":"10.1016/j.fluid.2025.114505","DOIUrl":"10.1016/j.fluid.2025.114505","url":null,"abstract":"","PeriodicalId":12170,"journal":{"name":"Fluid Phase Equilibria","volume":"598 ","pages":"Article 114505"},"PeriodicalIF":2.8,"publicationDate":"2025-07-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144713757","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}

{"title":"Water content in pure CO2 and CO2-rich mixtures using the DSH analytical technique","authors":"Larissa F. Torres ,&nbsp;Antonin Chapoy ,&nbsp;Rod Burgass ,&nbsp;Cláudio Dariva ,&nbsp;Papa M. Ndiaye ,&nbsp;Frederico W. Tavares","doi":"10.1016/j.fluid.2025.114523","DOIUrl":"10.1016/j.fluid.2025.114523","url":null,"abstract":"<div><div>The accurate determination of water content in equilibrium with hydrates helps to prevent operational problems related to flow assurance, and it is essential for the emerging Carbon Capture and Storage (CCS) processes for decarbonization. However, the experimental challenges associated with these measurements cause a scarcity of data. The development of the Differential Scanning Hygrometer (DSH) method has increased the number of water content reports for CO₂-rich systems in equilibrium with hydrates. It monitors not absolute values but fluctuations in the water content due to the formation of ice or dew inside a temperature-controlled tube. Here, we provide experimental and modeling investigation for water content on pure CO₂ and two CO₂-rich mixtures (CO₂+CH₄ and CO₂+CH₄+N₂) in equilibrium with hydrates: the sCPA and the SRK+EMS equations of state were used to model the obtained experimental data, both using the van der Waals-Platteeuw (vdW-P) model for the hydrate phase.</div></div>","PeriodicalId":12170,"journal":{"name":"Fluid Phase Equilibria","volume":"599 ","pages":"Article 114523"},"PeriodicalIF":2.8,"publicationDate":"2025-07-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144595438","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}

{"title":"Phase equilibria of carbon dioxide + sulfur hexafluoride mixed gas hydrate as fundamental data toward improving the mechanical properties of marine sediments","authors":"Tasuku Ishikawa ,&nbsp;Takeshi Sugahara ,&nbsp;Takayuki Hirai ,&nbsp;Norimasa Yoshimoto","doi":"10.1016/j.fluid.2025.114525","DOIUrl":"10.1016/j.fluid.2025.114525","url":null,"abstract":"<div><div>Isothermal phase equilibria of carbon dioxide (CO₂) + sulfur hexafluoride (SF₆) mixed gas hydrate at temperatures of 281.85 K, 284.05 K, 288.05 K, 291.05 K, 291.74 K, and 292.20 K were measured so as to improve the mechanical properties of marine sediment by hydrate cementation. The addition of SF₆ significantly reduces the equilibrium pressure of CO₂-containing mixed gas hydrate at each temperature. At temperatures above the quadruple point Q₂ (pure CO₂ hydrate + aqueous + CO₂-rich liquid + vapor phases) of 283.22 K, the four-phase (mixed gas hydrate + aqueous + guest-rich liquid + vapor phases) equilibrium point(s) exists(exist) on the isotherms of the CO₂+SF₆ mixed gas hydrate system. The four-phase equilibrium curve was connected from the quadruple point Q₂ of pure CO₂ hydrate to that of pure SF₆ hydrate and had a maximum temperature point at 292.0 ± 0.2 K, which is higher than both the Q₂ temperatures of pure CO₂ hydrate and pure SF₆ hydrate. Therefore, the addition of SF₆ to CO₂ brings a significant effect to expand the thermodynamically stable region of CO₂-containing mixed gas hydrate in order for simultaneous CO₂ storage and sediment improvement to be realized at marine sediment.</div></div>","PeriodicalId":12170,"journal":{"name":"Fluid Phase Equilibria","volume":"599 ","pages":"Article 114525"},"PeriodicalIF":2.8,"publicationDate":"2025-07-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144579991","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}