Fluid Phase Equilibria最新文献

{"title":"Investigation of contribution of the intermolecular potential attraction term in surface tension of refrigerant fluids","authors":"Reza Khordad","doi":"10.1016/j.fluid.2025.114408","DOIUrl":"10.1016/j.fluid.2025.114408","url":null,"abstract":"<div><div>Theoretical prediction of thermophysical properties of refrigerant fluids using different intermolecular potential models is an attractive challenge in condensed matter physics. For this purpose, in this work, both refrigerant fluids including pure and binary mixtures are considered and their surface tension (<span><math><mi>γ</mi></math></span>) has been theoretically calculated. To obtain the surface tension of refrigerant fluids, three potential models are proposed. The potentials have the same repulsive parts and different attractive terms. The Ornstein-Zernike (OZ) integral equation by the hypernetted chain (HNC) closure is employed to find the pair correlation functions. The OZ equation is numerically solved by expansion of the correlation functions and HC closure in terms of angular functions in Fourier space. After obtaining the radial distribution function for any potential, the surface tension has been computed. The surface tension of each refrigerant fluid is calculated by three potential models. Our obtained theoretical results are compared with the experimental available data. The findings show that for each refrigerant fluid, one of the potential models show better agreement in comparing with experimental results. It means that the attractive term is one of the influencing factors in predicting the surface tension of refrigerant fluids. For pure refrigerant fluids, the best results obtained for R32 with ADD<span><math><mrow><mo>∼</mo><mi>░</mi><mo>%</mo><mn>0.9</mn></mrow></math></span>. The best result is obtained for the mixture of R32+R1234yf with ADD<span><math><mrow><mo>∼</mo><mi>░</mi><mo>%</mo><mn>1.2</mn></mrow></math></span>.</div></div>","PeriodicalId":12170,"journal":{"name":"Fluid Phase Equilibria","volume":"595 ","pages":"Article 114408"},"PeriodicalIF":2.8,"publicationDate":"2025-03-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143551631","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":"An improved crossover SRK EOS for more accurate assessment of thermodynamic properties of CO2+pentane binary system","authors":"Kexin Ren,&nbsp;Ao Dong,&nbsp;Yuhang Chen,&nbsp;Yiran Wang,&nbsp;Taotao Zhan,&nbsp;Maogang He,&nbsp;Ying Zhang","doi":"10.1016/j.fluid.2025.114409","DOIUrl":"10.1016/j.fluid.2025.114409","url":null,"abstract":"<div><div>The CO₂ transcritical power cycles in medium-high temperature areas are gaining attention for industrial heat recovery. At present, increasing studies focus on CO₂-based mixtures, particularly the CO₂+pentane binary mixture, due to its high thermal efficiency and low operating pressure. Based on this, high-precision calculation of thermodynamic properties is essential. In this study, the crossover SRK (CSRK) equation of state (EoS) based on Kiselev's crossover method is established, then the phase equilibrium properties, second-order thermodynamic properties, and single-phase region density for pentane and CO₂+pentane binary system are investigated using CSRK. Our research reveals that CSRK can accurately describe the thermodynamic properties of working fluids in near-critical region, precisely explore the change law of critical region density, and improve calculation accuracy of thermodynamic properties in far-critical region, which is suitable for engineering application. The CSRK significantly improves the calculation accuracy on liquid density, reducing the average absolute relative deviation (AARD) by more than half to 1.89 % compared with multi-parameter EoS. Additionally, a new phase equilibrium iterative solution method of binary mixtures is proposed, which has higher calculation efficiency and faster evaluation of the response of system to different disturbances, providing important support for future dynamic analysis.</div></div>","PeriodicalId":12170,"journal":{"name":"Fluid Phase Equilibria","volume":"595 ","pages":"Article 114409"},"PeriodicalIF":2.8,"publicationDate":"2025-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143577849","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":"High pressure equilibrium data of CO2/cyclohexene oxide and CO2/limonene oxide systems in the context of polycarbonate synthesis using CO2 as a co-monomer","authors":"Edoardo Vittorio Pasini ,&nbsp;Jérôme Durand ,&nbsp;Séverine Camy","doi":"10.1016/j.fluid.2025.114406","DOIUrl":"10.1016/j.fluid.2025.114406","url":null,"abstract":"<div><div>Polycarbonates are a class of high-performance polymers with a wide range of industrial applications. Traditionally, polycarbonate production involves the use of bisphenol A (BPA) and phosgene (COCl₂), which have raised concerns due to their high toxicity and the overall environmental impact of the process. To address these issues, more sustainable methods such as ring-opening copolymerization (ROCOP) of epoxides and carbon dioxide (CO₂) under supercritical CO₂ (sCO₂) are being developed. Recent research has focused on the synthesis of poly(cyclohexene carbonate) (PCHC) and poly(limonene carbonate) (PLC) from cyclohexene oxide (CHO) and limonene oxide (LO), respectively. Limonene oxide has attracted particular interest due to its non-toxic properties and its derivation from limonene, an available bio-based terpene. Reaction performance is strongly influenced by the initial physical state of the mixture, in particular the composition of the liquid and vapor phases. Therefore, access to this thermodynamic information, represented by phase diagrams, is essential for understanding and predicting reaction behavior. However, there is a lack of equilibrium data for these two systems. The aim of this study is to investigate the phase equilibria of the CO₂/CHO and CO₂/LO binary mixtures, thereby contributing to the advancement of greener polycarbonate production. The experiments were performed in a variable volume view-cell, covering a temperature range from 338.15 K to 363.15 K for the CO₂/CHO mixture and from 303.15 K to 343.15 K for the CO₂/LO system. The molar fraction of CO₂ was varied between 0.189 and 0.967 for the CO₂/CHO case, and between 0.227 and 0.997 for the CO₂/LO mixture. Vapor-liquid bubble point (VLE-BP) and dew point (VLE-DP) were determined for both mixtures, along with mixture critical points for the temperatures studied. The phase behavior was modeled using several equations of state (EoS). In particular, the Peng-Robinson (PR) equation of state with the volume translated Peng-Robinson (VTPR) complex mixing rule and the Wilson model for the activity coefficient provided a highly accurate description of the experimental results.</div></div>","PeriodicalId":12170,"journal":{"name":"Fluid Phase Equilibria","volume":"595 ","pages":"Article 114406"},"PeriodicalIF":2.8,"publicationDate":"2025-02-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143527009","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":"The deviation from ideal behavior in mixtures of propylene glycol and propylene carbonate at different temperatures: Experimental results and modeling","authors":"Alessandro Cazonatto Galvão ,&nbsp;João Victor Thomas Feyh ,&nbsp;Pedro Felipe Arce ,&nbsp;Weber da Silva Robazza","doi":"10.1016/j.fluid.2025.114394","DOIUrl":"10.1016/j.fluid.2025.114394","url":null,"abstract":"<div><div>The molecular interactions within a liquid mixture reflect the degree of nonideality present in the solution. This nonideality can be evaluated through various solution properties, including density, viscosity, and refractive index. A comprehensive analysis of these properties offers valuable insights into the interactions between molecules in the mixture. The advancement of models and the validation of theories depend on the precision of these interpretations. This study presents experimental data on the density, refractive index, kinematic viscosity, and dynamic viscosity of a binary liquid mixture comprising propylene glycol and propylene carbonate. The experiments cover a complete range of solution mole fractions at different temperatures. Density data were correlated using the Peng-Robinson and CPA equations of state, yielding binary interaction parameters. The Eyring equation, combined with the NRTL activity coefficient model, was used to correlate kinematic viscosity data, also resulting in binary interaction parameters. Furthermore, the predictive capability of the Lorentz-Lorenz N-mixing rule was assessed for the refractive index data. The deviations from ideal behavior, as indicated by excess molar volume, variations in viscosity, and changes in refractive index, can be attributed to the formation and breaking of hydrogen bonds between the molecules of propylene glycol. The models employed demonstrate a strong capacity to accurately represent the experimental data.</div></div>","PeriodicalId":12170,"journal":{"name":"Fluid Phase Equilibria","volume":"595 ","pages":"Article 114394"},"PeriodicalIF":2.8,"publicationDate":"2025-02-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143479215","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":"CO2 solubility in aqueous 1-methylpiperazine and its blend with 2-amino-2-methyl-1-propanol: New experimental data and leveraging Random Forest model for accurate prediction","authors":"Vaibhav Vamja ,&nbsp;Vinay Vakharia ,&nbsp;Rajib Bandyopadhyay ,&nbsp;Sukanta Kumar Dash","doi":"10.1016/j.fluid.2025.114405","DOIUrl":"10.1016/j.fluid.2025.114405","url":null,"abstract":"<div><div>A new study of amines with enhanced properties is crucial for its use as an appropriate solvent for CO₂ absorption process. This is essential to overcome current financial and environmental obstacles to implementing large-scale CO₂ capture. In this work, the identified amines to formulate a good aqueous solvent mix are 1-methylpiperazine (1-MPZ) and 2-amino-2-methyl-1-propanol (AMP). 1-MPZ has a higher thermal resistance and lower CO₂ regeneration cost, which makes it a potential candidate for the process. This paper presents the results of experiments on the equilibrium solubility of CO₂ in aqueous 1-MPZ solutions and its blends with AMP along with new vapor pressure data for aqueous 1-MPZ and its blend with AMP. The study examined CO₂ solubility at 0.10, 0.20, 0.30, and 0.40 wt fraction (<em>w</em>) of 1-MPZ and temperatures of 303.15, 313.15, 323.15, and 393.15 K. The CO₂ solubility experiments for the new blended mixture of AMP + 1-MPZ were also performed in this study. Four different sets were prepared by varying the individual concentrations of 1-MPZ and AMP; keeping the total amine concentration 0.40 <em>w</em> for the same temperature range. The experimental results indicate that aqueous 1-MPZ exhibits good cyclic capacity for CO₂ intake which further enhances when combined with AMP. Results indicate that aqueous 1-MPZ exhibits high CO₂ solubility of 0.78 to 1.01 moles of CO₂/moles of amine at normal absorber conditions of temperature and composition. Again, the addition of 1-MPZ to AMP has increased the cyclic capacity. The blended aqueous amine (AMP+ 1-MPZ) shows a cyclic capacity of 118 g CO₂/kg-solution whereas aqueous 1-MPZ of the same amine strength shows only 81 g CO₂/kg-solution. Hence, an increase of about 45% cyclic capacity is achieved with the blended solvent. The combination of 1-MPZ+AMP allows for improved performance in terms of both solubility and regeneration efficiency. The study also incorporated Random Forest (RF) machine learning model to predict CO₂ solubility based on parameters like temperature, concentration, and CO₂ partial pressure. The RF model demonstrated excellent prediction accuracy with R² values of 0.98 and 0.99 for both solutions and least RMSE values of 0.03 and 0.02 for 1-MPZ and (1-MPZ +AMP) blend respectively.</div></div>","PeriodicalId":12170,"journal":{"name":"Fluid Phase Equilibria","volume":"595 ","pages":"Article 114405"},"PeriodicalIF":2.8,"publicationDate":"2025-02-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143528887","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":"Improved ion-pairing equation of state and its use for various property calculations","authors":"Abtin Raeispour Shirazi ,&nbsp;Fufang Yang ,&nbsp;Tri Dat Ngo ,&nbsp;Olivier Bernard ,&nbsp;Jean-Pierre Simonin ,&nbsp;Jean-Charles de Hemptinne","doi":"10.1016/j.fluid.2025.114396","DOIUrl":"10.1016/j.fluid.2025.114396","url":null,"abstract":"<div><div>This work utilizes an advanced electrolyte polar perturbed chain SAFT theory (ePPC-SAFT) framework combined with the Binding MSA approach to simulate interactions between ions, solvents, and ion pairs in aqueous and mixed-solvent environments. The model allows a higher flexibility to quantify ion pairing and thus improve the accuracy in predicting key properties, such as mean ionic activity coefficients, solubility, and density. The findings underscore the importance of considering both ion pairing and solvation (here represented through association) in thermodynamic models for both aqueous and mixed solvent systems. The model makes it possible to evaluate the impact of the various molecular interactions for ionic activity coefficients and Gibbs energies of transfer.</div></div>","PeriodicalId":12170,"journal":{"name":"Fluid Phase Equilibria","volume":"595 ","pages":"Article 114396"},"PeriodicalIF":2.8,"publicationDate":"2025-02-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143520430","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}

{"title":"Differential equations for fluid phase equilibria: Isothermal–isobaric case","authors":"Ulrich K. Deiters","doi":"10.1016/j.fluid.2025.114387","DOIUrl":"10.1016/j.fluid.2025.114387","url":null,"abstract":"<div><div>Differential equations for two-phase equilibria under isothermal–isobaric conditions are derived. These equations can be used in connection with arbitrary equations of state (Helmholtz energy models) for fluid mixtures to compute phase envelopes. In contrast to conventional computation methods, which solve the (nonlinear) algebraic equations describing phase equilibrium by means of iterative methods and which often suffer from convergence problems, the differential equations merely have to be integrated, but not solved. Convergence problems are thus avoided. The computation of phase envelopes from differential equations is rapid, reliable, and advantageous in connection with complicated equations of state.</div></div>","PeriodicalId":12170,"journal":{"name":"Fluid Phase Equilibria","volume":"595 ","pages":"Article 114387"},"PeriodicalIF":2.8,"publicationDate":"2025-02-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143474738","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 group contribution-based machine learning model to estimate the triple-point temperature","authors":"V. Villazón-León ,&nbsp;R.R. Suárez ,&nbsp;A. Bonilla-Petriciolet ,&nbsp;J.C. Tapia-Picazo","doi":"10.1016/j.fluid.2025.114395","DOIUrl":"10.1016/j.fluid.2025.114395","url":null,"abstract":"<div><div>This manuscript reports a new thermodynamic model for calculating triple-point temperature using a machine-learning algorithm and group contribution theory. The model was developed using the Auto-Machine Learning approach available in the auto-sklearn library in Python to identify the best algorithm for estimating this relevant property of pure compounds. Different input variables and ensembles of machine learning algorithms were assessed. The limitations and gaps in the proposed model are highlighted for different chemical families and functional groups. The results demonstrate that the Gradient Boosting algorithm achieved the best performance in estimating the triple-point temperature. The average absolute relative deviation <span><math><mrow><mo>(</mo><mtext>AARD</mtext><mo>)</mo></mrow></math></span> of this model ranged from 0.85 to 5.73 % for the main chemical families included in the data analysis. The proposed model is reliable for calculating the triple-point temperatures of alkanes, alkynes, alcohols, cycloalkenes, polyols, nitriles, and anhydrides. However, the estimation of the triple-point temperature was challenging for polar compounds containing halogens and NO₂, which showed a non-ideal thermodynamic behavior. This study represents an initial step towards the development of an improved thermodynamic framework based on machine learning algorithms and group contribution theory for the accurate estimation of triple-point temperature.</div></div>","PeriodicalId":12170,"journal":{"name":"Fluid Phase Equilibria","volume":"595 ","pages":"Article 114395"},"PeriodicalIF":2.8,"publicationDate":"2025-02-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143479216","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":"Swelling and solvent uptake kinetic in electronic polymer encapsulations – Coupling PC-SAFT with Maxwell-Stefan approach","authors":"Stefan Wagner ,&nbsp;Julija Strunčnik ,&nbsp;Lara Schönbacher ,&nbsp;Mario Gschwandl ,&nbsp;Michael Fischlschweiger ,&nbsp;Tim Zeiner","doi":"10.1016/j.fluid.2025.114393","DOIUrl":"10.1016/j.fluid.2025.114393","url":null,"abstract":"<div><div>Various resins are commonly used for encapsulating electronic components across diverse applications, having the joint goal to prevent electronics to be contaminated with solvents from the environment. To mitigate the need for time-intensive experimental studies to analyses their long-term performance in terms of solvent uptake and swelling, computational simulations offer a promising path. This work presents a modeling approach where PC-SAFT (Perturbed Chain Statistical Associating Fluid Theory) is combined with the Maxwell-Stefan framework for simulating the solvent uptake and swelling behavior of silicone, polyurethane, and phenolic resins in various mixtures. The simulation-based results are validated via solvent uptake experiments, where the following solvents, water, heptane, isopropanol, methanol, and acetone are investigated. It turned out, that an excellent agreement between experimental solvent uptake data and simulation-based prediction occurred, which supports the strength of coupling PC-SAFT with Maxwell-Stefan framework for enhanced.</div></div>","PeriodicalId":12170,"journal":{"name":"Fluid Phase Equilibria","volume":"594 ","pages":"Article 114393"},"PeriodicalIF":2.8,"publicationDate":"2025-02-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143465086","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":"Zavitsas’ hydration model for electrolytes only stable in the presence of another: NaAl(OH)4 in aqueous NaOH solution","authors":"Jacob G. Reynolds ,&nbsp;Trent R. Graham ,&nbsp;Carolyn I. Pearce","doi":"10.1016/j.fluid.2025.114392","DOIUrl":"10.1016/j.fluid.2025.114392","url":null,"abstract":"<div><div>Many aqueous electrolytes are only stable in the presence of another electrolyte, such as electrolytes that are only soluble in strong acid or base. An example is sodium aluminate [NaAl(OH)₄], which is only stable in aqueous NaOH. This complicates developing thermodynamic parameters because it is difficult to separate the contributions of individual electrolytes in multicomponent solutions to measured bulk thermodynamic properties. The present study develops a method to determine the liquid phase parameters from solubility data for Zavitsas’ Hydration model, a model that incorporates hydration parameters into the activities of dissolved species. This study uses gibbsite [Al(OH)₃] solubility data in aqueous NaOH solution to develop Zavitsas' model parameters for NaAl(OH)₄ simultaneously with the equilibrium constants. A good fit of the solubility data was found, showing that Zavitsas’ model is effective for this system.</div></div>","PeriodicalId":12170,"journal":{"name":"Fluid Phase Equilibria","volume":"595 ","pages":"Article 114392"},"PeriodicalIF":2.8,"publicationDate":"2025-02-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143520429","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}