Fluid Phase Equilibria最新文献

{"title":"pρT experimental data of 1-methoxypropan-2-ol and 2-(2-hexoxyethoxy) ethanol at temperatures from (293.15 to 473.15) K and pressures up to 40 MPa: modified Tait and PC-SAFT modeling","authors":"Masoume Najafi,&nbsp;Zohre Mokhtari,&nbsp;Hosseinali Zarei","doi":"10.1016/j.fluid.2025.114577","DOIUrl":"10.1016/j.fluid.2025.114577","url":null,"abstract":"<div><div><em>pρT</em> experimental data of pure 1-methoxypropan-2-ol and 2-(2-hexoxyethoxy) ethanol were measured at twelve different temperatures ranging from (293.15 - 473.15) K and at pressures up to 40 MPa. The experimental measurements were conducted using a high-pressure vibrating tube densimeter, with a combined expanded density uncertainty of 1<span><math><mrow><mtext>kg</mtext><mo>·</mo><msup><mrow><mi>m</mi></mrow><mrow><mo>−</mo><mn>3</mn></mrow></msup></mrow></math></span>. Furthermore, the densities and speed of sounds of these solvents were measured at seven isotherms, <em>T</em> = (293.15 - 343.15) K, under ambient pressure (81.5 kPa), using an Anton Paar DSA 5000. The obtained <em>pρT</em> data obtained were effectively correlated using a modified Tait equation. This correlation allowed for derivation of thermal expansion coefficient (<span><math><msub><mi>α</mi><mi>p</mi></msub></math></span>) and isothermal compressibility (<span><math><msub><mi>κ</mi><mi>T</mi></msub></math></span>) across the same temperature and pressure ranges. In addition, the PC-SAFT equation of state (EOS) was employed to further correlate the liquid <em>pρT</em> experimental data. Using the parameters of the PC-SAFT EOS, several thermodynamic properties were estimated, including the thermal expansion coefficient (<span><math><msub><mi>α</mi><mi>p</mi></msub></math></span>), isothermal compressibility (<span><math><msub><mi>κ</mi><mi>T</mi></msub></math></span>), isobaric heat capacity (<span><math><msub><mi>C</mi><mi>p</mi></msub></math></span>), and speed of sound (<span><math><mi>u</mi></math></span>).</div></div>","PeriodicalId":12170,"journal":{"name":"Fluid Phase Equilibria","volume":"601 ","pages":"Article 114577"},"PeriodicalIF":2.7,"publicationDate":"2026-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145046869","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 measurement and thermodynamic modeling for the methane + methanol binary system: volumetric behavior and Joule-Thomson coefficient modeling","authors":"Moacir Frutuoso Leal da Costa,&nbsp;Lucas Henrique Gomes de Medeiros,&nbsp;Davi Cezar do Nascimento,&nbsp;Vinicius de Oliveira Souza,&nbsp;Filipe Xavier Feitosa,&nbsp;Hosiberto Batista de Sant’Ana","doi":"10.1016/j.fluid.2025.114600","DOIUrl":"10.1016/j.fluid.2025.114600","url":null,"abstract":"<div><div>To address the critical role of the Joule-Thomson (JT) effect in flow assurance for the oil and gas industry, this work presents experimental density data for methane + methanol mixtures at temperatures ranging from 313.15 K to 413.15 K and pressures up to 100 MPa. Using this data, derivative properties such as isothermal compressibility, isobaric expansivity, and Joule-Thomson coefficient were calculated via a correlative Tammann-Tait Eq. and compared against predictions using the PC-SAFT Eq. of state. The results showed that <span><math><msub><mi>μ</mi><mrow><mi>J</mi><mi>T</mi></mrow></msub></math></span> was negative under these conditions, indicating a warming effect upon expansion. The use of the PC-SAFT Eq. was satisfactory, given the system’s complexity, for density data and for properties that did not rely on the isobaric heat capacity. Additionally, a new binary interaction parameter for the methane/methanol pair was obtained and evaluated using the PC-SAFT Eq. of state.</div></div>","PeriodicalId":12170,"journal":{"name":"Fluid Phase Equilibria","volume":"601 ","pages":"Article 114600"},"PeriodicalIF":2.7,"publicationDate":"2026-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145266719","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":"Study on isobaric specific heat capacity of ethyl octanoate under high pressure across 313-453 K","authors":"Shaohua Lv ,&nbsp;Bo Wang ,&nbsp;Yun Hao ,&nbsp;Jialun Liu ,&nbsp;Yali Su","doi":"10.1016/j.fluid.2025.114592","DOIUrl":"10.1016/j.fluid.2025.114592","url":null,"abstract":"<div><div>This study experimentally determined the isobaric specific heat capacity of ethyl octanoate using flow calorimetry across 313.15 to 453.15 K at pressures up to 10 MPa, with measurement uncertainty of 0.095. Deviations from literature data were within 0.43 % at 0.1 MPa and 0.42 % under elevated pressures. By integrating literature data, a computational equation for ethyl octanoate was regressed, exhibiting deviations ≤0.42 %. Utilizing the differential relationship <span><math><mrow><msub><mrow><mo>(</mo><mrow><mrow><mi>∂</mi><msub><mi>c</mi><mi>p</mi></msub></mrow><mo>/</mo><mrow><mi>∂</mi><mi>p</mi></mrow></mrow><mo>)</mo></mrow><mi>T</mi></msub><mo>=</mo><mo>−</mo><mi>T</mi><msub><mrow><mo>(</mo><mrow><mrow><msup><mrow><mi>∂</mi></mrow><mn>2</mn></msup><mi>v</mi></mrow><mo>/</mo><mrow><mi>∂</mi><msup><mrow><mi>T</mi></mrow><mn>2</mn></msup></mrow></mrow><mo>)</mo></mrow><mi>p</mi></msub></mrow></math></span>, a predictive model for isobaric specific heat capacity was established. This model extends the prediction of heat capacity to 100 MPa, achieving an average absolute deviation (AAD) of 0.28 % within the experimental range, demonstrating satisfactory accuracy.</div></div>","PeriodicalId":12170,"journal":{"name":"Fluid Phase Equilibria","volume":"601 ","pages":"Article 114592"},"PeriodicalIF":2.7,"publicationDate":"2026-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145106849","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":"Bubble point pressures of mixtures containing dimethyl ether or propane, chloroform, and ethanol: Experimental data and modelling","authors":"Tomoya Tsuji ,&nbsp;Daigo Yokoi ,&nbsp;Hiroaki Matsukawa ,&nbsp;Taka-aki Hoshina ,&nbsp;Hiroyuki Matsuda ,&nbsp;Katsumi Tochigi","doi":"10.1016/j.fluid.2025.114601","DOIUrl":"10.1016/j.fluid.2025.114601","url":null,"abstract":"<div><div>Chloroform - alcohol mixtures are used as extraction solvents for lipids. In this study, a novel highly volatile solvent was proposed based on pressurizing a chloroform–alcohol mixture using either dimethyl ether or propane. A static apparatus was used to measure the bubble point pressures of three binaries: dimethyl ether–chloroform and dimethyl ether–ethanol at (283.15–313.15) K and propane – chloroform at 313.15 K. Equimolar chloroform–ethanol mixtures were used to measure the bubble point pressures of two ternary systems at 313.15 K: dimethyl ether–chloroform–ethanol and propane–chloroform–ethanol. The data for the aforementioned binaries and the other constituent binaries of the ternaries, propane–ethanol at (293.15–313.2) K and chloroform–ethanol at (308–328) K, were correlated with four activity coefficient models: Wilson, T-K-Wilson, NRTL and UNIQUAC. The best reproducibility among the four models was obtained for the NRTL equation. The experimental ternary data were compared with NRTL predictions obtained using only binary parameters. The average values of the absolute relative deviations for the pressure were 5.37 % for dimethyl ether – chloroform – ethanol and 3.09 % for propane – chloroform – ethanol. The predicted VLE diagram was used to estimate the mole fractions of dimethyl ether or propane needed to pressurize an equimolar liquid mixture of chloroform–ethanol such that rapid vaporization would occur upon exposure to atmospheric pressure.</div></div>","PeriodicalId":12170,"journal":{"name":"Fluid Phase Equilibria","volume":"601 ","pages":"Article 114601"},"PeriodicalIF":2.7,"publicationDate":"2026-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145321416","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 “Enhancing swelling kinetics of pNIPAM lyogels: The role of crosslinking, copolymerization, and solvent” [Fluid Phase Equilibria 597 (2025) 114462]","authors":"Kathrin Marina Eckert ,&nbsp;Jelisa Bonsen ,&nbsp;Anja Hajnal ,&nbsp;Johannes Gmeiner ,&nbsp;Jonah Hasse ,&nbsp;Muhammad Adrian ,&nbsp;Julian Karsten ,&nbsp;Patrick A. Kißling ,&nbsp;Alexander Penn ,&nbsp;Bodo Fiedler ,&nbsp;Gerrit A. Luinstra ,&nbsp;Irina Smirnova","doi":"10.1016/j.fluid.2025.114593","DOIUrl":"10.1016/j.fluid.2025.114593","url":null,"abstract":"","PeriodicalId":12170,"journal":{"name":"Fluid Phase Equilibria","volume":"601 ","pages":"Article 114593"},"PeriodicalIF":2.7,"publicationDate":"2026-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145525527","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":"UNIFAC parametrization for solid-liquid equilibrium of systems containing choline chloride","authors":"Paula V.de A. Pontes,&nbsp;Ericsem Pereira,&nbsp;Guilherme J. Maximo,&nbsp;Eduardo A.C. Batista","doi":"10.1016/j.fluid.2025.114591","DOIUrl":"10.1016/j.fluid.2025.114591","url":null,"abstract":"<div><div>Choline chloride has been extensively used in literature for the formulation of eutectic solvents for the extraction of biocompounds from different raw materials. The formulation of eutectic solvents should be performed through the evaluation of the Solid-Liquid Equilibrium (SLE) of the mixture and identification of its eutectic point. In this case, the eutectic point calculation through thermodynamic modeling could improve the design of solvents for extraction processes. The UNIFAC model is a group-contribution based model that could be used in this case. In this context, this study was aimed at the adjustment of new original UNIFAC interaction parameters pairs (a_mnand a_nm) for choline chloride [Ch]Cl (treated in this work as a pseudo-group) and CH₃ (CH, CH₂ and CH₃ subgroups), OH and COOH groups. A databank composed of experimental SLE data from different works in literature were built. The dataset included complete SLE data of 23 mixtures of [Ch]Cl with polyols, polycarboxylic acids, long-chain carboxylic acids (fatty acids) and long chain alcohols (fatty alcohols). Parameters adjusted showed a significant accuracy in describing the SLE profile of the mixtures, especially in the [Ch]Cl rich region, with mean relative deviation varying from 1.32 to 10.79 %. The new UNIFAC enthalpic parameters were also able to predict eutectic temperatures and eutectic compositions of [Ch]Cl mixtures with reasonable accuracy, which is quite interesting considering the design of new eutectic solvents. This study collaborates with the green chemistry literature taking into account the faster screening of new DES and ES composed of choline chloride.</div></div>","PeriodicalId":12170,"journal":{"name":"Fluid Phase Equilibria","volume":"601 ","pages":"Article 114591"},"PeriodicalIF":2.7,"publicationDate":"2026-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145106850","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":"Using the PC-SAFT model to represent the mixing properties of 81 binaries formed by a methyl alkanoate with an alkan-1-ol","authors":"Ariel Hernández ,&nbsp;Juan Ortega ,&nbsp;Mustapha Maarouf ,&nbsp;Manuel Chaar","doi":"10.1016/j.fluid.2025.114590","DOIUrl":"10.1016/j.fluid.2025.114590","url":null,"abstract":"<div><div>PC-SAFT has been used as a fitted and predictive approaches for modeling the excess molar properties of 81 binary mixtures composed of methyl alkanoate and 1-alkanol at atmospheric pressure and 298.15 K; whose experimental and correlation data were obtained from the literature. Furthermore, we have compared the VLE obtained with PC-SAFT for 9 binary mixtures of methyl alkanoate (ethanoate to butanoate) + 1-alkanol (ethanol to 1-butanol) with experimental data published in the literature at 101.32 kPa. The binary interaction parameter, known as <span><math><msub><mrow><mi>k</mi></mrow><mrow><mi>i</mi><mi>j</mi></mrow></msub></math></span>, was adjusted to correct for London dispersion forces, and excess molar volume and excess molar enthalpy data were used for the fitting. From the calculations, we have obtained a good qualitative agreement between PC-SAFT and literature data for most binary mixtures, which present predominant repulsive forces and an endothermic effect in the mixing process. Finally, it was found that PC-SAFT correctly predicts (without using adjustable parameters) the VLE of the 9 binary mixtures analyzed. The best agreement in the representation of the experimental data of excess molar volume was obtained for the group of mixtures of methyl ethanoate + 1-alkanol (18.11%), while in the case of excess molar enthalpy, the best results were obtained for methyl pentadecanoate + 1-alkanol (7.04%). On the other hand, PC-SAFT was able to correctly represent the experimental data of liquid–vapor equilibrium for 9 binary mixtures from a predictive and quantitative perspective and deviations in boiling point and mole fraction in vapor phase of 0.31% and 2.29% were obtained, respectively.</div></div>","PeriodicalId":12170,"journal":{"name":"Fluid Phase Equilibria","volume":"601 ","pages":"Article 114590"},"PeriodicalIF":2.7,"publicationDate":"2026-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145155774","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 MD simulation study on the influence of pressure on sodium crystal melting","authors":"Tingting Ma ,&nbsp;Tongtong Liu ,&nbsp;Yang Li ,&nbsp;Baiheng Jing ,&nbsp;Panrong Wu ,&nbsp;Qinglin Cheng","doi":"10.1016/j.fluid.2025.114598","DOIUrl":"10.1016/j.fluid.2025.114598","url":null,"abstract":"<div><div>The molecular dynamics (MD) method and EAM/FS potential are used to study the influence of pressure (1 kPa ∼ 500 MPa) on the non-equilibrium melting process of alkali metal sodium crystals. The changes in macroscopic physical parameters such as potential energy, volume, and heat capacity (<em>C</em>_p) with pressure are obtained, and the evolutions of atomic clusters during the melting process are analyzed by RDF and PTM methods. The non-equilibrium melting temperature (<em>T'_m</em>) and melting time (Δ<em>t_m</em>) under different pressures are gotten by macroscopic physical parameters analysis. The pressure has a significant impact on the melting behavior of sodium, particularly at pressures below 150 MPa. The <em>T'_m</em> increases with the increase of pressure, ranging from 423 K to 464 K within the pressure range of 1 kPa to 500 MPa, which is consistent with the experimental data. Besides, the Δ<em>t_m</em> first decreases and then increases with increasing pressure, and the shortest melting time is 7.6 ps at 90 MPa. Both RDF analysis and PTM analysis can describe the phase transition process of sodium melting, and also indicate that <em>T'_m</em> increases with increasing pressure. The PTM analysis method can effectively study the transformation of different sodium atom clusters (BCC, HCP, FCC, and Other clusters) during the sodium melting process. It is found that as the temperature increased, some BCC clusters directly transform into Other clusters, while the others first transform into intermediate FCC and HCP clusters, and then into Other clusters. The range of <em>T'_m</em> of sodium is determined to be 425 K ∼ 467 K using PTM analysis method, which is consistent with the results of <em>C</em>_p analysis. There is a good correspondence between the changes in macroscopic physical parameters and the evolution of the atomic clusters during the melting process of sodium crystals. Both of these changes can reveal the melting process of sodium. The thermodynamic parameters related to sodium melting obtained through the MD simulations can provide theoretical support for the applications and simulations of solid-liquid phase transition of sodium under relatively low-pressure conditions.</div></div>","PeriodicalId":12170,"journal":{"name":"Fluid Phase Equilibria","volume":"601 ","pages":"Article 114598"},"PeriodicalIF":2.7,"publicationDate":"2026-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145217172","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":"Data-driven extended corresponding state approach for residual property prediction of hydrofluoroolefins","authors":"Gang Wang,&nbsp;Peng Hu","doi":"10.1016/j.fluid.2025.114599","DOIUrl":"10.1016/j.fluid.2025.114599","url":null,"abstract":"<div><div>Hydrofluoroolefins are considered the most promising next-generation refrigerants due to their extremely low global warming potential values, which can effectively mitigate the global warming effect. However, the lack of reliable thermodynamic data hinders the discovery and application of newer and superior hydrofluoroolefin refrigerants. In this work, integrating the strengths of theoretical method and data-driven method, we proposed a neural network extended corresponding state model to predict the residual thermodynamic properties of hydrofluoroolefin refrigerants. The innovation is that the fluids are characterized through their microscopic molecular structures by the inclusion of graph neural network module and the specialized design of model architecture to enhance its generalization ability. The proposed model is trained using the highly accurate data of available known fluids, and evaluated via the leave-one-out cross-validation method. Compared to conventional extended corresponding state models or cubic equation of state, the proposed model shows significantly improved accuracy for density and energy properties in liquid and supercritical regions, with average absolute deviation of 1.49 % (liquid) and 2.42 % (supercritical) for density, 3.37 % and 2.50 % for residual entropy, 1.85 % and 1.34 % for residual enthalpy. These results demonstrate the effectiveness of embedding physics knowledge into the machine learning model. The proposed neural network extended corresponding state model is expected to significantly accelerate the discovery of novel hydrofluoroolefin refrigerants.</div></div>","PeriodicalId":12170,"journal":{"name":"Fluid Phase Equilibria","volume":"601 ","pages":"Article 114599"},"PeriodicalIF":2.7,"publicationDate":"2026-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145217168","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 “Exploring pNIPAM lyogels: Experimental study on swelling equilibria in various organic solvents and mixtures, supported by COSMO-RS analysis” [Fluid Phase Equilibria 586 (2024) 114182]","authors":"Kathrin Marina Eckert ,&nbsp;Simon Müller ,&nbsp;Gerrit A. Luinstra ,&nbsp;Irina Smirnova","doi":"10.1016/j.fluid.2025.114594","DOIUrl":"10.1016/j.fluid.2025.114594","url":null,"abstract":"","PeriodicalId":12170,"journal":{"name":"Fluid Phase Equilibria","volume":"601 ","pages":"Article 114594"},"PeriodicalIF":2.7,"publicationDate":"2026-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145525526","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}