Fluid Phase Equilibria最新文献

{"title":"Prediction of pharmaceutical solubility in mixed-solvents with a local composition-quantum energy parameter model","authors":"Jia Lin Lee ,&nbsp;Gun Hean Chong ,&nbsp;Masaki Ota ,&nbsp;Haixin Guo ,&nbsp;Richard Lee Smith","doi":"10.1016/j.fluid.2025.114500","DOIUrl":"10.1016/j.fluid.2025.114500","url":null,"abstract":"<div><div>Theoretical approaches for estimating pharmaceutical solubility in solvents can reduce experimental effort for optimizing design of separation and purification steps. In this work, an approach is developed for solvent selection of pharmaceuticals that is based on geometric energy difference (GED), determined from interaction energies via density functional theory and time dependent density functional theory calculations. Interaction energies were optimized through surface charge density predictions at the aug-cc-pvdz/blyp level of theory, with computational efficiency enhanced via machine learning. Comparison between GED and Hansen solubility parameter (HSP) approaches for solvent selection revealed that the GED approach was more selective than the HSP relative energy difference solubility sphere approach. An activity coefficient model was developed to predict pharmaceutical solubility in mixed-solvents based on local composition theory and optimization of quantum energy parameters (LC-QEP model). For 41 pharmaceutical-mixed-solvent systems, the LC-QEP model predicted API solubility to within an average relative deviation logarithm (ARDln) of 0.669, compared with an ARDln of 1.755 for the RST model based on HSP. The LC-QEP model was compared with other molecular-based models for prediction of API solubility. For naproxen- and paracetamol- mixed-solvent systems, average ARDln values for the LC-QEP model (0.117) were lower than those of the PC-SAFT equation of state model (0.369). For the vanillin-water-ethanol system, average ARDln values were lower for the LC-QEP model (0.137) than the COSMO-RS model (ARDln=0.294). For the aspirin-methylcyclohexane-ethanol system, average ARDln values of the PC-SAFT equation of state based on COSMO (0.102) were lower than those of the LC-QEP model (0.153) which may be attributed to weak interactions being over-estimated by the LC-QEP model. The GED approach can be used to reliably select solvents for pharmaceuticals and the LC-QEP model is able to predict API solubilities in mixed-solvent systems with lower deviations than several predictive models.</div></div>","PeriodicalId":12170,"journal":{"name":"Fluid Phase Equilibria","volume":"598 ","pages":"Article 114500"},"PeriodicalIF":2.8,"publicationDate":"2025-06-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144314008","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 investigation of liquid density for n-pentane + n-decane mixtures at temperatures from 283 K to 363 K and pressures up to 100 MPa","authors":"Tao Jia ,&nbsp;Jinpeng Yang ,&nbsp;Jia Yu","doi":"10.1016/j.fluid.2025.114501","DOIUrl":"10.1016/j.fluid.2025.114501","url":null,"abstract":"<div><div>Knowledge of the accurate <em>pρTx</em> behavior of hydrocarbon mixtures at different temperatures and pressures is indispensable for simulating reservoir behavior, optimizing recovery processes, and predicting the thermodynamic properties. The compressed liquid densities of <em>n</em>-pentane(1) + <em>n</em>-decane(2) binary mixtures with mole fraction <em>x</em>₁ = 0.1024, 0.2978, 0.5145, 0.7036, and 0.9113 were measured using a vibrating tube densimeter at temperatures from 283 K to 363 K, and pressures up to 100 MPa. The relative uncertainty for density measurement of <em>n</em>-pentane + <em>n</em>-decane binary mixtures of 0.99 mol fraction purity is 0.1 %. The densities of binary mixtures were correlated with the modified Tait equation, and the absolute average deviations of the experimental and calculated values were 0.005 %, 0.005 %, 0.006 %, 0.008 %, and 0.009 %, respectively. In addition, the isothermal compressibility, the isobaric thermal expansivity, and excess molar volume were calculated from experimental densities.</div></div>","PeriodicalId":12170,"journal":{"name":"Fluid Phase Equilibria","volume":"598 ","pages":"Article 114501"},"PeriodicalIF":2.8,"publicationDate":"2025-06-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144314088","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 and theoretical quantification of phase behaviour for solvents/water/heavy oil systems with the PC-SAFT equation of state","authors":"Yunlong Li ,&nbsp;Yang Lu ,&nbsp;Desheng Huang ,&nbsp;Xiaomeng Dong ,&nbsp;Daoyong Yang","doi":"10.1016/j.fluid.2025.114498","DOIUrl":"10.1016/j.fluid.2025.114498","url":null,"abstract":"<div><div>In this work, a new framework has been proposed to quantify phase behaviour of solvents-water-heavy oil systems based on the perturbed-chain statistical associating fluid theory equation of state (PC-SAFT EOS) and then compared it with the cubic EOSs (e.g., PR EOS). Experimentally, constant composition expansion (CCE) tests were meticulously conducted to measure saturation pressure (<span><math><msub><mi>P</mi><mrow><mi>s</mi><mi>a</mi><mi>t</mi></mrow></msub></math></span>), phase volume, and phase compositions for CO₂/heavy oil, N₂/heavy oil, and dimethyl ether (DME)/heavy oil systems with and without water at pressures up to 20 MPa and temperatures up to 433.2 K. Theoretically, a PC-SAFT EOS framework incorporated temperature-independent binary interaction parameters (BIPs) is employed to reproduce the measured <span><math><msub><mi>P</mi><mrow><mi>s</mi><mi>a</mi><mi>t</mi></mrow></msub></math></span> and other physical properties of the aforementioned systems. Addition of water into each of the aforementioned systems is found to increase its <span><math><msub><mi>P</mi><mrow><mi>s</mi><mi>a</mi><mi>t</mi></mrow></msub></math></span> compared to the systems without water. By characterizing heavy oil as four pseudocomponents, density of the aforementioned systems can be accurately predicted with the root-mean-squared relative error (RMSRE) of 1.84%. Then, the BIPs for each binary pair of the aforementioned systems are obtained by minimizing the deviation between the experimentally measured <span><math><msub><mi>P</mi><mrow><mi>s</mi><mi>a</mi><mi>t</mi></mrow></msub></math></span> and the corresponding calculated values. Compared with the modified PR EOS, the proposed framework shows its superior performance with an RMSRE of 2.93% for the predicted <span><math><msub><mi>P</mi><mrow><mi>s</mi><mi>a</mi><mi>t</mi></mrow></msub></math></span> of the aforementioned systems.</div></div>","PeriodicalId":12170,"journal":{"name":"Fluid Phase Equilibria","volume":"598 ","pages":"Article 114498"},"PeriodicalIF":2.8,"publicationDate":"2025-06-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144513723","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 phase behaviour of carbon dioxide + methylcyclopentane binary system","authors":"Sergiu Sima ,&nbsp;Catinca Secuianu ,&nbsp;Juan Heringer ,&nbsp;Dan Vladimir Nichita","doi":"10.1016/j.fluid.2025.114497","DOIUrl":"10.1016/j.fluid.2025.114497","url":null,"abstract":"<div><div>The vapour – liquid critical curve of the carbon dioxide (CO₂) + methylcyclopentane (MCP) binary system is reported. Isothermal vapour–liquid equilibrium (VLE) data as well as the density of the liquid phase were also measured at five temperatures (323.15–383.15 K) and pressures up to 130 bar using the “<em>AnTVisVarCap</em>” method, as systematised by Dohrn and co-workers. The newly determined isothermal data are compared with the limited literature data available, which are critically reviewed and analysed. It is important to note that, in the three existing studies reporting carbon dioxide solubilities in methylcyclopentane, the reported purities of the components are either unspecified or differ significantly, potentially contributing to discrepancies in the data. Both the new and literature datasets were correlated using the General Equation of State (GEOS), Peng–Robinson (PR), Predictive Peng–Robinson ‘78 (PPR78), and Soave–Redlich–Kwong (SRK) equations of state, employing various modelling strategies. The effect of the critical properties and acentric factors of the pure components on the phase behaviour of the binary system was also examined and found to be negligible. Additionally, comparisons were made with analogous CO₂ binary systems incorporating <em>n</em>-hexane (<em>n</em>H) and cyclohexane (CH) as the second component, representing the corresponding <em>n</em>-alkane and structural isomer of methylcyclopentane, respectively.</div></div>","PeriodicalId":12170,"journal":{"name":"Fluid Phase Equilibria","volume":"598 ","pages":"Article 114497"},"PeriodicalIF":2.8,"publicationDate":"2025-06-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144253770","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":"Artificial neural network-based estimation of interaction parameters between carbon dioxide and organic solvents using the Peng–Robinson equation of state with the van der Waals one-fluid mixing rule and quantum chemical data; Part 2, two-parameter mixing rule","authors":"Hiroaki Matsukawa,&nbsp;Katsuto Otake","doi":"10.1016/j.fluid.2025.114496","DOIUrl":"10.1016/j.fluid.2025.114496","url":null,"abstract":"<div><div>The Peng–Robinson (PR)–van der Waals (vdW) model is a combination of the PR equation of state and the vdW mixing rule. In a previous study, we constructed a model that uses an artificial neural network (ANN) to predict the interaction parameters <em>k_ij</em> in the vdW mixing rule, which is necessary for the wide application of this model. The vdW mixing rule includes a two-parameter mixing rule that combines <em>l_ij</em> with <em>k_ij</em>, and by using this rule, the range of application of the PR-vdW model can be expanded. In this study, an ANN model was constructed to predict <em>k_ij</em> and <em>l_ij</em> between CO₂ and organic solvents. The inputs used were the pure-component parameters and molecular information of the organic solvents, and the molecular information was obtained using the general-purpose quantum chemical calculation software Gaussian. In addition, the ANN was optimized by varying the transfer function, number of neurons, and number of hidden layers. The optimized ANN employed a tanh function as the transfer function for the hidden layers, with two hidden layers containing 40 and 20 neurons. This model could predict <em>k_ij</em> effectively, but problems with predicting <em>l_ij</em> remained. The results of the SHapley Addtive exPlanations analysis of the optimized ANN revealed that <em>k_ij</em> was related to the interactions between different molecules and that <em>l_ij</em> was related to the volume of the mixture. Thus, improving the accuracy of <em>l_ij</em> prediction requires the addition of related parameters.</div></div>","PeriodicalId":12170,"journal":{"name":"Fluid Phase Equilibria","volume":"598 ","pages":"Article 114496"},"PeriodicalIF":2.8,"publicationDate":"2025-06-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144314093","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":"Solid-liquid equilibrium of binary mixtures of triacylglycerols and fatty acids/alcohols","authors":"Sérgio M. Vilas-Boas ,&nbsp;Eduardo S. Esperança ,&nbsp;Fernanda P. Pelaquim ,&nbsp;Natálya I. Bento ,&nbsp;Guilherme J. Maximo ,&nbsp;Eduardo A.C. Batista ,&nbsp;Mariana C. da Costa","doi":"10.1016/j.fluid.2025.114481","DOIUrl":"10.1016/j.fluid.2025.114481","url":null,"abstract":"<div><div>Vegetable oils and fats are complex mixtures primarily composed of large quantities of triacylglycerols (TAGs) and small quantities of other chemicals, such as diacylglycerols, monoacylglycerols, fatty acids, and fatty alcohols. The individual components of these lipidic systems find several applications in lipid-based matrices, particularly in the food, cosmetic, and pharmaceutical industries. Understanding the solid-liquid equilibrium (SLE) data of (TAG)–fatty compound mixtures is essential for designing separation and purification processes to obtain the pure components from the natural complex mixtures.</div><div>In the present work, the solid-liquid phase diagrams of trilaurin and four fatty compounds (1-decanol, 1-dodecanol, capric acid, and lauric acid), as well as trilinolein and four other fatty compounds (1-hexanedecanol, 1-octadecanol, palmitic acid, and stearic acid), were determined using differential scanning calorimetry (DSC). Additionally, polarized optical microscopy was applied to complement the calorimetric studies. The trilaurin-based systems exhibit eutectic-type behavior, with eutectic points at <span><math><msub><mi>x</mi><mrow><mtext>TLA</mtext><mspace></mspace></mrow></msub></math></span>∼ 0.1 (trilaurin + capric acid) and <span><math><msub><mi>x</mi><mrow><mtext>TLA</mtext><mspace></mspace></mrow></msub></math></span>∼ 0.3 (trilaurin + lauric acid), whereas trilaurin + fatty alcohol mixtures showed eutectic transitions close to the composition of pure alcohol. In the case of the trilinolein mixtures, no eutectic transitions were detected, only the melting of the solid phase. To model the <em>liquidus</em> lines, Margules 2-suffix, Margules 3-suffix, and the UNIFAC models were applied and compared against the ideal approach. Among these, the Margules 3-suffix model provided the best fit (RMSD = 0.5 K), followed by the Margules 2-suffix (RMSD = 0.9 K), demonstrating their suitability for describing the SLE behavior of these systems.</div></div>","PeriodicalId":12170,"journal":{"name":"Fluid Phase Equilibria","volume":"598 ","pages":"Article 114481"},"PeriodicalIF":2.8,"publicationDate":"2025-05-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144222491","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":"Solubility of nifedipine in twenty-one mono-solvents at various temperatures","authors":"Sina Pakkhesal ,&nbsp;Nastaran Hashemzadeh ,&nbsp;Abolghasem Jouyban","doi":"10.1016/j.fluid.2025.114480","DOIUrl":"10.1016/j.fluid.2025.114480","url":null,"abstract":"<div><div>This study evaluated the solubility of nifedipine in various mono-solvents at temperatures ranging from 293.2 K to 313.2 K and correlating the data with mathematical models. Tetrahydrofuran exhibited the highest solubility at 313.2 K, while 1-octanol showed the lowest at 293.2 K among investigated solvent systems. Polar aprotic solvents showed enhanced solubility, whereas non-polar solvents demonstrated poor solubility. The generated solubility data was mathematically represented using a number of algorithms. An extended version of a previously proposed model provided the best correlation between solubility and the physicochemical properties of the solvents. The obtained mean percentage deviation of this model was 9.89 % (<em>N</em> = 99). Empirical models based on Hildebrand and Hansen solubility parameters provided more accurate predictions particularly for aromatic and polar aprotic solvents. In conclusion, the extended model effectively predicted nifedipine solubility, highlighting the critical role of solvent selection and temperature in enhancing solubility. These findings provide valuable insights for optimizing pharmaceutical processes and improving drug extraction/purification systems and could be recommended for industrial applications.</div></div>","PeriodicalId":12170,"journal":{"name":"Fluid Phase Equilibria","volume":"598 ","pages":"Article 114480"},"PeriodicalIF":2.8,"publicationDate":"2025-05-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144195444","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":"PC-SAFT-TS-CAF: a revised two state model for pure water and binary aqueous mixtures","authors":"Nefeli Novak,&nbsp;Xiaodong Liang,&nbsp;Georgios M. Kontogeorgis","doi":"10.1016/j.fluid.2025.114475","DOIUrl":"10.1016/j.fluid.2025.114475","url":null,"abstract":"<div><div>Water is one of the most abundant substances on earth, but it is still not entirely understood. &gt;50 of water’s properties show unusual behavior with characteristic extrema, which indicate two distinct regions, where water either behaves like a simple fluid or has anomalous behavior. A possible explanation is the two-state theory of water, that proposes that water forms different clusters, one with high density and one with low density which may even form two distinct phases at low temperatures.</div><div>In a previous work we have derived the framework to incorporate the two-state theory of water in the Statistical-Associating-Fluid-Theory (SAFT), by assuming water is an ideal solution of high-density water molecules (HDW) and low-density water molecules (LDW) which are in chemical equilibrium, thus re-formulating the association term. We have incorporated the new association term in the context of the Perturbed Chain – SAFT (PC-SAFT), arriving to a two-state SAFT Equation of State, PC-SAFT-Two-State (PC-SAFT-TS).</div><div>In this work, we are building upon our previous work and revising the PC-SAFT-TS, by assuming the equilibrium constant between HDW and LDW is only temperature dependent and by fitting specific cross-association parameters between HDW and LDW. The new model, PC-SAFT-TS-cross-association-fitted (CAF) can predict the characteristic extrema of water where water shows anomalous behavior and is superior to the original PC-SAFT. Binary aqueous mixtures are studied with this new framework (water-hydrocarbons and water-alcohols) and PC-SAFT-TS-CAF manages to a) capture the solubility minimum of hydrocarbons in water in a straightforward manner and b) improve water-alcohol vapor-liquid and liquid-liquid equilibria at the temperature range where water behaves as an anomalous liquid.</div></div>","PeriodicalId":12170,"journal":{"name":"Fluid Phase Equilibria","volume":"598 ","pages":"Article 114475"},"PeriodicalIF":2.8,"publicationDate":"2025-05-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144291444","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":"Modeling CO₂ solubility in deep eutectic solvents using the saft-vr mie and pc-saft equations of state","authors":"Cleiton S. Beraldo ,&nbsp;Luis A. Follegatti-Romero ,&nbsp;Georgios M. Kontogeorgis ,&nbsp;Xiaodong Liang","doi":"10.1016/j.fluid.2025.114479","DOIUrl":"10.1016/j.fluid.2025.114479","url":null,"abstract":"<div><div>This study presents the first comparison of SAFT-VR Mie and PC-SAFT in modeling CO₂ solubility in Deep Eutectic Solvents (DESs). Experimental density data was used to adjust pure-component parameters (<em>m, σ</em>, and <em>ε</em>) for DESs in the SAFT models, whereas the unlike-segment interaction energy between CO₂ and the DES was either calculated with combining rules or optimized to reproduce experimental solubility data. A simplified Hudson-McCoubrey combining rule (ionization potentials assumed equal), applied for the first time to CO₂–DES systems, was compared with the conventional Lorentz-Berthelot rule. Four hydrophilic and six hydrophobic DESs were modeled as pseudo-pure components, either as non-associating or associating species, following 2B or 4C association schemes in both equations of state. It was found that the Lorentz-Berthelot rule is unsuitable for CO₂–DES phase equilibrium modeling, particularly for hydrophobic DESs, while the Hudson-McCoubrey rule provided excellent agreement with experimental data for both SAFT-VR Mie and PC-SAFT, performing comparably to models with unlike-segment interaction energy obtained empirically. The 2B and 4C association schemes produced accurate solubility predictions and demonstrated slightly superior performance compared to the inert approach, particularly in the case of hydrophobic DESs. Additionally, CO₂ was modeled as either a neutral component or with 2B cross-association with DES, showing no significant difference in results. Finally, Helmholtz energy contributions to the residual pressure of pure hydrophobic DESs were analyzed, revealing that while association effects were minor, they positively influenced CO₂ solubility predictions.</div></div>","PeriodicalId":12170,"journal":{"name":"Fluid Phase Equilibria","volume":"598 ","pages":"Article 114479"},"PeriodicalIF":2.8,"publicationDate":"2025-05-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144147770","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 the system Isopropanol+Water+Isopropyl Myristate+Myristic acid","authors":"Hernán D. Muñoz ,&nbsp;Nicolás Peña ,&nbsp;María F. Gutiérrez ,&nbsp;Jens-Uwe Repke ,&nbsp;Alvaro Orjuela","doi":"10.1016/j.fluid.2025.114473","DOIUrl":"10.1016/j.fluid.2025.114473","url":null,"abstract":"<div><div>Isopropyl myristate (IMA) is a fatty ester widely used in cosmetic applications, and it is mainly produced by esterification of myristic acid (MA) and isopropanol (IPA), with water (W) as byproduct. Due to chemical equilibrium limitations, various process intensification approaches have been proposed to improve its production; however, they still involve significant uncertainties as they are based on theoretically predicted phase equilibria due to a lack of experimental-based models. Then, the presented study aimed to experimentally characterize the phase equilibrium behavior of mixtures containing IPA, W, IMA, and MA. Vapor-Liquid Equilibrium (VLE) experiments were conducted under isothermal conditions for the binary systems IMA+IPA and MA+IPA within the range of 55–80 °C. Also, Liquid-Liquid Equilibrium (LLE) data for the ternary systems IPA+<em>W</em>+IMA, IPA+<em>W</em>+MA, and <em>W</em>+IMA+MA were measured at temperatures ranging from 60 to 80 °C. Additionally, Solid-Liquid Equilibrium (SLE) data for mixtures of IMA+MA were obtained at temperature in-between 8 and 50 °C, and pure thermal properties of IMA and MA were characterized via Differential Scanning Calorimetry (DSC) and Thermogravimetric analysis (TGA). Using the collected VLE, LLE and SLE experimental data, binary interaction parameters for NRTL model were fitted through optimization. Conflicting requirements in VLE and LLE data were addressed through Pareto front analysis, yielding two new parameters sets: one for predominant VLE description and the other for more accurate LLE representation. These sets of parameters would be suitable for the conceptual design and simulation of sequential and/or simultaneous reaction-separation processes to produce IMA via esterification.</div></div>","PeriodicalId":12170,"journal":{"name":"Fluid Phase Equilibria","volume":"598 ","pages":"Article 114473"},"PeriodicalIF":2.8,"publicationDate":"2025-05-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144167085","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}