Fluid Phase Equilibria最新文献_第6页

Solvent-driven polymorphic transformation and dissolution thermodynamics study of Iguratimod Iguratimod溶剂驱动的多晶转变及溶解热力学研究

IF 2.7 3区工程技术

Fluid Phase Equilibria Pub Date : 2026-03-01 Epub Date: 2025-11-06 DOI: 10.1016/j.fluid.2025.114615

Qing Yang, Shuai Peng, Yueting Zhu, Ke Chen, Jianfang Liu

{"title":"Solvent-driven polymorphic transformation and dissolution thermodynamics study of Iguratimod","authors":"Qing Yang, Shuai Peng, Yueting Zhu, Ke Chen, Jianfang Liu","doi":"10.1016/j.fluid.2025.114615","DOIUrl":"10.1016/j.fluid.2025.114615","url":null,"abstract":"<div><div>The dissolution behavior of drugs is critical for understanding dissolution mechanisms and optimizing pharmaceutical formulations. This study investigated the solubility of the anti-rheumatic drug Iguratimod (IGU) in 12 organic solvents between 283.15 and 323.15 K at 101.3 kPa. Notably, solvent-induced polymorphic transformation yielded two distinct crystal forms: α and β. The Apelblat, λh, Yaws, NRTL, and Wilson models were employed to correlate the solubility data, with the Apelblat equation providing the most accurate prediction. Thermodynamic analysis shows that the dissolution of both polymorphs is endothermic and enthalpy-driven. Correlation analysis and Hirshfeld surface analysis indicate that the stability and solubility of crystal form α are mainly influenced by solvent polarity and hydrogen bond acidity. The crystal structure may be stabilized through an intrinsic hydrogen bonding network, and solubility is achieved in solvents that exhibit high polarity and low hydrogen bonding self-association tendency. The formation and solubility of crystal form β are determined by its unique crystal stacking mode, the formation of crystal structure is determined by the steric hindrance and weak hydrogen bonding donor ability of the solvent through dynamic pathway selection, and its solubility is mainly guided by the thermodynamic equilibrium between the lower lattice energy (H<img>H and H<img>O interactions) of the crystal itself and the high polarity solvation ability of the solvent. This work provides fundamental insights into solvent-induced polymorphic transformation, offering a theoretical basis for rational polymorph control and solvent selection in pharmaceutical processing.</div></div>","PeriodicalId":12170,"journal":{"name":"Fluid Phase Equilibria","volume":"602 ","pages":"Article 114615"},"PeriodicalIF":2.7,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145569059","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

Water/polyethylene glycol/sodium citrate: from the aqueous two-phase system to the complete phase diagram 水/聚乙二醇/柠檬酸钠：从水两相体系到完整的相图

IF 2.7 3区工程技术

Fluid Phase Equilibria Pub Date : 2026-03-01 Epub Date: 2025-11-01 DOI: 10.1016/j.fluid.2025.114612

René Gómez-Pineda , Ana Soto , Oscar Rodríguez , María del Mar Olaya , Antonio Marcilla

{"title":"Water/polyethylene glycol/sodium citrate: from the aqueous two-phase system to the complete phase diagram","authors":"René Gómez-Pineda , Ana Soto , Oscar Rodríguez , María del Mar Olaya , Antonio Marcilla","doi":"10.1016/j.fluid.2025.114612","DOIUrl":"10.1016/j.fluid.2025.114612","url":null,"abstract":"<div><div>Polyethylene glycol (PEG) 6000, 10,000, or 20,000/sodium citrate Aqueous Two-Phase Systems (ATPS) were characterized at 283.2, 298.2, and 313.2 K. The compositions of the equilibrium phases were determined using an analysis procedure based on density and refractive index measurements. The complete liquid-liquid equilibrium region was obtained up to the point of solid phase precipitation, and the binodal curve was constructed from the endpoints of the experimental tie-lines. The effects of both temperature and polymer molecular weight were analyzed. Furthermore, the entire phase diagram was established using the analysis procedure based on physical property measurements, enabling experimental determination of all singular points that define the solid-liquid, solid-liquid-liquid, and solid-solid-liquid regions. Data correlation for all equilibrium compositions was carried out individually at 283.2 K, where the solid salt was present as a pentahydrate, and simultaneously at 298.2 and 313.2 K, where the salt was dihydrated, using the classical NRTL equation. The model successfully correlated all phase diagrams with standard deviations between experimental and correlated data below 1.6 wt% in all cases.</div></div>","PeriodicalId":12170,"journal":{"name":"Fluid Phase Equilibria","volume":"602 ","pages":"Article 114612"},"PeriodicalIF":2.7,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145464117","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

Phase equilibria and excess enthalpy for tetrahydrofuran + 2-methylpyrazine, tetrahydrofuran + 2-methylpyridine and 2-methylpyridine + 2-methylpyrazine: Experimental measurement and predictive modeling 四氢呋喃+ 2-甲基吡嗪，四氢呋喃+ 2-甲基吡啶和2-甲基吡啶+ 2-甲基吡嗪的相平衡和过量焓：实验测量和预测建模

IF 2.7 3区工程技术

Fluid Phase Equilibria Pub Date : 2026-03-01 Epub Date: 2025-10-21 DOI: 10.1016/j.fluid.2025.114609

Ehsan Asadi, Agung Ari Wibowo, Muhammad Ossama, Petri Uusi-Kyyny, Juha-Pekka Pokki, Ville Alopaeus

{"title":"Phase equilibria and excess enthalpy for tetrahydrofuran + 2-methylpyrazine, tetrahydrofuran + 2-methylpyridine and 2-methylpyridine + 2-methylpyrazine: Experimental measurement and predictive modeling","authors":"Ehsan Asadi, Agung Ari Wibowo, Muhammad Ossama, Petri Uusi-Kyyny, Juha-Pekka Pokki, Ville Alopaeus","doi":"10.1016/j.fluid.2025.114609","DOIUrl":"10.1016/j.fluid.2025.114609","url":null,"abstract":"<div><div>Knowledge about the vapor–liquid equilibrium (VLE) behavior of systems containing 2-methylpyridine or 2-methylpyrazine is limited in the literature, despite their industrial importance. In this study, consistent VLE data for mixtures of tetrahydrofuran + 2-methylpyrazine and 2-methylpyridine + 2-methylpyrazine at 50 and 75 kPa, as well as the system of tetrahydrofuran + 2-methylpyridine at 50, 75, and 101 kPa are presented. The excess molar enthalpy (<em>H<sup>E</sup></em>) of these binaries has been measured using an isothermal flow calorimeter at 298.15 K and 101 kPa. The vapor pressure data of the pure components were measured and correlated over the temperature range between 294 and 405 K. The measured VLE and <em>H<sup>E</sup></em> data were successfully correlated with NRTL, UNIQUAC, and Wilson activity coefficient models. In addition, the acquired VLE and <em>H<sup>E</sup></em> were compared with those predicted by COSMO-RS and different predictive group contribution (GC) based models, including the original UNIFAC, UNIFAC-Dortmund, Volume Translated Peng-Robinson (VTPR) and Predictive Soave–Redlich–Kwong (PSRK). A satisfactory agreement was observed between the calculated results and experimental VLE data for all predictive methods; however, these models exhibited lower accuracy in predicting <em>H<sup>E</sup></em> compared to VLE. Attained phase equilibria were checked for thermodynamic consistency using Wisniak’s l-W and Van Ness methods. All binaries exhibit nearly ideal behavior.</div></div>","PeriodicalId":12170,"journal":{"name":"Fluid Phase Equilibria","volume":"602 ","pages":"Article 114609"},"PeriodicalIF":2.7,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145361827","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 liquid-liquid equilibria and aggregate formation in aqueous surfactant solutions 模拟水表面活性剂溶液中的液-液平衡和聚集形成

IF 2.7 3区工程技术

Fluid Phase Equilibria Pub Date : 2026-03-01 Epub Date: 2025-10-21 DOI: 10.1016/j.fluid.2025.114608

Milan Völkel , Gabriele Sadowski

{"title":"Modeling liquid-liquid equilibria and aggregate formation in aqueous surfactant solutions","authors":"Milan Völkel , Gabriele Sadowski","doi":"10.1016/j.fluid.2025.114608","DOIUrl":"10.1016/j.fluid.2025.114608","url":null,"abstract":"<div><div>Surfactants exhibit amphiphilic properties that make them particularly interesting for diverse applications in oil recovery, pharmaceutical development and membrane science. Above a critical micelle concentration (CMC), surfactants form aggregates, which is a key feature that allows for the solubilization of hydrophobic molecules in aqueous solutions. This study introduces a novel framework that integrates PC-SAFT into an Aggregate Formation Model (AFM) to describe and predict aggregation phenomena and liquid-liquid equilibria (LLE) in both diluted and concentrated aqueous surfactant solutions. We simultaneously consider the equilibrium between surfactant monomers and their aggregates on the one hand and the equilibrium between two coexisting aqueous micellar phases on the other hand. Unlike most previous models which are limited to diluted concentrations, our approach explicitly also accounts for both aggregate-aggregate interactions and aggregate-solvent interactions. This is achieved by treating surfactant aggregates as distinct species differing from their corresponding monomers. For that purpose, we employed a polymer-like representation of surfactant aggregates allowing for their characterization by aggregate repeat units. This methodology was successfully validated across 12 surfactants from the polyoxyethylene alkyl ether (C<sub>i</sub>E<sub>j</sub>) class. Our approach provides almost quantitative modeling results of CMCs, LLE curves, as well as average aggregation numbers in the two coexisting phases.</div></div>","PeriodicalId":12170,"journal":{"name":"Fluid Phase Equilibria","volume":"602 ","pages":"Article 114608"},"PeriodicalIF":2.7,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145569110","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

Surface-tension modeling of pure fluids using the gradient theory coupled with a cubic EoS 用梯度理论和三次方程耦合的纯流体表面张力模型

IF 2.7 3区工程技术

Fluid Phase Equilibria Pub Date : 2026-03-01 Epub Date: 2025-11-05 DOI: 10.1016/j.fluid.2025.114616

Ricardo Macías-Salinas , María Antonieta Zúñiga-Hinojosa , Obed Andrés Solis-González

{"title":"Surface-tension modeling of pure fluids using the gradient theory coupled with a cubic EoS","authors":"Ricardo Macías-Salinas , María Antonieta Zúñiga-Hinojosa , Obed Andrés Solis-González","doi":"10.1016/j.fluid.2025.114616","DOIUrl":"10.1016/j.fluid.2025.114616","url":null,"abstract":"<div><div>The well-known Gradient Theory of Fluid Interfaces (GTFI) was coupled with a simple cubic equation of state (CEoS) to accurately calculate the surface tension of non-polar, polar, and associating fluids over a wide temperature range, from the triple point to the critical region. For most of the pure fluids studied, a remarkably accurate representation of reference surface tensions was obtained near their critical points, even though the homogeneous fluid portion of the GTFI was modeled using a simple CEoS, which typically fails to accurately describe fluid phase behavior near the critical point. To mitigate this limitation of the CEoS within the GTFI framework, a new scaling function for the influence parameter of the inhomogeneous fluid was introduced. The proposed expression for the influence parameter proved highly satisfactory, particularly near the critical point, when combined with the Soave-Redlich-Kwong (SRK) or Peng-Robinson (PR) CEoS in representing the reference surface tensions of various pure fluids, including normal paraffins, aromatics, CO<sub>2</sub>, SF<sub>6</sub>, alcohols, water, acetone, and others, thus yielding overall values of average absolute relative deviations of 1.67 % using the GTFI-SRK approach, and 1.78 % using the GTFI-PR approach.</div></div>","PeriodicalId":12170,"journal":{"name":"Fluid Phase Equilibria","volume":"602 ","pages":"Article 114616"},"PeriodicalIF":2.7,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145517716","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

Phase behavior analysis of multi-component hydrocarbon in shale reservoir multi-scale pore systems using a modified Gibbs ensemble Monte Carlo molecular simulation 基于改进Gibbs系综蒙特卡罗分子模拟的页岩储层多尺度孔隙体系多组分烃相行为分析

IF 2.7 3区工程技术

Fluid Phase Equilibria Pub Date : 2026-03-01 Epub Date: 2025-10-27 DOI: 10.1016/j.fluid.2025.114610

Ran Bi , Zhengdong Lei , Mingqiang Hao , Yong Qin , Fangxuan Chen , Yuewei Pan , Gang Li

{"title":"Phase behavior analysis of multi-component hydrocarbon in shale reservoir multi-scale pore systems using a modified Gibbs ensemble Monte Carlo molecular simulation","authors":"Ran Bi , Zhengdong Lei , Mingqiang Hao , Yong Qin , Fangxuan Chen , Yuewei Pan , Gang Li","doi":"10.1016/j.fluid.2025.114610","DOIUrl":"10.1016/j.fluid.2025.114610","url":null,"abstract":"<div><div>Shale resources have been crucial in the production of oil and gas. Over the past few years, the extraction of tight oil and gas has emerged as a major energy source. Shale reservoirs are complex, and understanding hydrocarbon phase behavior is essential for reserve estimation, reservoir simulation, production forecasting, and enhanced oil recovery. In this work, we build a multi-scale system using molecular simulation incorporating nano-scale pores with macro-scale pores to investigate the confinement effect on the phase behavior of reservoir fluids in shale rocks. Comparing with traditional single-scale models, the multi-scale model better mimics the feature (macropores + nanopores) of shale rocks. We simulate the constant composition expansion (CCE) experiment for multi-component hydrocarbon mixtures using the Gibbs ensemble Monte Carlo at imposed pressures (NPT-GEMC) technique to quantify the confinement effect on the saturation pressure and composition alterations of fluids in confined and bulk regions of the multi-scale systems. Our results indicate that due to adsorption in nanopores, there is a notable difference between the compositions of fluids in the bulk region and those in the confined region of the system. For the bubble-point pressure calculations of a methane-ethane binary mixture fluid, the first bubble in the bulk region appears at a higher pressure comparing to the bubble-point pressure of the same initial reservoir fluid in a conventional reservoir. The bubble-point pressure of the methane-ethane mixture increased by 5.8–12.4 % depending on confined volume fraction. For the dew-point pressure calculation of an Eagle Ford gas condensate reservoir fluid, there may exist a reservoir fluid type shift, which can lead to a disappearance of the saturation pressure due to progressive shrinkage of the two-phase envelope.</div></div>","PeriodicalId":12170,"journal":{"name":"Fluid Phase Equilibria","volume":"602 ","pages":"Article 114610"},"PeriodicalIF":2.7,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145414863","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

A guideline on determining Langmuir constants in van der Waals-Platteeuw model for gas hydrate equilibrium calculations 天然气水合物平衡计算中范德华-普拉提模型中Langmuir常数的确定指南

IF 2.7 3区工程技术

Fluid Phase Equilibria Pub Date : 2026-03-01 Epub Date: 2025-10-06 DOI: 10.1016/j.fluid.2025.114603

Xin Chen , Benbiao Li

{"title":"A guideline on determining Langmuir constants in van der Waals-Platteeuw model for gas hydrate equilibrium calculations","authors":"Xin Chen , Benbiao Li","doi":"10.1016/j.fluid.2025.114603","DOIUrl":"10.1016/j.fluid.2025.114603","url":null,"abstract":"<div><div>The van der Waals-Platteeuw (vdW-P) model employs the Langmuir constants to distinguish the ability of guest gases for forming hydrates. The selections of the equations of states (EOSs) and Kihara potential theories play critical roles in the determinations of Langmuir constants. Hence, this study would combine the Soave-Redlich-Kwong (S-R-K), Peng-Robinson (P-R) and perturbed-chain statistical associating fluid theory (PC-SAFT) EOSs with the single-shell, triple-shell and multi-layered potential theories, respectively, and investigate their effects on the vdW-P model parameter optimizations and hydrate equilibrium calculations. Based on the results for reproducing the gas-mixture and pure-gas hydrate equilibria, the P-R EOS and single-shell potential theory are more recommended to be used in the vdW-P model. Besides, the sensitive analyses revealed that the wrong combinations of vdW-P model parameters with incompatible EOSs and Kihara potential theories led to high calculation errors or even non-convergence issues for predicting hydrate equilibria. Finally, a series of simplified correlations for calculating Langmuir constants have been updated. It is hoped that this study works as a guideline on the proper usage of vdW-P model and the precise predictions of the gas hydrate equilibria.</div></div>","PeriodicalId":12170,"journal":{"name":"Fluid Phase Equilibria","volume":"602 ","pages":"Article 114603"},"PeriodicalIF":2.7,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145361802","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

A new vapor pressure equation with accurate extrapolation capabilities 一个具有精确外推能力的新蒸汽压方程

IF 2.7 3区工程技术

Fluid Phase Equilibria Pub Date : 2026-02-01 Epub Date: 2025-08-29 DOI: 10.1016/j.fluid.2025.114576

Kang Qing , Erqi Wang , Qiang Song , Zhen Yang , Yuanyuan Duan

{"title":"A new vapor pressure equation with accurate extrapolation capabilities","authors":"Kang Qing , Erqi Wang , Qiang Song , Zhen Yang , Yuanyuan Duan","doi":"10.1016/j.fluid.2025.114576","DOIUrl":"10.1016/j.fluid.2025.114576","url":null,"abstract":"<div><div>The vapor pressure equation is an effective tool for describing the pressure-temperature relationship along the liquid-vapor coexistence curve. However, most existing equations are merely used to correlate experimental data, but lack reliability when extrapolating beyond the experimental temperature range. Based on the thermodynamic characteristics of vapor pressure, this study summarizes the mathematical constraints of vapor pressure equation, and proposes a new, accurate and reliable vapor pressure equation with four fitting parameters for the correlation and extrapolation of experimental data. The new equation is compared with the Park equation and Wagner equation in terms of correlation and extrapolation performance using experimental data of 62 fluids from the triple point to the critical point. Results show that the new equation matches or slightly outperforms the Park equation and Wagner equation in correlation accuracy, while it has more regular fitting parameters. In terms of extrapolation, the new equation significantly outperforms the Park equation and Wagner equation without parameter constraints, especially towards low-temperature and low-pressure region. And the new equation presents stable extrapolation across different data ranges, achieving a balance between correlation accuracy and extrapolation ability through rigorously validated function forms and reasonably set fitting parameters.</div></div>","PeriodicalId":12170,"journal":{"name":"Fluid Phase Equilibria","volume":"601 ","pages":"Article 114576"},"PeriodicalIF":2.7,"publicationDate":"2026-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144997814","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

Hydrate equilibrium of carbon dioxide in aqueous solutions of 1,4-cyclohexanedione as a thermodynamic inhibitor 作为热力学抑制剂的1,4-环己二酮水溶液中二氧化碳的水合物平衡

IF 2.7 3区工程技术

Fluid Phase Equilibria Pub Date : 2026-02-01 Epub Date: 2025-10-06 DOI: 10.1016/j.fluid.2025.114604

Xinrui Hou, Zhigao Sun

引用次数: 0

Modeling study on the density and viscosity of ionic liquid-ionic liquid-water ternary mixtures 离子液体-离子液体-水三元混合物密度和粘度的模拟研究

IF 2.7 3区工程技术

Fluid Phase Equilibria Pub Date : 2026-02-01 Epub Date: 2025-09-12 DOI: 10.1016/j.fluid.2025.114589

You Shu , Yang Lei , Yanfen Huang , Xinyan Liu , Yuqiu Chen

{"title":"Modeling study on the density and viscosity of ionic liquid-ionic liquid-water ternary mixtures","authors":"You Shu , Yang Lei , Yanfen Huang , Xinyan Liu , Yuqiu Chen","doi":"10.1016/j.fluid.2025.114589","DOIUrl":"10.1016/j.fluid.2025.114589","url":null,"abstract":"<div><div>The vast diversity of ionic liquids (ILs) necessitates the development of accurate predictive models to support their industrial applications. This study combines machine learning (ML) algorithms with group contribution (GC) methods to model the density and viscosity of IL-IL-H<sub>2</sub>O ternary mixtures. Three ML algorithms (i.e., ANN, XGBoost, and LightGBM) were employed to develop robust predictive models, which were trained on a large experimental dataset. The effect of dataset partitioning on the prediction results is analyzed, and the generalizability of the models is validated through 5-fold cross-validation. The ANN-GC model performs well in predicting both density and viscosity properties, with a mean absolute error (MAE) of 1.7909 and a correlation coefficient (<em>R</em><sup>2</sup>) of 0.9933 for density, and an MAE of 0.0329 and an <em>R</em>² of 0.9813 for viscosity. Furthermore, hyperparameters for the ANN model were optimized using Bayesian optimization, while XGBoost and LightGBM were optimized via grid search. After optimization, the prediction accuracies of all three models improved, with ANN-GC maintaining the highest prediction accuracy. Specifically, the optimized ANN-GC model achieves an MAE of 1.5834 and an <em>R</em><sup>2</sup> of 0.9963 for density prediction, and an MAE of 0.0279 and an <em>R</em><sup>2</sup> of 0.9924 for viscosity prediction. Further insights were obtained through SHAP (SHapley Additive exPlanations) analysis, which clarified the contributions of different features to the model predictions. Additionally, the validity of the density and viscosity prediction models was confirmed by calculating the fluid flow unit process case.</div></div>","PeriodicalId":12170,"journal":{"name":"Fluid Phase Equilibria","volume":"601 ","pages":"Article 114589"},"PeriodicalIF":2.7,"publicationDate":"2026-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145106767","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