Fluid Phase Equilibria最新文献_第10页

Terpenoids as solvents for the separation of 2,3-butanediol from water: Phase equilibria and process evaluation 用萜类溶剂从水中分离2,3-丁二醇：相平衡和工艺评价

IF 2.7 3区工程技术

Fluid Phase Equilibria Pub Date : 2026-01-01 Epub Date: 2025-08-23 DOI: 10.1016/j.fluid.2025.114572

William Graf von Westarp, Janik Hense, Moritz Haas, Andreas Jupke

{"title":"Terpenoids as solvents for the separation of 2,3-butanediol from water: Phase equilibria and process evaluation","authors":"William Graf von Westarp, Janik Hense, Moritz Haas, Andreas Jupke","doi":"10.1016/j.fluid.2025.114572","DOIUrl":"10.1016/j.fluid.2025.114572","url":null,"abstract":"<div><div>2,3-butanediol (2,3-BDO) is a versatile platform chemical that can be produced via fermentation in aqueous solution. The energy intensive recovery of the high boiling 2,3-BDO from water via distillation hinders the economic viability of biotechnological produced 2,3-BDO. Hence, extraction-distillation processes using novel solvents from the class of terpenoids, namely menthol, thymol, and carvacrol, are proposed. To this end, binary and ternary liquid-liquid equilibrium (LLE) data for H<sub>2</sub>O, 2,3-BDO, and each terpenoid, as well as boiling point data for 2,3-BDO and the respective terpenoid, are measured. The thermodynamic phase equilibria are correlated with the non-random two liquid (NRTL) model and consecutive process design of the extraction-distillation processes is conducted using Aspen Plus. Conventional solvents (isobutanol, 1-butanol, and oleylalcohol), thymol, and carvacrol are assessed in terms of specific exergy demand for the production of 2,3-BDO. The lowest specific exergy demands were found for oleyl alcohol (5.38 kJ g<sup>−1</sup>) and thymol (5.14 kJ g<sup>−1</sup>), carvacrol (5.49 kJ g<sup>−1</sup>). Hence, terpenoids are a competitive class of solvents and should be included in solvent screening approaches.</div></div>","PeriodicalId":12170,"journal":{"name":"Fluid Phase Equilibria","volume":"600 ","pages":"Article 114572"},"PeriodicalIF":2.7,"publicationDate":"2026-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144916915","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 of carbon dioxide + sulfur hexafluoride mixed gas hydrate as fundamental data toward improving the mechanical properties of marine sediments 二氧化碳+六氟化硫混合气体水合物的相平衡是改善海洋沉积物力学性能的基础数据

IF 2.8 3区工程技术

Fluid Phase Equilibria Pub Date : 2026-01-01 Epub Date: 2025-07-05 DOI: 10.1016/j.fluid.2025.114525

Tasuku Ishikawa , Takeshi Sugahara , Takayuki Hirai , Norimasa Yoshimoto

{"title":"Phase equilibria of carbon dioxide + sulfur hexafluoride mixed gas hydrate as fundamental data toward improving the mechanical properties of marine sediments","authors":"Tasuku Ishikawa , Takeshi Sugahara , Takayuki Hirai , Norimasa Yoshimoto","doi":"10.1016/j.fluid.2025.114525","DOIUrl":"10.1016/j.fluid.2025.114525","url":null,"abstract":"<div><div>Isothermal phase equilibria of carbon dioxide (CO<sub>2</sub>) + sulfur hexafluoride (SF<sub>6</sub>) mixed gas hydrate at temperatures of 281.85 K, 284.05 K, 288.05 K, 291.05 K, 291.74 K, and 292.20 K were measured so as to improve the mechanical properties of marine sediment by hydrate cementation. The addition of SF<sub>6</sub> significantly reduces the equilibrium pressure of CO<sub>2</sub>-containing mixed gas hydrate at each temperature. At temperatures above the quadruple point Q<sub>2</sub> (pure CO<sub>2</sub> hydrate + aqueous + CO<sub>2</sub>-rich liquid + vapor phases) of 283.22 K, the four-phase (mixed gas hydrate + aqueous + guest-rich liquid + vapor phases) equilibrium point(s) exists(exist) on the isotherms of the CO<sub>2</sub>+SF<sub>6</sub> mixed gas hydrate system. The four-phase equilibrium curve was connected from the quadruple point Q<sub>2</sub> of pure CO<sub>2</sub> hydrate to that of pure SF<sub>6</sub> hydrate and had a maximum temperature point at 292.0 ± 0.2 K, which is higher than both the Q<sub>2</sub> temperatures of pure CO<sub>2</sub> hydrate and pure SF<sub>6</sub> hydrate. Therefore, the addition of SF<sub>6</sub> to CO<sub>2</sub> brings a significant effect to expand the thermodynamically stable region of CO<sub>2</sub>-containing mixed gas hydrate in order for simultaneous CO<sub>2</sub> storage and sediment improvement to be realized at marine sediment.</div></div>","PeriodicalId":12170,"journal":{"name":"Fluid Phase Equilibria","volume":"599 ","pages":"Article 114525"},"PeriodicalIF":2.8,"publicationDate":"2026-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144579991","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

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Thermodynamic modeling CO2 absorption in semi-aqueous monoethanolamine with N-methyl-2-pyrrolidone using electrolyte NRTL model 利用电解质NRTL模型模拟n -甲基-2-吡咯烷酮在半水单乙醇胺中的CO2吸收

IF 2.8 3区工程技术

Fluid Phase Equilibria Pub Date : 2026-01-01 Epub Date: 2025-07-18 DOI: 10.1016/j.fluid.2025.114532

Yi-Min Chen, Yu-Fan Chen, Yu-Jeng Lin

{"title":"Thermodynamic modeling CO2 absorption in semi-aqueous monoethanolamine with N-methyl-2-pyrrolidone using electrolyte NRTL model","authors":"Yi-Min Chen, Yu-Fan Chen, Yu-Jeng Lin","doi":"10.1016/j.fluid.2025.114532","DOIUrl":"10.1016/j.fluid.2025.114532","url":null,"abstract":"<div><div>Partially replacing water with N-methyl-2-pyrrolidone (NMP) in aqueous monoethanolamine (MEA) solutions has been shown to reduce the energy demand of CO<sub>2</sub> capture. However, the absence of rigorous thermodynamic models for semi-aqueous MEA-NMP solvents hinders process design and optimization. This study develops a thermodynamic model for CO₂ absorption in NMP–H<sub>2</sub>O–MEA–CO<sub>2</sub> mixtures using the electrolyte NRTL framework. The model extends the established H<sub>2</sub>O–MEA–CO<sub>2</sub> system by incorporating NMP-specific parameters while preserving accuracy in the aqueous regime. A sequential regression approach is applied to correlate key properties relevant to CO<sub>2</sub> capture, including CO₂ solubility, excess enthalpy, heat of absorption, and liquid heat capacity across binary to quaternary systems. Viscosity and density are also modeled to support mass transfer calculations. To improve model accuracy, new CO<sub>2</sub> solubility data are measured for NMP–H₂O–MEA–CO<sub>2</sub> mixtures at 313–393 K. The model accurately represents CO<sub>2</sub> solubility across a wide range of CO<sub>2</sub> loadings, temperatures, and NMP contents, revealing a decrease in solubility and a 10–25 kJ/mol CO<sub>2</sub> increase in heat of absorption with NMP addition. The developed model enables rigorous process simulation and facilitates the design of energy-efficient CO<sub>2</sub> capture using semi-aqueous MEA-NMP solvents.</div></div>","PeriodicalId":12170,"journal":{"name":"Fluid Phase Equilibria","volume":"599 ","pages":"Article 114532"},"PeriodicalIF":2.8,"publicationDate":"2026-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144694298","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Investigating the dissolution behavior and revealing the thermodynamic mechanism of Ethyl L-phenylalaninate hydrochloride in several neat and binary solvents 研究了l -苯丙酸乙酯在几种纯溶剂和二元溶剂中的溶解行为并揭示了热力学机理

IF 2.8 3区工程技术

Fluid Phase Equilibria Pub Date : 2026-01-01 Epub Date: 2025-07-05 DOI: 10.1016/j.fluid.2025.114524

Pengshuai Zhang , Binbin Wu , Ranran Feng , Jiaxuan Xu , Jiaqi Li , Shuoye Yang , Peng Li

{"title":"Investigating the dissolution behavior and revealing the thermodynamic mechanism of Ethyl L-phenylalaninate hydrochloride in several neat and binary solvents","authors":"Pengshuai Zhang , Binbin Wu , Ranran Feng , Jiaxuan Xu , Jiaqi Li , Shuoye Yang , Peng Li","doi":"10.1016/j.fluid.2025.114524","DOIUrl":"10.1016/j.fluid.2025.114524","url":null,"abstract":"<div><div>This study investigated the solubility of ethyl l-phenylalaninate hydrochloride (H-Phe-OEt.HCl) in seven neat solvents (1-Propanol, 1,4-Dioxane, 2-Butoxyethanol, 2-Propoxyethanol, Isopropyl alcohol, 1-Butanol, THF) and two binary (2-Propoxyethanol + THF, 2-Butoxyethanol + 1-Propanol) solvent mixtures from 283.15 K to 323.15 K under atmospheric pressure. The solubility of H-Phe-OEt.HCl in the neat solvents was correlated by the NRTL, Buchowski-Ksiazczak λh, Margules, NRTL-SAC, Jouyban and van't Hoff model. For the binary solvent mixtures (2-Propoxyethanol + THF, 2-Butoxyethanol + 1-Propanol), the NRTL, van't Hoff, Jouyban-Acree van't Hoff and Ma model were employed to correlate the obtained solubility. Hansen solubility parameters (HSPs) was used to evaluate the dissolution trend of H-Phe-OEt.HCl in the selected solvents. In addition, the apparent thermodynamic parameters such as Δ<sub>sol</sub><em>H</em>° (apparent standard enthalpy change), Δ<sub>sol</sub><em>S</em>° (apparent standard entropy change) and Δ<sub>sol</sub><em>G</em>° (apparent standard Gibbs energy change) was calculated to evaluate the dissolution mechanism, all the positive values of Δ<sub>sol</sub><em>H</em>°, Δ<sub>sol</sub><em>S</em>° and Δ<sub>sol</sub><em>G</em>° illustrated that the dissolution of H-Phe-OEt.HCl was an endothermic and entropy-increase process. The current study could provide critical insights for optimizing industrial crystallization, purification, and separation processes of H-Phe-OEt.HCl.</div></div>","PeriodicalId":12170,"journal":{"name":"Fluid Phase Equilibria","volume":"599 ","pages":"Article 114524"},"PeriodicalIF":2.8,"publicationDate":"2026-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144595439","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

Integrated experimental and theoretical investigation of hydrogen absorption and desorption in ZrMn2 compounds ZrMn2化合物吸氢和解吸氢的综合实验和理论研究

IF 2.7 3区工程技术

Fluid Phase Equilibria Pub Date : 2026-01-01 Epub Date: 2025-07-27 DOI: 10.1016/j.fluid.2025.114543

Rached Ben Mehrez , Chaker Briki , Lilia El Amraoui , Kais Ouni , Abdelmajid Jemni

{"title":"Integrated experimental and theoretical investigation of hydrogen absorption and desorption in ZrMn2 compounds","authors":"Rached Ben Mehrez , Chaker Briki , Lilia El Amraoui , Kais Ouni , Abdelmajid Jemni","doi":"10.1016/j.fluid.2025.114543","DOIUrl":"10.1016/j.fluid.2025.114543","url":null,"abstract":"<div><div>This comprehensive study investigates the hydrogen absorption–desorption mechanisms in ZrMn<sub>2</sub> compounds through a combination of experimental and theoretical approaches. The research systematically explores the alloy's physical and thermodynamic properties, emphasizing its structural integrity and thermodynamic stability. Pressure–composition–temperature (PCT) isotherms are employed to evaluate the hydrogen storage capacity and reversibility. Concurrently, theoretical models based on statistical physics are used to elucidate macroscale interactions, internal energy variations, and lattice strain behavior during hydrogen cycling. The hydrogen uptake process begins with physisorption, followed by dissociative chemisorption of hydrogen molecules at the surface, which then diffuse into the alloy matrix. The findings advance the understanding of hydrogen-intermetallic interactions and offer valuable insights for the development of ZrMn<sub>2</sub>-based materials in next-generation solid-state hydrogen storage systems, where optimizing storage capacity and kinetic performance is essential.</div></div>","PeriodicalId":12170,"journal":{"name":"Fluid Phase Equilibria","volume":"599 ","pages":"Article 114543"},"PeriodicalIF":2.7,"publicationDate":"2026-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144750247","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

Optimized GC-PC-SAFT parameterization for high-accuracy thermodynamic prediction of diverse ionic liquids 优化的GC-PC-SAFT参数化用于各种离子液体的高精度热力学预测

IF 2.7 3区工程技术

Fluid Phase Equilibria Pub Date : 2026-01-01 Epub Date: 2025-08-09 DOI: 10.1016/j.fluid.2025.114554

Yiran Wang, Zhiyu Yan, Maogang He, Xiangyang Liu

{"title":"Optimized GC-PC-SAFT parameterization for high-accuracy thermodynamic prediction of diverse ionic liquids","authors":"Yiran Wang, Zhiyu Yan, Maogang He, Xiangyang Liu","doi":"10.1016/j.fluid.2025.114554","DOIUrl":"10.1016/j.fluid.2025.114554","url":null,"abstract":"<div><div>Ionic liquids (ILs) are emerging solvents, and the reliable prediction of thermodynamic properties is challenging for process design because of their diverse structures. The integration of the perturbed-chain statistical associating fluid theory equation of state (PC-SAFT EoS) with the group contribution (GC) method establishes a robust framework for thermodynamic property prediction. However, challenges remain in modeling properties of ILs through GC-PC-SAFT EoS, primarily due to limited group universality and insufficient systematic parameterization. In this study, complex anions and cations are divided into multiple smaller sub-groups, and the group contribution parameters of the GC-PC-SAFT EoS were determined based on extensive experimental data and the global search algorithm. The optimized parameterization achieved the accurate calculation, with average absolute relative deviations of 1.2% for the density and 2.5% for isobaric heat capacity across 129 ILs over a wide temperature and pressure range. Furthermore, model validation confirmed its strong predictive capability for the density, isobaric heat capacity, and speed of sound of both pure ILs and their binary mixtures.</div></div>","PeriodicalId":12170,"journal":{"name":"Fluid Phase Equilibria","volume":"600 ","pages":"Article 114554"},"PeriodicalIF":2.7,"publicationDate":"2026-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144829625","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

Mastering carbon nanotube dispersion: A simplified model for industrial and environmental innovation 掌握碳纳米管分散：工业和环境创新的简化模型

IF 2.8 3区工程技术

Fluid Phase Equilibria Pub Date : 2026-01-01 Epub Date: 2025-07-23 DOI: 10.1016/j.fluid.2025.114534

Mohammad Hossein Keshavarz, Mojgan Fathi, Zeinab Shirazi

{"title":"Mastering carbon nanotube dispersion: A simplified model for industrial and environmental innovation","authors":"Mohammad Hossein Keshavarz, Mojgan Fathi, Zeinab Shirazi","doi":"10.1016/j.fluid.2025.114534","DOIUrl":"10.1016/j.fluid.2025.114534","url":null,"abstract":"<div><div>Carbon nanotubes (CNTs) are celebrated for their extraordinary mechanical, electrical, and thermal properties, yet their industrial adoption remains hindered by aggregation issues. Achieving stable dispersion in organic solvents is critical for unlocking their potential in advanced composites, flexible electronics, energy storage, and environmental remediation. Current quantitative structure-property relationship (QSPR) models for predicting CNT dispersibility rely on computationally intensive descriptors, such as quantum-chemical or topological parameters, which limit their practical accessibility. This study introduces a streamlined predictive model that uses only three intuitive solvent descriptors—hydrogen-bonding capacity, hydrophobicity, and a novel π-π interaction parameter—to achieve exceptional accuracy (training r² = 0.917, external validation r² = 0.963) and precision (RMSE = 0.236 vs. 0.337 for prior models). Innovations include leveraging amine/amide functional groups for stabilization and eliminating dependence on complex computational tools. The model’s robustness is validated through rigorous statistical testing (leave-many-out cross-validation q² = 0.823) and applicability domain analysis. By prioritizing simplicity without compromising performance, this work bridges the gap between lab-scale nanotechnology research and scalable industrial applications, such as water purification and pollution remediation, offering a user-friendly alternative to traditional QSPR frameworks.</div></div>","PeriodicalId":12170,"journal":{"name":"Fluid Phase Equilibria","volume":"599 ","pages":"Article 114534"},"PeriodicalIF":2.8,"publicationDate":"2026-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144714441","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

Microscopic description of the liquid–gas coexistence curve for Morse fluids in the immediate vicinity of the critical point 临界点附近莫尔斯流体液气共存曲线的微观描述

IF 2.7 3区工程技术

Fluid Phase Equilibria Pub Date : 2026-01-01 Epub Date: 2025-08-14 DOI: 10.1016/j.fluid.2025.114551

I.V. Pylyuk, M.P. Kozlovskii, R.V. Romanik

{"title":"Microscopic description of the liquid–gas coexistence curve for Morse fluids in the immediate vicinity of the critical point","authors":"I.V. Pylyuk, M.P. Kozlovskii, R.V. Romanik","doi":"10.1016/j.fluid.2025.114551","DOIUrl":"10.1016/j.fluid.2025.114551","url":null,"abstract":"<div><div>The present work is aimed at investigating the behavior of Morse fluids in the immediate vicinity of the critical point within the framework of a cell model. This region is of both fundamental and practical importance, yet presents analytical challenges due to the significant influence of order parameter fluctuations. An analytical procedure is developed to construct the upper part of the liquid–gas coexistence curve and calculate its diameter, incorporating the non-Gaussian (quartic) distribution of fluctuations. An explicit expression is derived for the temperature-dependent analytical term appearing in the expression for the rectilinear diameter. The numerical evaluation of the relevant quantities is carried out using Morse potential parameters representative of sodium. The coexistence curve is constructed both with and without the inclusion of the analytical temperature-dependent term in the calculation. A specific condition is identified under which the agreement between the presented binodal branches and Monte Carlo simulation data from other study, extrapolated to the immediate vicinity of the critical point, is improved. It is shown that better agreement is achieved when the analytical term is included in the calculation of the liquid branch and omitted in the gas branch. The proposed analytical approach may provide useful insight for the theoretical study of critical phenomena in more complex fluid systems.</div></div>","PeriodicalId":12170,"journal":{"name":"Fluid Phase Equilibria","volume":"600 ","pages":"Article 114551"},"PeriodicalIF":2.7,"publicationDate":"2026-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144852457","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

Graph neural networks embedded into Margules model for vapor–liquid equilibria prediction 将神经网络嵌入marules模型，用于汽液平衡预测

IF 2.8 3区工程技术

Fluid Phase Equilibria Pub Date : 2026-01-01 Epub Date: 2025-07-08 DOI: 10.1016/j.fluid.2025.114520

Edgar Ivan Sanchez Medina , Kai Sundmacher

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Viscosity prediction of asymmetric hydrocarbon mixtures by the soft-SAFT + entropy scaling model 用软saft +熵标度模型预测非对称烃混合物的粘度

IF 2.8 3区工程技术

Fluid Phase Equilibria Pub Date : 2026-01-01 Epub Date: 2025-07-02 DOI: 10.1016/j.fluid.2025.114521

Zhiyu Yan, Yiran Wang, Xiangyang Liu, Maogang He

引用次数: 0