Fluid Phase Equilibria最新文献_第9页

A deep study on the phase behavior of the mixture CO2 – n-Hexadecane at 298.15 K: Miscibility window, mass barotropy, volumetric/saturation data, and separability of the phases 298.15 K下CO2 -正十六烷混合物相行为的深入研究：混相窗口、质量正压性、体积/饱和度数据和相的可分性

IF 2.7 3区工程技术 Q3 CHEMISTRY, PHYSICAL

Fluid Phase Equilibria

Pub Date : 2025-08-28 DOI: 10.1016/j.fluid.2025.114575

Danilo A Ribeiro , Rafael M Charin , Alexandre J M Vieira , Krishnaswamy Rajagopal , Juliana Boechat , Ana B Foradini , Ian Hovell , Silvia Sebrão

This paper investigates the phase behavior of the CO₂ - n-Hexadecane mixture at a temperature of 298.15 K for high CO₂ concentrations. Under these conditions, the systems exhibit liquid-liquid equilibria at high pressures, accompanied by interesting phenomena, including a miscibility window and mass barotropy. The idea was to scrutinize the phase behavior of a simple compositional system displaying intricacies inherent to more complex CO₂-dominant fluids. The literature gap addressed in this paper is the generated volumetric data, accompanied by a discussion of the results concerning the composition and density of the phases indirectly calculated using the volumetric method. The generated phase equilibrium (saturation and volumetric) and density data can be used in basic projects as a model mixture of CO₂-rich phases for feeding porous or pipe multi-phase flow software simulations. The present investigation observed the separability of the phases under different conditions. The results suggest that interfacial tension is the main factor determining the degree of separability between these high-pressure liquid phases. Slight differences in density display a secondary, less pronounced impact on dispersibility; however, the interface tends not to resolve when the densities are similar, resulting in large stationary drops in this region.

本文研究了二氧化碳-正十六烷混合物在298.15 K高温下的物相行为。在这些条件下，系统在高压下表现出液-液平衡，并伴有有趣的现象，包括混相窗口和质量正压。这个想法是仔细检查一个简单的组成系统的相行为，显示更复杂的以二氧化碳为主的流体固有的复杂性。本文解决的文献缺口是生成的体积数据，并讨论了使用体积法间接计算的相的组成和密度的结果。生成的相平衡（饱和度和体积）和密度数据可作为富二氧化碳相的模型混合物用于基础工程，供多孔或管道多相流软件模拟使用。本研究观察了不同条件下相的可分性。结果表明，界面张力是决定高压液相分离程度的主要因素。密度的微小差异对分散性的影响是次要的，不太明显；然而，当密度相似时，界面倾向于不分解，导致该区域有较大的静止下降。

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引用次数: 0

On dispersion and polar interactions and solvation and cohesion energies. A first round 色散和极性相互作用，溶剂化和内聚能。第一轮

IF 2.7 3区工程技术 Q3 CHEMISTRY, PHYSICAL

Fluid Phase Equilibria

Pub Date : 2025-08-23 DOI: 10.1016/j.fluid.2025.114573

W.E. Acree Jr , C. Panayiotou

Understanding the role of intermolecular interactions and their specific contributions to thermodynamic quantities remains one of the major goals of Molecular Thermodynamics. Numerous polarity scales and related divisions of intermolecular interactions have been proposed in the literature but the exchange of information between them is not always easy, causing often much confusion. The present work is part of a broader effort for the development of a solid thermodynamic framework for the reliable exchange of such information. The work is a continuation of our recent work on the prediction of the contribution of hydrogen-bonding interactions to solvation enthalpies and free-energies. It focuses on the rest of the contributions arising, primarily, from dispersion and polar interactions. The way these contributions are handled in the relevant literature are discussed. Emphasis is given on the QSPR (Quantitative Structure Property Relationships) - type approaches exemplified by the Linear Solvation Energy Relationship (LSER) approach. The results of two alternative LSER routes to the estimation of solvation enthalpies are critically evaluated and their limitations are discussed. Much emphasis is given on self-solvation, where the relations of solvation energies to cohesion energies, heats of vaporization and internal pressures are examined. Based on this evaluation, an effort is made to establish simple universal methods for the prediction of dispersion and polar contributions to solvation energies free, to a rather significant extent, from the above limitations. These new methods are using molecular descriptors based on quantum – chemical (QC) calculations and referred to as QC-LSER descriptors. The predictions are compared with experimental data and / or other predictive methods in literature. Extensive comparison with the original LSER calculations is made and reported in Supplementary Information file. The strengths, limitations and perspectives of the new approach are also discussed.

了解分子间相互作用的作用及其对热力学量的具体贡献仍然是分子热力学的主要目标之一。文献中提出了许多极性尺度和分子间相互作用的相关划分，但它们之间的信息交换并不总是容易的，经常造成很多混乱。目前的工作是为可靠地交换这类信息而发展一个固体热力学框架的更广泛努力的一部分。这项工作是我们最近关于氢键相互作用对溶剂化焓和自由能贡献的预测工作的延续。它着重于主要由色散和极性相互作用引起的其余贡献。讨论了在相关文献中处理这些贡献的方式。重点是QSPR（定量结构性质关系）型方法，以线性溶剂化能量关系（LSER）方法为例。两种替代的LSER路线的结果估计溶剂化焓是严格评估和他们的局限性进行了讨论。着重于自溶剂化，其中考察了溶剂化能与内聚能、汽化热和内压的关系。基于这一评价，我们努力建立简单的通用方法来预测色散和极性对溶剂化能的贡献，在很大程度上摆脱了上述限制。这些新方法使用基于量子化学（QC）计算的分子描述符，称为QC- lser描述符。将预测结果与实验数据和/或文献中的其他预测方法进行比较。与原始LSER计算进行了广泛的比较，并在补充信息文件中报告。讨论了新方法的优势、局限性和前景。

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引用次数: 0

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 Q3 CHEMISTRY, PHYSICAL

Fluid Phase Equilibria

Pub Date : 2025-08-23 DOI: 10.1016/j.fluid.2025.114572

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

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 H₂O, 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⁻¹) and thymol (5.14 kJ g⁻¹), carvacrol (5.49 kJ g⁻¹). Hence, terpenoids are a competitive class of solvents and should be included in solvent screening approaches.

2,3-丁二醇（2,3- bdo）是一种多功能平台化学品，可以通过在水溶液中发酵生产。通过蒸馏从水中回收高沸点2,3- bdo的能源密集型阻碍了生物技术生产2,3- bdo的经济可行性。因此，从萜类化合物，即薄荷醇、百里香酚和香芹酚中，提出了使用新型溶剂的提取-蒸馏工艺。为此，测量了H2O、2,3- bdo和每种萜类化合物的二元和三元液液平衡（LLE）数据，以及2,3- bdo和每种萜类化合物的沸点数据。热力学相平衡与非随机两液（NRTL）模型相关联，并利用Aspen Plus对萃取-精馏过程进行连续工艺设计。传统溶剂（异丁醇、1-丁醇和油醇）、百里香酚和香芹酚根据生产2,3- bdo的特定能源需求进行评估。油醇（5.38 kJ g−1）、百里香酚（5.14 kJ g−1）、香芹酚（5.49 kJ g−1）的比能需要量最低。因此，萜类化合物是一类具有竞争力的溶剂，应纳入溶剂筛选方法。

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引用次数: 0

Experimental and theoretical study on ion association in [Hmim][halide] + methanol/dimethyl sulfoxide mixtures [Hmim][卤化物]+甲醇/二甲亚砜混合物中离子缔合的实验与理论研究

IF 2.7 3区工程技术 Q3 CHEMISTRY, PHYSICAL

Fluid Phase Equilibria

Pub Date : 2025-08-21 DOI: 10.1016/j.fluid.2025.114571

Zhida Zuo , Hui Wang , Linghong Lu , Xiaohua Lu , Xiaoyan Ji

The electrical conductivities of 1-hexyl-3-methylimidazolium halides ([Hmim][halide], halide = Cl^–, Br^–, I^–) were measured in methanol (MeOH) and dimethyl sulfoxide (DMSO) at dilute concentrations from 293.15 to 313.15 K, alongside liquid density measurements for parametrization. Molar conductivity (Λ) decreased with increasing IL concentration and decreasing temperature, with solvent effects predominating over those of anion size. Λ was higher in MeOH than in DMSO due to lower viscosity and greater ion dissociation of MeOH. Comparison with a previous study involving H₂O, MeOH, DMSO, and isopropanol confirmed that solvent viscosity is the dominant factor influencing Λ at infinite dilution. At higher IL concentrations, Λ in MeOH fell below that in H₂O, likely due to a reduced number of free ions and the formation of larger solvated ion complexes.

To analyze conductivity behavior, the Debye-Huckel-Onsager model was employed to determine the limiting molar conductivity (Λ₀), which was subsequently used in the Shedlovsky equation to calculate the association constant (K_A). For comparison, simultaneous regression of Λ₀ and K_A was also performed. The results indicated that, within the same solvent, Λ₀ increased with temperature, while K_A exhibited irregular trends. Across different solvents, Λ₀ correlated with solvent viscosity, and K_A was influenced by dielectric constant and polarity. Solvent effects on both Λ₀ and K_A were more pronounced than those of anion size, suggesting the dominant role of the solvent environment. Positive Eyring activation enthalpies showed the endothermic ion-pairing process. Additionally, the Walden product suggested stronger ion-solvent interactions and larger solvated ions in MeOH compared to DMSO. These findings provide deeper insight into IL conductivity in diverse solvent environments.

测定了1-己基-3-甲基咪唑卤化物（[Hmim][halide], halide = Cl -, Br -, I -）在293.15 ~ 313.15 K的稀释浓度甲醇（MeOH）和二甲亚砜（DMSO）中的电导率，并测量了液体密度进行参数化。摩尔电导率（Λ）随着IL浓度的增加和温度的降低而降低，溶剂的影响大于阴离子大小的影响。由于MeOH的粘度较低，离子解离较大，因此在MeOH中Λ比在DMSO中高。通过与先前涉及H2O、MeOH、DMSO和异丙醇的研究对比，证实了在无限稀释条件下，溶剂粘度是影响Λ的主要因素。在较高的IL浓度下，MeOH中的Λ低于H2O，可能是由于自由离子数量减少和形成更大的溶剂化离子络合物。为了分析电导率行为，采用Debye-Huckel-Onsager模型来确定极限摩尔电导率（Λ0），随后将其用于Shedlovsky方程来计算关联常数（KA）。为了比较，我们还对Λ0和KA进行了同时回归。结果表明，在相同溶剂条件下，Λ0随温度升高而升高，而KA呈不规则趋势。在不同溶剂中，Λ0与溶剂粘度相关，KA受介电常数和极性的影响。溶剂对Λ0和KA的影响比阴离子大小的影响更明显，表明溶剂环境的主导作用。Eyring激活焓为正，表现为吸热离子配对过程。此外，Walden产品表明，与DMSO相比，MeOH中的离子-溶剂相互作用更强，溶剂化离子更大。这些发现提供了对不同溶剂环境中IL电导率的更深入了解。

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引用次数: 0

Bulk viscosity of hydrocarbon solutions at extreme state parameters. II. Solutions of cyclic and linear alkanes (C6H12 – C16H34) 烃溶液在极端状态参数下的体积粘度。2。环状和线性烷烃（C6H12 - C16H34）的溶液

IF 2.7 3区工程技术 Q3 CHEMISTRY, PHYSICAL

Fluid Phase Equilibria

Pub Date : 2025-08-18 DOI: 10.1016/j.fluid.2025.114552

A.N. Grigoriev, Yu.I. Kuzovkov, I.V. Markov, L.A. Bulavin

Data on the bulk viscosity coefficient of a binary system composed of alkanes of different molecular structure, namely, cyclic (cyclohexane) and linear (n-hexadecane) are presented for the range of pressure 0.1–98.0 MPa and temperature 293–393 K for solutions with concentrations of 0.0, 0.2, 0.4, 0.6, 0.8 and 1.0 mole fraction. The bulk viscosity coefficients were determined with an uncertainty of (8–10) % from experimental data on the absorption coefficient and sound velocity at the frequency of 28 MHz. The possibilities of the description of concentration dependences of the bulk viscosity coefficient

η_{v}

, with the help of Gruenberg–Nissan formula and the new approximation formula proposed here by authors are considered.

在压力为0.1 ~ 98.0 MPa，温度为293 ~ 393 K的条件下，对浓度为0.0、0.2、0.4、0.6、0.8和1.0摩尔分数的二元烷烃（环己烷和正十六烷）体系的体积粘度系数进行了研究。根据28mhz频率下吸声系数和声速的实验数据，确定了体积粘度系数，不确定度为（8 ~ 10）%。本文考虑了用Gruenberg-Nissan公式和作者提出的新的近似公式来描述体积粘度系数ηv的浓度依赖性的可能性。

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 Q3 CHEMISTRY, PHYSICAL

Fluid Phase Equilibria

Pub Date : 2025-08-14 DOI: 10.1016/j.fluid.2025.114551

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

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.

目前的工作是旨在调查莫尔斯流体的行为在一个细胞模型的框架内的临界点附近。该区域既具有基础意义又具有实际意义，但由于序参量波动的显著影响，对分析提出了挑战。考虑波动的非高斯（四次）分布，提出了一种构造液气共存曲线上半部分并计算其直径的解析方法。对于直线直径表达式中出现的与温度相关的解析项，导出了一个显式表达式。采用以钠为代表的莫尔斯电势参数对相关量进行了数值计算。在计算中加入温度相关项和不加入温度相关项时，分别构建了共存曲线。确定了一个特定条件，在此条件下，所提出的双节点分支与其他研究的蒙特卡罗模拟数据之间的一致性得到了改善，外推到临界点附近。结果表明，在液支计算中加入解析项，在气支计算中省略解析项，可以得到较好的一致性。所提出的分析方法可以为更复杂流体系统中临界现象的理论研究提供有用的见解。

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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 Q3 CHEMISTRY, PHYSICAL

Fluid Phase Equilibria

Pub Date : 2025-08-09 DOI: 10.1016/j.fluid.2025.114554

Yiran Wang, Zhiyu Yan, Maogang He, Xiangyang Liu

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.

离子液体是一种新兴的溶剂，由于其结构的多样性，对其热力学性质的可靠预测给工艺设计带来了挑战。将微扰链统计关联流体理论状态方程（PC-SAFT EoS）与群贡献（GC）方法相结合，建立了一个鲁棒的热力学性质预测框架。然而，通过GC-PC-SAFT EoS建模il的特性仍然存在挑战，主要是由于有限的群体通用性和系统参数化不足。在本研究中，将复杂的阴离子和阳离子划分为多个较小的亚群，并基于大量的实验数据和全局搜索算法确定GC-PC-SAFT EoS的基团贡献参数。优化的参数化实现了精确的计算，在较宽的温度和压力范围内，129 il的密度和等压热容的平均绝对相对偏差为1.2%和2.5%。此外，模型验证证实了该模型对纯离子及其二元混合物的密度、等压热容和声速具有较强的预测能力。

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引用次数: 0

Antisolvent selection method based on predictive thermodynamic models 基于预测热力学模型的抗溶剂选择方法

IF 2.7 3区工程技术 Q3 CHEMISTRY, PHYSICAL

Fluid Phase Equilibria

Pub Date : 2025-08-08 DOI: 10.1016/j.fluid.2025.114553

Tae Hyun Kim , Sung Shin Kang , Seon Hwa Baek, Chae Hyun Bae, Jeong Won Kang

Drowning-out crystallization is an effective technique for separating solutes from solutions by introducing a mass separation agent called an antisolvent. While previous studies using COSMO-SAC (SLE) were limited to binary solute–solvent equilibria, this research introduces the first integrated protocol for selecting an antisolvent. This protocol combines COSMO-SAC (SLE) with an infinite-dilution selectivity descriptor and a precipitation mass balance to analyze full ternary systems (solute, solvent, and antisolvent). New solid-liquid equilibrium (SLE) data were collected for succinic, glutaric, and adipic acids in 1-butanol or DMF with nine different antisolvents at a temperature of 298.15 K. Four predictive models—COSMO-SAC (SLE), COSMO-SAC (2017), NIST-modified UNIFAC, and original UNIFAC—were benchmarked against these data. The COSMO-SAC (SLE) model achieved a median relative deviation in precipitated mass of 58%, representing a threefold improvement over the next best model, marking the first quantitative validation of COSMO-SAC (SLE) for predicting precipitation yields. High selectivity values accurately forecast complete drowning-out or liquid-liquid phase separation, while low values indicate full solubility. Analysis of the σ-profile reveals a connection between the extent of polar and non-polar surface overlap and the observed phase behavior, providing a mechanistic understanding beyond simple empirical benchmarking. The resulting workflow—comprising model screening, selectivity ranking, σ-profile interpretation, and experimental validation—offers a reliable approach for selecting solvents and antisolvents in pharmaceutical and fine chemical crystallization.

淹没结晶是一种有效的从溶液中分离溶质的技术，通过引入一种称为反溶剂的质量分离剂。虽然以前使用cosmos - sac （SLE）的研究仅限于二元溶质-溶剂平衡，但本研究引入了第一个选择抗溶剂的集成方案。该方案将cosmos - sac （SLE）与无限稀释选择性描述符和沉淀质量平衡相结合，以分析全三元体系（溶质，溶剂和反溶剂）。在298.15 K的温度下，用9种不同的反溶剂在1-丁醇或DMF中获得了琥珀酸、戊二酸和己二酸的固液平衡（SLE）数据。四种预测模型cosmos - sac （SLE）、cosmos - sac（2017）、nist修改的UNIFAC和原始UNIFAC根据这些数据进行基准测试。COSMO-SAC （SLE）模型在降水质量方面的中位相对偏差为58%，比次优模型提高了三倍，标志着COSMO-SAC （SLE）预测降水产量的首次定量验证。高选择性值准确地预测完全淹没或液-液相分离，而低选择性值表示完全溶解。对σ-剖面的分析揭示了极性和非极性表面重叠程度与观察到的相行为之间的联系，提供了超越简单的经验基准的机制理解。由此产生的工作流程——包括模型筛选、选择性排序、σ-剖面解释和实验验证——为制药和精细化学结晶中溶剂和反溶剂的选择提供了可靠的方法。

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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 Q3 CHEMISTRY, PHYSICAL

Fluid Phase Equilibria

Pub Date : 2025-07-27 DOI: 10.1016/j.fluid.2025.114543

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

This comprehensive study investigates the hydrogen absorption–desorption mechanisms in ZrMn₂ 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 ZrMn₂-based materials in next-generation solid-state hydrogen storage systems, where optimizing storage capacity and kinetic performance is essential.

本研究通过实验和理论相结合的方法研究了ZrMn2化合物的吸氢-解吸机理。该研究系统地探讨了合金的物理和热力学性能，强调其结构完整性和热力学稳定性。采用压力-成分-温度（PCT）等温线评价储氢能力和可逆性。同时，基于统计物理的理论模型用于阐明氢循环过程中的宏观相互作用、内能变化和晶格应变行为。氢的吸收过程从物理吸附开始，然后是表面氢分子的离解化学吸附，然后扩散到合金基体中。这些发现促进了对氢-金属间相互作用的理解，并为下一代固态储氢系统中基于zrmn2的材料的开发提供了有价值的见解，其中优化存储容量和动力学性能至关重要。

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引用次数: 0

Pressure and temperature dependent UNIQUAC model for methanol - water mixtures 压力和温度依赖于甲醇-水混合物的UNIQUAC模型

IF 2.8 3区工程技术 Q3 CHEMISTRY, PHYSICAL

Fluid Phase Equilibria

Pub Date : 2025-07-23 DOI: 10.1016/j.fluid.2025.114533

Adina Werner , Jongmin Kim , Fabian Mauss

A pressure dependency is included in a quadratic temperature dependent binary interaction parameter of the UNIQUAC model. The obtained activity coefficients for methanol-water mixtures are compared with only temperature dependent UNIQUAC and UNIFAC, and with calculated activity coefficients based on experimental data between 298.15 - 373.15 K and 0.1519 - 1.01325 bar produced with vapor-liquid equilibrium calculations and Wilson method. This model exhibits an overall good agreement. The predicted activity coefficients are more adaptable than those from models without pressure dependence, indicating potential for further improvement.

在UNIQUAC模型的二次温度相关二元相互作用参数中加入了压力相关参数。将得到的甲醇-水混合物活度系数仅与温度相关的UNIQUAC和UNIFAC进行了比较，并与基于298.15 ~ 373.15 K和0.1519 ~ 1.01325 bar的气液平衡计算和Wilson法计算的活度系数进行了比较。该模型显示出总体上良好的一致性。预测的活度系数比没有压力依赖的模型更具适应性，表明进一步改进的潜力。

引用次数: 0