Fluid Phase Equilibria最新文献_第3页

Vapor–liquid and liquid–liquid equilibrium in mixtures of water + isobutanol/n-butanol + isobutylal/n-butylal 水+异丁醇/正丁醇+异丁醛/正丁醛混合物的汽液平衡和液液平衡

IF 2.8 3区工程技术

Fluid Phase Equilibria Pub Date : 2025-04-22 DOI: 10.1016/j.fluid.2025.114440

Lukas Winklbauer, Jieyu Qian, Jakob Burger

引用次数: 0

Effect of MgCl2 and pressure on vapor-liquid equilibrium in separation of water in water + ethylene glycol system MgCl2和压力对水+乙二醇体系中水分离汽液平衡的影响

IF 2.8 3区工程技术

Fluid Phase Equilibria Pub Date : 2025-04-22 DOI: 10.1016/j.fluid.2025.114451

Weichao Tang , Mengjie Luo , Hang Chen , Xingfu Song

{"title":"Effect of MgCl2 and pressure on vapor-liquid equilibrium in separation of water in water + ethylene glycol system","authors":"Weichao Tang , Mengjie Luo , Hang Chen , Xingfu Song","doi":"10.1016/j.fluid.2025.114451","DOIUrl":"10.1016/j.fluid.2025.114451","url":null,"abstract":"<div><div>In the process of preparing anhydrous magnesium chloride by the alcohol-ammonia method using ethylene glycol (EG) as the solvent, the dehydration process of the water + EG + magnesium chloride (MgCl<sub>2</sub>) system is crucial. Therefore, this work analyzed the effect of MgCl<sub>2</sub> and pressure on vapor-liquid equilibrium in separation of water in water + ethylene glycol system. The isobaric vapor-liquid equilibrium (VLE) data for the water + EG + MgCl<sub>2</sub> system were measured at 101.3 kPa with MgCl<sub>2</sub> mass fractions of 0, 0.05, 0.07, and 0.10. It was found that the addition of MgCl<sub>2</sub> raised the phase equilibrium temperature of the water + EG system and decreased the relative volatility of water relative to EG. Additionally, the VLE data for the water + EG + MgCl<sub>2</sub> system at 71.3, 41.3 and 11.3 kPa were measured with the MgCl<sub>2</sub> mass fraction of 0.10. The equilibrium temperature was effectively lowered, and the relative volatility was significantly increased by reducing the system pressure. The experimental data obtained in this work was consistent in thermodynamics test through Van Ness method. Moreover, the NRTL model was used to correlate experimental data. The root - mean - square deviations between the measured and calculated values of temperature (T) and vapor phase mole fraction (y<sub>1</sub>) were less than 0.53 K and 0.006 respectively. The NRTL model prediction with the regressed parameters was found in agreement with the experimental data.</div></div>","PeriodicalId":12170,"journal":{"name":"Fluid Phase Equilibria","volume":"596 ","pages":"Article 114451"},"PeriodicalIF":2.8,"publicationDate":"2025-04-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143882862","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

Thermodynamic properties of some aqueous ionic liquid solutions using ion-SAFT-VR EOS 离子液体水溶液热力学性质的离子- saft - vr EOS研究

IF 2.8 3区工程技术

Fluid Phase Equilibria Pub Date : 2025-04-18 DOI: 10.1016/j.fluid.2025.114447

Ayeh Emrani, Ali Maghari

{"title":"Thermodynamic properties of some aqueous ionic liquid solutions using ion-SAFT-VR EOS","authors":"Ayeh Emrani, Ali Maghari","doi":"10.1016/j.fluid.2025.114447","DOIUrl":"10.1016/j.fluid.2025.114447","url":null,"abstract":"<div><div>The statistical association fluid theory (SAFT) approach for attractive potentials of variable range combined with interionic interactions, to describe some aqueous solutions of imidazolium ionic liquids (ILs) with different anion structures. The anions analyzed encompass [SCN]<sup>-</sup>, [DCA]<sup>–</sup>, [BF4]<sup>-</sup>, [NTF<sub>2</sub>]<sup>-</sup> and [PF<sub>6</sub>]<sup>-</sup> which show the effect of systematically change of the substituents on the anion. The proposed equation of state is a combination of a square-well variable range and a mean spherical approximation (MSA) corresponding to the restrictive primitive model to describe the long-range interactions of ILs. Water is characterized as a bipolar associating liquid combining the four-site model and a square-well potential with a constant dielectric continuum. The accurate predictions of volumetric properties for pure ILs and <span><math><mrow><mi>p</mi><mi>ρ</mi><mi>T</mi></mrow></math></span> of water as well as the thermodynamic properties of binary aqueous IL solutions are significant evidence of the capability and excellent performance of the ion-SAFT-VR model. Parameters of the new version of the model have been reported and the model tested for an impressively large number of data sets. For binary mixtures of ILs and water, binary interaction coefficients were obtained by fitting experimental data at constant pressure and phase concentrations. The results show the satisfactory predictability of the ion-SAFT-VR EOS in modeling the thermodynamic properties of bulk systems, which indicates the reliability of the employed EOS. Due to the excellent results obtained for pure IL densities and the satisfactory results observed for aqueous solution of ILs, we can confidently conclude that the approach provides an overall commendable description of most IL systems.</div></div>","PeriodicalId":12170,"journal":{"name":"Fluid Phase Equilibria","volume":"596 ","pages":"Article 114447"},"PeriodicalIF":2.8,"publicationDate":"2025-04-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143863664","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

Adsorption-based separation of refrigerant blends using ZIF-7 and ZIF-8: Isothermal high-pressure gravimetric sorption measurements 基于吸附的分离制冷剂混合物使用ZIF-7和ZIF-8：等温高压重力吸附测量

IF 2.8 3区工程技术

Fluid Phase Equilibria Pub Date : 2025-04-17 DOI: 10.1016/j.fluid.2025.114449

Gensheng Lin , Xiaoxian Yang , Ehsan Sadeghi Pouya , Eric F. May , Markus Richter

{"title":"Adsorption-based separation of refrigerant blends using ZIF-7 and ZIF-8: Isothermal high-pressure gravimetric sorption measurements","authors":"Gensheng Lin , Xiaoxian Yang , Ehsan Sadeghi Pouya , Eric F. May , Markus Richter","doi":"10.1016/j.fluid.2025.114449","DOIUrl":"10.1016/j.fluid.2025.114449","url":null,"abstract":"<div><div>A high-pressure gravimetric sorption analyzer incorporating a magnetic suspension balance was set up for simultaneous density and sorption measurements in the temperature range of (273.15–368.15) K and pressures up to 15 MPa. The reliability of the apparatus was first examined by density measurements of four pure gases (nitrogen, carbon dioxide, argon, and methane) at temperatures of (283.15–333.15) K with pressures up to 12 MPa. The expanded uncertainties (<em>k</em> = 2) were estimated to be 60 mK for temperature, 0.2 or 3.0 kPa for pressure, and 0.1 % for pure fluid density determination. The density data measured with the newly commissioned apparatus were compared to values calculated with reference equations of state as implemented in the NIST REFPROP database version 10.0, with relative deviations mostly within 0.1 % after calibration. The apparatus was further validated through methane sorption measurements on ZIF-7, showing excellent agreement with data obtained from another well-calibrated gravimetric adsorption analyzer that has been extensively used for accurate measurements. Following this validation, the adsorption of six pure refrigerant gases (R-32, R-125, R-1234yf, R-134a, R-1234ze(E), and R-290) on ZIF-7 and ZIF-8 was studied to explore their potential for refrigerant blend separation (e.g., R-410A and R-513A). The results indicate that ZIF-8 could effectively separate R-32 from R-410A, while ZIF-7 has the potential to separate both R-32 from R-410A and R-1234yf from R-513A.</div></div>","PeriodicalId":12170,"journal":{"name":"Fluid Phase Equilibria","volume":"597 ","pages":"Article 114449"},"PeriodicalIF":2.8,"publicationDate":"2025-04-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143937331","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

Solubility of water in bitumen 水在沥青中的溶解度

IF 2.8 3区工程技术

Fluid Phase Equilibria Pub Date : 2025-04-15 DOI: 10.1016/j.fluid.2025.114442

B. Zuluaga, F.F. Schoeggl, H.W. Yarranton

{"title":"Solubility of water in bitumen","authors":"B. Zuluaga, F.F. Schoeggl, H.W. Yarranton","doi":"10.1016/j.fluid.2025.114442","DOIUrl":"10.1016/j.fluid.2025.114442","url":null,"abstract":"<div><div>Liquid/liquid-vapor (L/LV) and aqueous-liquid/aqueous-liquid-vapor (AL/ALV) boundaries of pseudo-binary mixtures of bitumen and water were measured using the isothermal stepwise volume expansion method at conditions relevant to <em>in situ</em> heavy oil operations (temperatures from 180 to 280 °C and pressures from 1.5 to 5 MPa). The L/AL boundary was determined from the intersection of the L/LV and AL/ALV boundaries. An activity coefficient model of the pseudo-binary system was used to check the self-consistency of the L/LV measurements. The Advanced Peng Robinson equation of state, which has a distinct alpha function for water, was used to model the VLE and VLLE data. For this model, the oil was characterized into pseudo-components based on a SimDist assay and the specific gravity and asphaltene content of the oil. Temperature dependent binary interaction parameters between bitumen pseudo-components and water were tuned such that the model fit the measurements to within the experimental error. Isothermal pressure-composition phase diagrams were generated for the pseudo-binary mixtures at each temperature. Finally, a straightforward correlation for the solubility limit of water in bitumen as a function of temperature was developed using the data in this study and from the literature. The average deviation of the correlation was 0.5 wt % below 340 °C.</div></div>","PeriodicalId":12170,"journal":{"name":"Fluid Phase Equilibria","volume":"596 ","pages":"Article 114442"},"PeriodicalIF":2.8,"publicationDate":"2025-04-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143834442","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

Thermodiffusion of CO2 mixtures in the extended critical region CO2混合物在扩展临界区域的热扩散

IF 2.8 3区工程技术

Fluid Phase Equilibria Pub Date : 2025-04-14 DOI: 10.1016/j.fluid.2025.114438

Gabriela Guevara-Carrion, Denis Saric, Jadran Vrabec

{"title":"Thermodiffusion of CO2 mixtures in the extended critical region","authors":"Gabriela Guevara-Carrion, Denis Saric, Jadran Vrabec","doi":"10.1016/j.fluid.2025.114438","DOIUrl":"10.1016/j.fluid.2025.114438","url":null,"abstract":"<div><div>Thermodiffusion, also known as Soret effect, stands for the mass flux driven by a temperature gradient, leading to partial component separation in fluid mixtures. While typically small in magnitude and often neglected, thermodiffusion can become significant under specific conditions, such as in the extended critical region. In this work, the thermodiffusion behavior of diluted supercritical mixtures of carbon dioxide with methane, ethane, or isobutane is investigated with molecular simulation techniques. Thermodiffusion is studied along the <span><math><mrow><mn>9</mn><mspace></mspace><mi>MPa</mi></mrow></math></span> isobar over a temperature range from <span><math><mrow><mi>T</mi><mo>=</mo><mn>290</mn></mrow></math></span> to 345 K, where singular thermodynamic and transport properties are observed. Attention is given to the crossover region near the critical point, where asymptotic power laws no longer apply, but long-range fluctuations still influence fluid behavior. Within this region, characterized by the Widom line, extreme values for the thermodiffusion and Soret coefficients are predicted. The underlying mechanisms responsible for this behavior are explored, and it is shown to be primarily driven by the extrema of the partial molar enthalpy of the solvent in the extended critical region.</div></div>","PeriodicalId":12170,"journal":{"name":"Fluid Phase Equilibria","volume":"596 ","pages":"Article 114438"},"PeriodicalIF":2.8,"publicationDate":"2025-04-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143842525","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

ANN-based estimation of pure-component parameters of PC-SAFT equation of state using quantum chemical data 基于神经网络的量子化学PC-SAFT状态方程纯组分参数估计

IF 2.8 3区工程技术

Fluid Phase Equilibria Pub Date : 2025-04-14 DOI: 10.1016/j.fluid.2025.114444

Hiroaki Matsukawa, Yusuke Miyagi, Katsuto Otake

{"title":"ANN-based estimation of pure-component parameters of PC-SAFT equation of state using quantum chemical data","authors":"Hiroaki Matsukawa, Yusuke Miyagi, Katsuto Otake","doi":"10.1016/j.fluid.2025.114444","DOIUrl":"10.1016/j.fluid.2025.114444","url":null,"abstract":"<div><div>The perturbed chain-statistical associating fluid theory equation of state (PC-SAFT EoS) is a physical property estimation tool that can be used to calculate a wide range of substance types, temperatures, and pressures. To perform calculations using the PC-SAFT EoS, substance-specific pure-component parameters are required, which are generally determined from liquid density and saturated vapor pressure. Few studies have reported on these parameters, and methods that can obtain pure-component parameters without relying on measured physical properties remain elusive. In this study, an artificial neural network (ANN) is introduced to predict the pure-component parameters of the PC-SAFT EoS. The molecular information estimated from a Gaussian software was used as the input. In addition, we optimized the structure of the ANN by varying the transfer function, number of neurons, and number of hidden layers. The optimized ANN comprises a hard sigmoid transfer function composed of two hidden layers, with 20 and 10 neurons in the first and second layer, respectively. This model can determine the pure-component parameters of the PC-SAFT EoS for a wide range of substance types. Furthermore, SHapley Additive exPlanations analysis on the optimized ANN demonstrates that the contributions of the polarizability and dipole moment are large. However, the feature values related to the shape of the substance are lacking. These results contribute to expanding the range of applications for property estimation using EoS.</div></div>","PeriodicalId":12170,"journal":{"name":"Fluid Phase Equilibria","volume":"596 ","pages":"Article 114444"},"PeriodicalIF":2.8,"publicationDate":"2025-04-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143842524","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

Modelling the solubility of CO2 in rubbery and glassy amorphous PS and PMMA with the SAFT-γ Mie group-contribution EoS and the NET-GP approach 用SAFT-γ Mie基团贡献EoS和NET-GP方法模拟CO2在橡胶和玻璃态无定形PS和PMMA中的溶解度

IF 2.8 3区工程技术

Fluid Phase Equilibria Pub Date : 2025-04-14 DOI: 10.1016/j.fluid.2025.114445

Louis Nguyen , Michele Valsecchi , George Jackson , Amparo Galindo , Christopher J. Tighe

{"title":"Modelling the solubility of CO2 in rubbery and glassy amorphous PS and PMMA with the SAFT-γ Mie group-contribution EoS and the NET-GP approach","authors":"Louis Nguyen , Michele Valsecchi , George Jackson , Amparo Galindo , Christopher J. Tighe","doi":"10.1016/j.fluid.2025.114445","DOIUrl":"10.1016/j.fluid.2025.114445","url":null,"abstract":"<div><div>The sorption of fluids in polymers is important for their industrial application in, e.g., separation membranes, corrosion protection liners and permeation barriers. The solubility of carbon dioxide (CO<sub>2</sub>) in polymers is of interest for its transport and storage. In this work, CO<sub>2</sub> solubility in polystyrene (PS) and polymethyl methacrylate (PMMA), above and below the glass transition temperature <span><math><msub><mi>T</mi><mi>g</mi></msub></math></span> of the pure polymers (both ∼105 °C), is modelled by combining the SAFT-γ Mie group-contribution equation of state (EoS), together with the framework of nonequilibrium thermodynamics for glassy polymers (NET-GP). Selected parameters of the EoS are optimised to fit pure polymer density and CO<sub>2</sub> solubility measurements from the literature at pressures up to 20 MPa, and temperatures from 150 to 200 °C (although the default parameters already give good agreement for CO<sub>2</sub> solubility in PS). Good agreement with solubility measurements at lower temperatures, though still above <span><math><msub><mi>T</mi><mi>g</mi></msub></math></span>, is obtained at up to 40 MPa. Below the <span><math><msub><mi>T</mi><mi>g</mi></msub></math></span> of the pure polymers, between 35 °C and 81 °C, application of NET-GP results in only a small increase in the predicted CO<sub>2</sub> solubility at < 2–3 MPa, when the amount of sorbed CO<sub>2</sub> is small, over that determined from the EoS alone. Thus CO<sub>2</sub> appears to readily plasticise both polymers, inducing an equilibrium rubbery state. The methodology presented is a computationally efficient tool for the investigation of fluid sorption in amorphous polymers, which can be readily extended to other fluid+polymer pairs, including ones with novel chemistries.</div></div>","PeriodicalId":12170,"journal":{"name":"Fluid Phase Equilibria","volume":"597 ","pages":"Article 114445"},"PeriodicalIF":2.8,"publicationDate":"2025-04-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143904449","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

Using Physical Property Models and Artificial Intelligence to Design Chemical Products 利用物理性质模型和人工智能设计化工产品

IF 2.8 3区工程技术

Fluid Phase Equilibria Pub Date : 2025-04-11 DOI: 10.1016/j.fluid.2025.114441

Kevin G. Joback

引用次数: 0

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 基于van der Waals单流体混合规则的Peng-Robinson状态方程和量子化学数据的二氧化碳与有机溶剂相互作用参数的人工神经网络估计

IF 2.8 3区工程技术

Fluid Phase Equilibria Pub Date : 2025-04-11 DOI: 10.1016/j.fluid.2025.114443

Hiroaki Matsukawa, Emiri Kobayashi, Katsuto Otake

{"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","authors":"Hiroaki Matsukawa, Emiri Kobayashi, Katsuto Otake","doi":"10.1016/j.fluid.2025.114443","DOIUrl":"10.1016/j.fluid.2025.114443","url":null,"abstract":"<div><div>The Peng–Robinson (PR)-van der Waals (vdW) model, which combines the PR equation of state with the vdW one-fluid mixing rule, is often used to estimate the physical properties of CO<sub>2</sub>/organic solvent mixtures. Calculating these properties using the PR-vdW model requires interaction parameters <em>k<sub>ij</sub></em>; however, reports on these parameters are limited. This article introduces an artificial neural network (ANN) to predict <em>k<sub>ij</sub></em> between CO<sub>2</sub> and organic solvents, using pure-component parameters and molecular information as inputs. The molecular information is obtained through the general-purpose quantum chemical calculation software Gaussian. In addition, the ANN is optimized by varying the transfer function, number of neurons, and number of hidden layers. The optimized ANN employs a tanh function as the transfer function for the hidden layers, with two hidden layers containing 40 and 10 neurons. This model effectively predicts <em>k<sub>ij</sub></em> for a wide range of substances and temperature conditions. Furthermore, SHapley Additive exPlanations analysis of the optimized ANN reveals a significant contribution from the quadrupole moment, likely due to quadrupole interactions between CO<sub>2</sub> and the organic solvents. These results support the estimation of the physical properties of CO<sub>2</sub>/organic solvent mixtures.</div></div>","PeriodicalId":12170,"journal":{"name":"Fluid Phase Equilibria","volume":"596 ","pages":"Article 114443"},"PeriodicalIF":2.8,"publicationDate":"2025-04-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143834443","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