Fluid Phase Equilibria最新文献_第2页

Determining state points through the radial distribution function of Yukawa fluids at equilibrium 通过平衡状态下汤川流体的径向分布函数确定状态点

IF 2.8 3区工程技术

Fluid Phase Equilibria Pub Date : 2024-10-24 DOI: 10.1016/j.fluid.2024.114270

Xurui Li , Jianxiang Tian

{"title":"Determining state points through the radial distribution function of Yukawa fluids at equilibrium","authors":"Xurui Li , Jianxiang Tian","doi":"10.1016/j.fluid.2024.114270","DOIUrl":"10.1016/j.fluid.2024.114270","url":null,"abstract":"<div><div>Based on our previous work [Fluid Phase Equilibria, 2023, 567, 113709], we here use the radial distribution function (RDF) to determine the state points (density and temperature) of a fluid under the Yukawa potential at equilibrium. The reduced density and reduced temperature are defined as <math><mrow><msup><mrow><mi>ρ</mi></mrow><mo>*</mo></msup><mo>=</mo><mi>ρ</mi><msup><mrow><mi>σ</mi></mrow><mn>3</mn></msup></mrow></math> and <math><mrow><msup><mrow><mi>β</mi></mrow><mo>*</mo></msup><mo>=</mo><mn>1</mn><mo>/</mo><msup><mrow><mi>T</mi></mrow><mo>*</mo></msup><mo>=</mo><mi>ϵ</mi><mo>/</mo><msub><mi>k</mi><mi>B</mi></msub><mi>T</mi></mrow></math>, respectively. Through the Molecular Dynamics (MD) simulations, we obtain equilibrium configurations and use these data for building models via two methods. The first method establishes two empirical correlations for each potential considered, one between the heights of the first peaks of the RDFs and state points, as well as the other between the displacements of the first peaks of the RDFs and state points. Through these empirical correlations, we can determine the state points of new Yukawa fluid systems with 100% accuracy. The second method utilizes artificial neural network models to predict state points from the heights and displacements of the first peaks of the RDFs, achieving 100% accuracy when the predicted results are rounded to one decimal place. The success of these methods again demonstrates the feasibility of determining state points solely based on equilibrium configurations, is an extension from the Lennard-Jones fluids to the Yukawa potential related fluids.</div></div>","PeriodicalId":12170,"journal":{"name":"Fluid Phase Equilibria","volume":"589 ","pages":"Article 114270"},"PeriodicalIF":2.8,"publicationDate":"2024-10-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142552758","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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A critical review of experimental methods, data, and predictions of water content 对含水量的实验方法、数据和预测的批判性评述

IF 2.8 3区工程技术

Fluid Phase Equilibria Pub Date : 2024-10-23 DOI: 10.1016/j.fluid.2024.114259

Larissa F. Torres , Thales Barbalho , Iuri Segtovich , Cláudio Dariva , Frederico W. Tavares , Papa M. Ndiaye

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Phase equilibria and guest gas occupancy characteristics of H2-DIOX sII hydrates based on calorimetric and Raman analysis 基于量热和拉曼分析的 H2-DIOX sII 水合物的相平衡和客气占位特征

IF 2.8 3区工程技术

Fluid Phase Equilibria Pub Date : 2024-10-22 DOI: 10.1016/j.fluid.2024.114262

Jibao Zhang , Yan Li , Yang Li , Mengqi Xiao , Yizhi Rao , Praveen Linga , Lijie Chen , Zhenyuan Yin

{"title":"Phase equilibria and guest gas occupancy characteristics of H2-DIOX sII hydrates based on calorimetric and Raman analysis","authors":"Jibao Zhang , Yan Li , Yang Li , Mengqi Xiao , Yizhi Rao , Praveen Linga , Lijie Chen , Zhenyuan Yin","doi":"10.1016/j.fluid.2024.114262","DOIUrl":"10.1016/j.fluid.2024.114262","url":null,"abstract":"<div><div>Hydrogen (H2) as the most abundant element offers a clean energy solution for a sustainable future. Thermodynamic hydrate promoters can enhance hydrate-based H2 storage under mild pressure conditions. 1,3-dioxolane (DIOX) as a low-toxicity promoter has attracted attention for its potential to improve H2 hydrate kinetics. However, the phase equilibria of H2-DIOX in the presence of DIOX and its thermodynamic promotion mechanism are not fully elaborated and warrant thorough investigation. In this study, the phase equilibria of H2-DIOX hydrates were measured for DIOX concentrations (CDIOX) ranging from 2.0 mol% to 5.56 mol%. The equilibrium temperature of H2-DIOX hydrates shifted rightward by 2.3 K at 15.0 MPa for 5.56 mol% DIOX compared to 2.0 mol% DIOX. The measured thermodynamic data were validated by fitting the H2-DIOX hydrate phase equilibira using the Clausius–Clapeyron equation. The cage occupancy of H2 and DIOX in H2-DIOX sII hydrates was revealed through Raman spectroscopy and DSC thermal analysis. Two types of hydrates (DIOX and H2-DIOX) were observed for all CDIOX. Single H2 molecules were enclathrated in the 512 cages of H2-DIOX hydrates and increasing CDIOX effectively enhanced DIOX molecules enclathration in the 51264 cages but had limited effect on the H2 molecules in the 512 cages. The findings of this study provide fundametnal thermodynamic data and cage occupancy charateristics for H2-DIOX sII hydrates below 15.0 MPa. The results provide guidance on the optimal thermodynamic promoter concentrations for future large-scale hydrate-based H2 storage application.</div></div>","PeriodicalId":12170,"journal":{"name":"Fluid Phase Equilibria","volume":"589 ","pages":"Article 114262"},"PeriodicalIF":2.8,"publicationDate":"2024-10-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142552757","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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Coupling cubic equations of state with the concept of entropy scaling to model the viscosity of ionic liquids 将立方状态方程与熵缩放概念耦合以模拟离子液体的粘度

IF 2.8 3区工程技术

Fluid Phase Equilibria Pub Date : 2024-10-21 DOI: 10.1016/j.fluid.2024.114261

Aghilas Dehlouz , Romain Privat , Jean-Noël Jaubert

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How reliable is the Real Adsorbed Solution Theory (RAST) for estimating ternary mixture equilibrium in microporous host materials? 真实吸附溶液理论（RAST）在估算微孔主材料中的三元混合物平衡时有多可靠？

IF 2.8 3区工程技术

Fluid Phase Equilibria Pub Date : 2024-10-20 DOI: 10.1016/j.fluid.2024.114260

Rajamani Krishna, Jasper M. van Baten

{"title":"How reliable is the Real Adsorbed Solution Theory (RAST) for estimating ternary mixture equilibrium in microporous host materials?","authors":"Rajamani Krishna, Jasper M. van Baten","doi":"10.1016/j.fluid.2024.114260","DOIUrl":"10.1016/j.fluid.2024.114260","url":null,"abstract":"<div><div>Microporous crystalline adsorbents such as zeolites, and metal-organic frameworks (MOFs) have potential use in a wide variety of separations applications. In applications such as CO2 capture, the Ideal Adsorbed Solution Theory (IAST) often fails to provide a quantitative description of mixture adsorption equilibrium especially in cation-exchanged zeolites. The failure of the IAST is ascribable to non-compliance with one or more tenets mandated by the IAST such as (a) homogeneous distribution of adsorbates within the pore landscape, (b) no preferential location of guest species, and (c) absence of molecular clustering due to say hydrogen bonding. The focus of this article is on the reliability of the Real Adsorbed Solution Theory (RAST) models for quantitative estimation of adsorption equilibrium. Configurational-Bias Monte Carlo (CBMC) simulations are undertaken to determine the adsorption equilibrium for ternary CO2/CH4/N2, CO2/CH4/C3H8, CO2/CH4/H2, and water/methanol/ethanol mixtures in NaX, LTA-4A, CHA, DDR, and MFI zeolites. Additionally, CBMC simulations of the constituent binary pairs are used to determine the Wilson or NRTL parameters, taking due account of the dependence of the activity coefficients on the spreading pressure. Use of the binary pair Wilson or NRTL parameters allows the estimation of ternary mixture adsorption equilibrium, that is tested against the CBMC data on component loadings. In all investigated guest/host combinations, the RAST provides a good estimation of ternary mixture adsorption equilibrium.</div></div>","PeriodicalId":12170,"journal":{"name":"Fluid Phase Equilibria","volume":"589 ","pages":"Article 114260"},"PeriodicalIF":2.8,"publicationDate":"2024-10-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142528147","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

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Phase equilibria and volumetric properties of mixtures of highly fluorinated alcohols and water 高氟化醇和水混合物的相平衡和体积特性

IF 2.8 3区工程技术

Fluid Phase Equilibria Pub Date : 2024-10-18 DOI: 10.1016/j.fluid.2024.114258

Gonçalo M.C. Silva, José Santos Pereira, Milton Ponte, Tiago M. Eusébio, Diogo Machacaz, Pedro Morgado, Eduardo J.M. Filipe

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Molecular dynamics simulation of the interaction between ionic liquid [OPy][BF4] and SO2 离子液体 [OPy][BF4] 与二氧化硫相互作用的分子动力学模拟

IF 2.8 3区工程技术

Fluid Phase Equilibria Pub Date : 2024-10-16 DOI: 10.1016/j.fluid.2024.114257

Guanglai Zhu , Siwen Zhou , Zhaopeng Ma , Jianqiang Xu

{"title":"Molecular dynamics simulation of the interaction between ionic liquid [OPy][BF4] and SO2","authors":"Guanglai Zhu , Siwen Zhou , Zhaopeng Ma , Jianqiang Xu","doi":"10.1016/j.fluid.2024.114257","DOIUrl":"10.1016/j.fluid.2024.114257","url":null,"abstract":"<div><div>Ionic liquids possess novel properties and can efficiently absorb harmful gases, potentially serving as a new type of absorbent. In this study, the binary system of ionic liquid N-octylpyridinium tetrafluoroborate [OPy][BF4] and sulfur dioxide (SO2) has been selected as the research object, and the structure and properties of the system have been studied by molecular dynamics simulation. The interaction between SO2 and ionic liquids is explored by using the radial distribution functions (RDFs), coordination numbers (CNs) and spatial distribution functions (SDFs). The results of microstructures show that due to the strong interaction with anions, SO2 is mostly orderly distributed around the anions of ionic liquids. However, the coordination ability of the polar region of the ionic liquid and SO2 is nearly equivalent to that of the non-polar region. At the same time, it is found that the addition of SO2 enhanced the order degree of the polar and the non-polar regions of ionic liquids, especially on non-polar regions. Through the discussion of the interaction between [OPy][BF4] and SO2, it can be concluded that the mechanism of SO2 absorption by [OPy][BF4] is the combined effect of anions and cations. This study aims to provide new insights for the potential applications of ionic liquids in industrial fields such as petroleum and flue gas desulfurization.</div></div>","PeriodicalId":12170,"journal":{"name":"Fluid Phase Equilibria","volume":"589 ","pages":"Article 114257"},"PeriodicalIF":2.8,"publicationDate":"2024-10-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142528149","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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Predicting solvation free energies for neutral molecules in any solvent with openCOSMO-RS 利用 openCOSMO-RS 预测中性分子在任何溶剂中的溶解自由能

IF 2.8 3区工程技术

Fluid Phase Equilibria Pub Date : 2024-10-16 DOI: 10.1016/j.fluid.2024.114250

Simon Müller , Thomas Nevolianis , Miquel Garcia-Ratés , Christoph Riplinger , Kai Leonhard , Irina Smirnova

{"title":"Predicting solvation free energies for neutral molecules in any solvent with openCOSMO-RS","authors":"Simon Müller , Thomas Nevolianis , Miquel Garcia-Ratés , Christoph Riplinger , Kai Leonhard , Irina Smirnova","doi":"10.1016/j.fluid.2024.114250","DOIUrl":"10.1016/j.fluid.2024.114250","url":null,"abstract":"<div><div>In this study, we introduce openCOSMO-RS 24a, an improved version of the open-source COSMO-RS model parameterized using quantum chemical calculations from ORCA 6.0, leveraging a comprehensive dataset that includes solvation free energies, partition coefficients, and infinite dilution activity coefficients for various solutes and solvents mainly at 25 °C. This is the first version of the model also capable of predicting solvation free energies based on ORCA calculations. Additionally, we develop a Quantitative Structure-Property Relationships model to predict molar volumes of the solvents, an essential requirement for predicting solvation free energies and partition coefficients from structure alone. Our results show that openCOSMO-RS 24a achieves an average absolute deviation of 0.45 kcal mol1 for solvation free energies, 0.76 for the logarithm of the partition coefficients, and 0.51 for the logarithm of infinite dilution activity coefficients, demonstrating improvements over the previous openCOSMO-RS 22 parameterization and comparable results to COSMOtherm 24 BP-TZVP. The user interface was extended to be able to use it as solvation model directly from within ORCA 6.0 or from the command line to provide researchers with a robust tool for applications in chemical and materials science.</div></div>","PeriodicalId":12170,"journal":{"name":"Fluid Phase Equilibria","volume":"589 ","pages":"Article 114250"},"PeriodicalIF":2.8,"publicationDate":"2024-10-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142552759","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

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Predicting viscosity-concentration dependencies of binary organic mixtures using molecular dynamics methods 利用分子动力学方法预测二元有机混合物的粘度-浓度相关性

IF 2.8 3区工程技术

Fluid Phase Equilibria Pub Date : 2024-10-15 DOI: 10.1016/j.fluid.2024.114244

Oleg V. Kashurin , Vladimir I. Deshchenya , Nikolay D. Kondratyuk

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Effect of Ion Specificity on Thermodynamic Inhibition of CH4 and CO2 Hydrates: An Experimental and Modeling Study 离子特异性对 CH4 和 CO2 水合物热力学抑制作用的影响：实验与模型研究

IF 2.8 3区工程技术

Fluid Phase Equilibria Pub Date : 2024-10-15 DOI: 10.1016/j.fluid.2024.114256

Ying Zhou , Zhuo Chen , Nobuo Maeda , Huazhou Li

{"title":"Effect of Ion Specificity on Thermodynamic Inhibition of CH4 and CO2 Hydrates: An Experimental and Modeling Study","authors":"Ying Zhou , Zhuo Chen , Nobuo Maeda , Huazhou Li","doi":"10.1016/j.fluid.2024.114256","DOIUrl":"10.1016/j.fluid.2024.114256","url":null,"abstract":"<div><div>The effects of iodide salts and ion specificity on the thermodynamic inhibition of CH4 and CO2 hydrates have not been thoroughly investigated. In this study, we employ the isochoric pressure-search method to measure the dissociation temperature (272.48 – 286.54 K) and pressure (1.38 – 11.24 MPa) of CH4 and CO2 hydrates in iodide solutions with concentrations of 6.24 wt% and 12.48 wt%. The measured data are subsequently used to validate a thermodynamic model integrating the Pitzer model into the van der Waals-Platteeuw (vdW-P) model for predicting the dissociation pressure of gas hydrates. The model can accurately predict the dissociation conditions of CH4 and CO2 hydrates in iodide solutions. The experimental results reveal that the inhibition effect of iodide salts on CH4 and CO2 hydrates is enhanced with an increasing salt concentration. Additionally, the dissociation temperature suppression of CH4 and CO2 hydrates is correlated with water activities of different salt solutions to investigate the effect of ion specificity on the thermodynamic inhibition of these hydrates. Our analysis demonstrates that ion specificity exists in the thermodynamic inhibition of CO2 hydrate but does not apply to CH4 hydrate. In addition, anions play a major role in the thermodynamic inhibition of CO2 hydrate.</div></div>","PeriodicalId":12170,"journal":{"name":"Fluid Phase Equilibria","volume":"589 ","pages":"Article 114256"},"PeriodicalIF":2.8,"publicationDate":"2024-10-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142528148","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0