{"title":"Prediction of solubility of CO2, H2S, and their mixture in ionic liquids using the Cubic Two State equation of state","authors":"Jiaxuan Ren , Reza Shahriari","doi":"10.1016/j.fluid.2024.114219","DOIUrl":null,"url":null,"abstract":"<div><p>In this work, the capability of the Cubic Two State (CTS) equation of state (EoS) has been evaluated using the solubility of carbon dioxide (CO<sub>2</sub>), hydrogen sulfide (H<sub>2</sub>S), and their mixture in ionic liquids (ILs). The imidazolium-based ILs with [BF<sub>4</sub>], [PF<sub>6</sub>], and [Tf<sub>2</sub>N] anions have been studied. The self-association between IL molecules, CO<sub>2</sub>, and H<sub>2</sub>S molecules has been considered to optimize the pure model parameters. In addition to self-association between similar molecules, the cross-association between CO<sub>2</sub>-IL and H<sub>2</sub>S-IL in the binary mixtures has been considered. The results show that the CTS EoS can predict (<em>k<sub>ij</sub>=0.0</em>) the solubility of H<sub>2</sub>S and CO<sub>2</sub> in ILs ranging from 1 to 1000 bar satisfactory. The average ARD value for binary CO<sub>2</sub>-IL and H<sub>2</sub>S-IL systems has been obtained 20.3 % and 9.02, respectively. The CTS model has been used to predict the phase behavior of ternary systems containing CO<sub>2<img></sub>H<sub>2</sub>S-[C<sub>4</sub>mim][PF<sub>6</sub>], CO<sub>2<img></sub>H<sub>2</sub>S-[C<sub>8</sub>mim][PF<sub>6</sub>], and CO<sub>2<img></sub>H<sub>2</sub>S-[C<sub>8</sub>mim][Tf<sub>2</sub>N] at various temperatures. Finally, the CTS results have been compared to soft-SAFT and PC-SAFT EoSs. The results show that simple association contribution and the cubic term of the CTS EoS can model the molecular interactions between gases and ILs satisfactory. The CTS model can be considered as a robust and efficient thermodynamic model for the prediction of separation of CO<sub>2</sub> and H<sub>2</sub>S using ILs.</p></div>","PeriodicalId":12170,"journal":{"name":"Fluid Phase Equilibria","volume":"588 ","pages":"Article 114219"},"PeriodicalIF":2.8000,"publicationDate":"2024-09-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Fluid Phase Equilibria","FirstCategoryId":"5","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0378381224001948","RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}
引用次数: 0
Abstract
In this work, the capability of the Cubic Two State (CTS) equation of state (EoS) has been evaluated using the solubility of carbon dioxide (CO2), hydrogen sulfide (H2S), and their mixture in ionic liquids (ILs). The imidazolium-based ILs with [BF4], [PF6], and [Tf2N] anions have been studied. The self-association between IL molecules, CO2, and H2S molecules has been considered to optimize the pure model parameters. In addition to self-association between similar molecules, the cross-association between CO2-IL and H2S-IL in the binary mixtures has been considered. The results show that the CTS EoS can predict (kij=0.0) the solubility of H2S and CO2 in ILs ranging from 1 to 1000 bar satisfactory. The average ARD value for binary CO2-IL and H2S-IL systems has been obtained 20.3 % and 9.02, respectively. The CTS model has been used to predict the phase behavior of ternary systems containing CO2H2S-[C4mim][PF6], CO2H2S-[C8mim][PF6], and CO2H2S-[C8mim][Tf2N] at various temperatures. Finally, the CTS results have been compared to soft-SAFT and PC-SAFT EoSs. The results show that simple association contribution and the cubic term of the CTS EoS can model the molecular interactions between gases and ILs satisfactory. The CTS model can be considered as a robust and efficient thermodynamic model for the prediction of separation of CO2 and H2S using ILs.
期刊介绍：
Fluid Phase Equilibria publishes high-quality papers dealing with experimental, theoretical, and applied research related to equilibrium and transport properties of fluids, solids, and interfaces. Subjects of interest include physical/phase and chemical equilibria; equilibrium and nonequilibrium thermophysical properties; fundamental thermodynamic relations; and stability. The systems central to the journal include pure substances and mixtures of organic and inorganic materials, including polymers, biochemicals, and surfactants with sufficient characterization of composition and purity for the results to be reproduced. Alloys are of interest only when thermodynamic studies are included, purely material studies will not be considered. In all cases, authors are expected to provide physical or chemical interpretations of the results.
Experimental research can include measurements under all conditions of temperature, pressure, and composition, including critical and supercritical. Measurements are to be associated with systems and conditions of fundamental or applied interest, and may not be only a collection of routine data, such as physical property or solubility measurements at limited pressures and temperatures close to ambient, or surfactant studies focussed strictly on micellisation or micelle structure. Papers reporting common data must be accompanied by new physical insights and/or contemporary or new theory or techniques.
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