{"title":"利用立方二态状态方程预测二氧化碳、H2S 及其混合物在离子液体中的溶解度","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":"{\"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}","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
摘要
本研究利用二氧化碳（CO2）、硫化氢（H2S）及其混合物在离子液体（ILs）中的溶解度评估了立方双态（CTS）状态方程（EoS）的能力。研究了带有[BF4]、[PF6]和[Tf2N]阴离子的咪唑基离子液体。考虑了 IL 分子、CO2 和 H2S 分子之间的自结合，以优化纯模型参数。除了同类分子之间的自结合外，还考虑了二元混合物中 CO2-IL 和 H2S-IL 之间的交叉结合。结果表明，CTS EoS 可以令人满意地预测（kij=0.0）H2S 和 CO2 在 1 到 1000 bar 的 IL 中的溶解度。二元 CO2-IL 和 H2S-IL 系统的平均 ARD 值分别为 20.3 % 和 9.02。CTS 模型用于预测含有 CO2H2S-[C4mim][PF6]、CO2H2S-[C8mim][PF6]和 CO2H2S-[C8mim][Tf2N]的三元体系在不同温度下的相行为。最后，将 CTS 结果与软-SAFT 和 PC-SAFT EoS 进行了比较。结果表明，CTS EoS 的简单关联贡献和立方项可以令人满意地模拟气体和 IL 之间的分子相互作用。可以认为 CTS 模型是利用惰性气体预测 CO2 和 H2S 分离的稳健而高效的热力学模型。
Prediction of solubility of CO2, H2S, and their mixture in ionic liquids using the Cubic Two State equation of state
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.
京公网安备 11010802042870号
京ICP备2023020795号-1
分享
求助内容：
应助结果提醒方式：
扫码关注我们
