Predicting the solubility of gases in imidazolium-based ionic liquids with SAFT-VR Mie EoS by a novel approach based on COSMO

被引：6
作者：
Beraldo, Cleiton S. [1 ]
Liang, Xiaodong [2 ]
Follegatti-Romero, Luis A. [1 ]
机构：
[1] Univ Sao Paulo, Polytech Sch EP, Dept Chem Engn PQI, Lab Separat & Purificat Engn LaSPE, Sao Paulo, SP, Brazil
[2] Tech Univ Denmark, Ctr Energy Resources Engn CERE, Dept Chem & Biochem Engn, DK-2800 Lyngby, Denmark
来源：
CHEMICAL ENGINEERING SCIENCE | 2024年 / 285卷
基金：
巴西圣保罗研究基金会;
关键词：
SAFT-VR Mie; COSMO; Ionic liquid; Solubility; EQUATION-OF-STATE; PRESSURE PHASE-BEHAVIOR; LITHIUM-METAL BATTERIES; CP-PC-SAFT; MELTING-POINTS; CARBON-DIOXIDE; PHYSICAL-PROPERTIES; THERMOPHYSICAL PROPERTIES; THERMODYNAMIC PROPERTIES; DENSITY;
D O I：
10.1016/j.ces.2023.119610
中图分类号：
TQ [化学工业];
学科分类号：
0817 ;
摘要：
This theoretical study presents a novel approach to predict the solubility of CO2 and CH4 in Ionic Liquids (ILs) under various pressures and temperatures using the predictive SAFT-VR Mie equation of state combined with the COSMO calculations. This approach involves estimating the segment number, diameter, and segment energy of the ionic liquid using the molecular volume from the COSMO model. The 2B and 4C association schemes were examined for ILs. The predicting results obtained through this innovative strategy demonstrate excellent accu-racy in predicting gas solubility. The average absolute relative deviation of the most optimal association scheme scenario ranges from 4.8 to 14.2% for CO2 and 5.7 to 6.4% for CH4, respectively, without the need for binary interaction parameters.
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页数：13
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