Dai Zhengxing, Chen Yifeng, Sun Yunhao, Zuo Zhida, Lu Xiaohua, Ji Xiaoyan
Energy Engineering, Division of Energy Science, Luleå University of Technology, Luleå, Sweden.
State Key Laboratory of Material-Oriented Chemical Engineering, Nanjing Tech University, Nanjing, China.
Front Chem. 2022 Jul 12;10:941352. doi: 10.3389/fchem.2022.941352. eCollection 2022.
Developing immobilized-ionic liquids (ILs) sorbents is important for CO separation, and prior theoretically screening ILs is desirable considering the huge number of ILs. In this study, the compressibility of ILs was proposed as a new and additional index for screening ILs, and the developed predictive theoretical model, i.e., electrolyte perturbed-chain statistical associating fluid theory, was used to predict the properties for a wide variety of ILs in a wide temperature and pressure range to provide systematic data. In screening, firstly, the isothermal compressibilities of 272 ILs were predicted at pressures ranging from 1 to 6,000 bar and temperatures ranging from 298.15 to 323.15 K, and then 30 ILs were initially screened. Subsequently, the CO absorption capacities in these 30 ILs at temperatures from 298.15 to 323.15 K and pressures up to 50 bar were predicted, and 7 ILs were identified. In addition, the CO desorption enthalpies in these 7 ILs were estimated for further consideration. The performance of one of the screened ILs was verified with the data determined experimentally, evidencing that the screen is reasonable, and the consideration of IL-compressibility is essential when screening ILs for the immobilized-IL sorbents.
开发固定化离子液体（ILs）吸附剂对于CO分离很重要，考虑到离子液体的数量众多，事先进行理论筛选是很有必要的。在本研究中，提出将离子液体的压缩性作为筛选离子液体的一个新的附加指标，并使用已开发的预测理论模型，即电解质微扰链统计缔合流体理论，在较宽的温度和压力范围内预测各种离子液体的性质，以提供系统的数据。在筛选过程中，首先在1至6000巴的压力和298.15至323.15 K的温度范围内预测了272种离子液体的等温压缩率，然后初步筛选出30种离子液体。随后，预测了这30种离子液体在298.15至323.15 K的温度和高达50巴的压力下的CO吸收容量，确定了7种离子液体。此外，还估算了这7种离子液体中的CO解吸焓以供进一步考虑。通过实验测定的数据验证了其中一种筛选出的离子液体的性能，证明筛选是合理的，并且在筛选用于固定化离子液体吸附剂的离子液体时，考虑离子液体的压缩性是必不可少的。
