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Effective modeling methods to accurately predict the miscibility of CO2 in ionic liquids
Chemical Engineering Research and Design ( IF 3.7 ) Pub Date : 2019-12-26 , DOI: 10.1016/j.cherd.2019.12.017
Mohammad Mesbah , Saeed Soltanali , Masumeh Momeni , Shabnam Pouresmaeil , Neda Rahaei , Ziba Amiri

CO2 solubility in ionic liquids (ILs) over wide temperature and pressure ranges of (283.15–373.35 K) and (99.8–85800.0 kPa), respectively, has been predicted using three models; a group method of data handling correlation (model I), a radial basis function network (model II), and an empirical relation (model III). The Nelder–Mead simplex and Levenberg–Marquardt algorithms were used to find the constants of the suggested functionality relations for models I and III, respectively. Model I with R2, RMSE and AARD% of 0.9650, 4.2727 and 8.46, respectively; model II with R2, RMSE and AARD% of 0.9942, 1.7172, and 4.23, respectively and model III with R2, RMSE and AARD% of 0.9886, 2.4248 and 4.25, respectively, were highly accurate in the prediction of experimental values. All the models proposed are vigorous and possess satisfactory error trends based on a comprehensive statistical assessment. To confirm the validity of the database, the dataset was subjected to a statistical outlier diagnostic test.



中文翻译:

有效建模方法,可准确预测离子液体中CO 2的混溶性

已经使用三种模型预测了在宽温度和压力范围(283.15–373.35 K)和(99.8–85800.0 kPa)下,离子液体(ILs)中的CO 2溶解度。一组数据处理相关性方法(模型I),径向基函数网络(模型II)和经验关系(模型III)。使用Nelder-Mead单形和Levenberg-Marquardt算法分别为模型I和III查找建议的功能关系的常数。模型I的R 2,RMSE和AARD%分别为0.9650、4.2727和8.46;具有R 2的模型II ,RMSE和AARD%分别为0.9942、1.7172和4.23,具有R 2的模型III,分别为0.9886、2.4248和4.25的RMSE和AARD%在预测实验值方面非常准确。根据全面的统计评估,所提出的所有模型都是有力的,并且具有令人满意的误差趋势。为了确认数据库的有效性,对数据集进行了统计异常诊断测试。

更新日期:2019-12-26
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