Extension of the UNIFAC Model for Ionic Liquids
Extension of the UNIFAC Model for Ionic Liquids
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DOI：
10.1021/ie301159v
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发表时间：
2012-09
影响因子：
4.2
通讯作者：
Zhigang Lei;Chengna Dai;Xing Liu;Li. Xiao;Biaohua Chen
中科院分区：
文献类型：
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作者：
Zhigang Lei;Chengna Dai;Xing Liu;Li. Xiao;Biaohua Chen
对于离子液体(ILS)，由于其适用于热力学性质的预测，该模型最近变得非常流行。这项工作是我们的工作的继续，我们的研究延伸到了ILS的体系中，该模型的群参数。33个主基团和53个亚基团的新IL基团被添加到当前的UNIAC参数矩阵中。通过COSMO计算得到了离子液体的基团表面积和体积参数，通过关联不同温度下离子液体中溶质无限稀释时的活度系数，得到了离子液体的基团二元相互作用参数ANM和AMN。该模型的预测结果比Cosmo-RS模型的预测结果更准确，可用于识别离子液体的分子结构与分离性能之间的一般关系。
The UNIFAC model has recently become very popular for ionic liquids (ILs) because of its applicability for prediction of thermodynamic properties. This work is a continuation of our studies on the extension of group parameters of the UNIFAC model to systems with ILs. The new IL groups for 33 main groups and 53 subgroups were added into the current UNIFAC parameter matrix. The parameters of group surface area and volume for ILs were obtained by the COSMO calculation, while the group binary interaction parameters, anm and amn, were obtained by means of correlating the activity coefficients of solutes at infinite dilution in ILs at different temperatures exhaustively collected from literature by the end of 2011. The predicted results of UNIFAC model are more accurate than those of the COSMO-RS model so that it can be used for identifying the general relationship between molecular structure of ILs and separation performance for the separation of liquid mixtures with ILs.