文献类型：期刊文献

英文题名：Quantitative structure-property relationship for predicting the diffusion coefficient of ionic liquids

作者：Xiao, Yongjun[1];Song, Fan[1];An, Shuhao[1];Zeng, Fazhan[1];Xu, Yingjie[2];Peng, Changjun[1];Liu, Honglai[1]

机构：[1]East China Univ Sci & Technol, Sch Chem & Mol Engn, Shanghai 200237, Peoples R China;[2]Shaoxing Univ, Dept Chem, Shaoxing 312000, Peoples R China

年份：2022

卷号：349

外文期刊名：JOURNAL OF MOLECULAR LIQUIDS

收录：SCI-EXPANDED(收录号：WOS:000766127500008)、、EI(收录号：20220311462964)、Scopus(收录号：2-s2.0-85122645635)、WOS

基金：This research was financially sponsored by the National Natural Science Foundation of China (Nos. 22078086, 21776069 and 21978172).

语种：英文

外文关键词：Ionic liquid; Transport property; Self-diffusion coefficient; Mutual diffusion coefficient at infinite dilution; QSPR method

外文摘要：Quantitative structure-property relationship (QSPR) models can offer theoretical prediction of physicochemical properties of ionic liquids (ILs), and the exploration of molecular descriptors that reflect the structural characteristics of ILs is of primary importance for QSPR models. Here, three novel QSPR models, termed as Model I, Model II and D-B(infinity) - QSPR model, are developed to predict the diffusion coefficient of ILs by using conductor-like screening model for segment activity coefficient (COSMO-SAC) based descriptors. The established Model I matches well with the experimental data set for both cations and anions, as evidenced by the high values of the coefficient of determination (R-2) (greater than 0.95) in the training set and the testing set. Model II can be used to calculate the self-diffusion coefficients of ILs with a fixed anion of [NTf2], and the corresponding R-2 values are greater than 0.97 in the training set and the testing set. The mutual diffusion coefficients of ILs in water at infinite dilution (D-B(infinity)) can reliably be predicted by D-B(infinity) - QSPR model, which demonstrates excellent predictive power because of the high values of R-2 (greater than 0.97) in the training set and the testing set. In addition, the value of average absolute relative deviation (AARD) between experimental and calculated D-B(infinity) is 5.023% in the overall set. According to the afore-mentioned QSPR models, the diffusion coefficient of ILs is positively correlated with temperature and negatively correlated with the cavity volume of ion. (C) 2022 Elsevier B.V. All rights reserved.