文献类型：期刊文献

英文题名：Vaporization enthalpy prediction of ionic liquids based on back-propagation artificial neural network

作者：Ji, Changzheng[1];Shi, Zhaochong[1];Zheng, Yichao[1];Wang, Weike[1];Shi, Jialin[1];Peng, Changjun[1];Liu, Honglai[1]

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

年份：2026

卷号：7

期号：3

起止页码：343

外文期刊名：GREEN CHEMICAL ENGINEERING

收录：EI(收录号：20251418187890);WOS:【ESCI(收录号:WOS:001721260600001)】；

基金：This research was financially sponsored by the National Natural Science Foundation of China, China (Nos. 22078086 and 22378111) .

语种：英文

外文关键词：Ionic liquids; Vaporization enthalpy; Quantitative structure-property relationships; Back-propagation artificial neural networks; COSMO-SAC

摘要：Vaporization enthalpy ( vapH) is a fundamental thermodynamic property of ionic liquids (ILs). Accurate prediction of vaporization enthalpy relies on appropriate mathematical models grounded in precise experimental measurements. The quantitative structure-property relationship (QSPR) model, a key semi-empirical approach, could predict physicochemical properties based on the molecular structure of a substance. However, accurately predicting vaporization enthalpy and adequately describing the molecular structure of ILs remain significant challenges for this model. In this study, we used the cavity volume and charge density distribution area at specific intervals, derived from the conductor-like screening model for segment activity coefficient (COSMO-SAC) method, as molecular descriptors. Utilizing the developed descriptors, we constructed an improved QSPR model ( vapH-ANN) to predict the vaporization enthalpy of ILs across a broad temperature range, employing the backpropagation artificial neural network (BP-ANN) algorithm. The dataset for our model consists of 3150 data points for 148 ILs within a temperature range of 298-631.86 K. Overall, the results show that the proposed vapH-ANN model, which treats ILs as "ion pairs", can accurately predict the vapH of ILs across various temperatures.