文献类型：期刊文献

英文题名：An integrated ML model for the prediction of the melting points, phase diagrams, and eutectic points of the Type III and V deep eutectic solvents

作者：Jin, Dian[1];He, Haotian[1];Sun, Li[1];Zeng, Zuoxiang[1];Liu, Zhen[1]

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

年份：2025

卷号：306

外文期刊名：CHEMICAL ENGINEERING SCIENCE

收录：;EI(收录号：20250517787187);WOS:【SCI-EXPANDED(收录号:WOS:001414982700001)】；

基金：We thank the National Natural Science Foundation of China (22108072) . We acknowledge the supercomputer at the East China University of Science and Technology for its generous computing resources.

语种：英文

外文关键词：Deep eutectic solvents; COSMO-RS; Integrated model; Phase diagram prediction; Eutectic point prediction

摘要：The environmental impact of conventional solvents is a widely acknowledged problem. Consequently, there has been an increasing interest in deep eutectic solvents (DESs) as green alternatives to conventional solvents. Types III and V DESs are particularly prevalent. However, the large number of potential combinations poses a significant challenge in identifying optimal DESs for industrial applications. A crucial parameter here is the melting point, which directly influences the liquid window range of DES. In this work, we propose an integrated model comprised of a multilayer perceptron (MLP), multiple linear regression (MLR), support vector machine regression (SVR), K-nearest neighbor regression (KNN), and random forest regression (RFR) models, all assembled in a stacked configuration. Our integrated model leverages a comprehensive database of DES melting points (2315 data points) and COSMO-RS (Conductor-like screening model for real solvents) descriptors, facilitating accurate predictions and boosting overall model performance (R2 = 0.99, AARD = 1.2402 %). This integrated model reliably predicts DES melting points, phase diagrams, and eutectic points, serving as a robust tool for screening DESs and enhancing their industrial applications.