文献类型：期刊文献

英文题名：Computer-Aided Molecular Design of Ionic Liquids as Advanced Process Media: A Review from Fundamentals to Applications

作者：Song, Zhen[1];Chen, Jiahui[1];Cheng, Jie[1];Chen, Guzhong[1];Qi, Zhiwen[1]

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

年份：2023

卷号：124

期号：2

起止页码：248

外文期刊名：CHEMICAL REVIEWS

收录：;WOS:【SCI-EXPANDED(收录号:WOS:001150633700001)】；

基金：This work is supported by the National Natural Science Foundation of China (NSFC) under the grants of 22208098, 22278134, and 21CAA01709.

语种：英文

摘要：The unique physicochemical properties, flexible structural tunability, and giant chemical space of ionic liquids (ILs) provide them a great opportunity to match different target properties to work as advanced process media. The crux of the matter is how to efficiently and reliably tailor suitable ILs toward a specific application. In this regard, the computer-aided molecular design (CAMD) approach has been widely adapted to cover this family of high-profile chemicals, that is, to perform computer-aided IL design (CAILD). This review discusses the past developments that have contributed to the state-of-the-art of CAILD and provides a perspective about how future works could pursue the acceleration of the practical application of ILs. In a broad context of CAILD, key aspects related to the forward structure-property modeling and reverse molecular design of ILs are overviewed. For the former forward task, diverse IL molecular representations, modeling algorithms, as well as representative models on physical properties, thermodynamic properties, among others of ILs are introduced. For the latter reverse task, representative works formulating different molecular design scenarios are summarized. Beyond the substantial progress made, some future perspectives to move CAILD a step forward are finally provided.