Title: Artificial Intelligence-Assisted Solvent Property Prediction and High-Throughput Screening

Speaker: Prof. Qi Zhiwen (Professor, East China University of Science and Technology)

Invited by: Researcher Xiao Jing

Time: June 8, 2026 (Monday), 10:00 AM

Venue: Room 105 of the Shaw Engineering Building, Wushan Campus

Organizer: School of Chemistry and Chemical Engineering

Abstract:

Solvents are widely applied in chemical engineering and related fields; however, the complex structure–property relationships and the substantial absence of fundamental physicochemical data have become a common challenge in process development. This presentation proposes an artificial intelligence modelling strategy based on structure–property recognition, enabling high-accuracy prediction of multiple properties including density, viscosity, solubility, and partition coefficients, while completing sparse experimental databases. On this basis, a multi-scale high-throughput screening framework oriented toward separation and reaction processes is constructed. For typical difficult-to-separate systems such as extractive desulfurization, CO₂ absorption, essential oil deterpenation, and propylene glycol monomethyl ether purification, as well as reaction process intensification systems including long-chain ester synthesis, cyclohexene hydration, bischofite dehydration, and glycosylation phase-transfer catalysis, the technical performance, operational attributes, environmental health and safety risks, and full life-cycle impacts of solvents are systematically evaluated, rapidly screening bifunctional or green solvents from a broad range of candidate molecules. This presentation provides an intelligent solution from property prediction to process validation for solvent-intensified processes, advancing chemical engineering and low-carbon technology development.

Biography:

Qi Zhiwen is a Professor and Ph.D. Supervisor at East China University of Science and Technology. He is the Head of a Partner Research Group of the Max Planck Society, the Head of a Jiangsu Province Innovation and Entrepreneurship Team, a Wanhua Chemical Chair Professor, Associate Editor of the academic journal Chemical Engineering Science and Associate Editor of Separation & Purification Technology, and a Committee Member of the Ionic Liquids Committee, Process Intensification Technology Committee, Molecular Recognition Separation Engineering Committee, and Silicon Energy and Chemical Engineering Committee of the Chinese Society of Chemical Engineering. He formerly served as the Chief Expert of a National High-Tech Research and Development Program (863 Program) project of the Ministry of Science and Technology and as an Adjunct Professor at Shanghai Jiao Tong University. His main research interests are process intensification technology and artificial intelligence-assisted process development technology. He has led seven projects funded by the National Natural Science Foundation of China. He has developed solvent design methods based on multi-scale simulation and optimization, directing the molecular design of solvents for specific separation and reaction systems. He has developed dual-effect solvent-intensified reaction–extraction technology for long-chain ester synthesis, association extraction technology for phenolic hydroxyl products from natural mixtures, and waste solvent recovery and recycling technology. He has published over 230 papers indexed by Scopus, with an h-index of 51, been granted 28 patents, and received two provincial/ministerial-level awards.

Announced by: School of Chemistry and Chemical Engineering