What Can DP Do too? | DP Aids in the Study of Microscopic Reaction Mechanisms of Vanadium Removal from Crude Titanium Tetrachloride by Aluminum
Recently, the research team of Professor Chen Xiumin from the National Engineering Research Center for Vacuum Metallurgy, Kunming University of Science and Technology, in collaboration with DeepSeek, has achieved research on the microscopic reaction mechanism of vanadium removal from crude titanium tetrachloride by aluminum addition through a new method of artificial intelligence-driven scientific research (AI for Science). This study utilized the Deep Potential Molecular Dynamics (DPMD) simulation method to efficiently explore the reaction mechanism of vanadium removal by aluminum addition at the nanosecond time scale and the spatial scale of tens of thousands of atoms. Theoretical simulation analysis and experimental research show that the vanadium removal reaction is a synergistic mechanism of reduction and complexation reactions. In the Al-Cl₂-TiCl₄-VOCl₃ system, the reduction process forms polynuclear complexes with aluminum, titanium, and vanadium as central atoms bridged by Cl and O atoms. These polynuclear complexes, catalyzed by AlCl₃, convert VOCl₃ into VOCl₂ and VCl₃ through the exchange and transfer of Cl and O atoms in two reaction pathways. In this study, DPMD provides a new means to understand specific reactions from a microscopic perspective. The study of this reaction mechanism not only helps with the recycling and utilization of vanadium resources but also provides a theoretical basis and innovative ideas for the optimization and improvement of vanadium removal reagents.
Paper Link:https://j1q.cn/zbEVYBDj