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<p>The flammability of aluminum powder limits its application as a vanadium removal reagent, but elucidating the mechanism of action to optimize the vanadium removal reagent is extremely challenging due to chlorination. In this paper, the deep potential energy molecular dynamics (DPMD) simulation method is used to efficiently explore the mechanism of vanadium removal reaction of aluminum powder on nanosecond time scale (4&#xa0;ns) and tens of thousands of atoms spatial scale. Theoretical and experimental studies show that vanadium removal reaction is a synergistic mechanism of reduction and complexation reaction. The reduction process forms a polynuclear complex with aluminum, titanium, and vanadium center atoms bridged by Cl and O atoms. These polynuclear complexes catalyzed by aluminum chloride convert VOCl<sub>3</sub> into VOCl<sub>2</sub> and VCl<sub>3</sub> through the exchange and transfer of Cl and O atoms in two reaction pathways. This study not only provides a new way to understand specific reactions from a microscopic perspective with the help of DPMD but also provides a theoretical basis for developing better vanadium removal reagents.</p> Graphical Abstract <p></p>

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Unveiling the Mechanism of Aluminum Removing Vanadium from Crude Titanium Tetrachloride Via Deep Potential Molecular Dynamics Simulation

  • 期刊论文

  • 发表日期：

    2025年5月8日

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  • Jie Zhou,
  • Yan Feng,
  • Xiumin Chen,
  • Enhao Zhang,
  • Huapeng Wu,
  • Yunmin Chen,
  • Haiguang Huang,
  • Jianjun Li,
  • Qian Yang

摘要

The flammability of aluminum powder limits its application as a vanadium removal reagent, but elucidating the mechanism of action to optimize the vanadium removal reagent is extremely challenging due to chlorination. In this paper, the deep potential energy molecular dynamics (DPMD) simulation method is used to efficiently explore the mechanism of vanadium removal reaction of aluminum powder on nanosecond time scale (4 ns) and tens of thousands of atoms spatial scale. Theoretical and experimental studies show that vanadium removal reaction is a synergistic mechanism of reduction and complexation reaction. The reduction process forms a polynuclear complex with aluminum, titanium, and vanadium center atoms bridged by Cl and O atoms. These polynuclear complexes catalyzed by aluminum chloride convert VOCl3 into VOCl2 and VCl3 through the exchange and transfer of Cl and O atoms in two reaction pathways. This study not only provides a new way to understand specific reactions from a microscopic perspective with the help of DPMD but also provides a theoretical basis for developing better vanadium removal reagents.

Graphical Abstract