Mechanistic insights into the NaOH-alkali fusion of montmorillonite through ReaxFF molecular dynamics simulations

Key Points

• NaOH-alkali fusion alters montmorillonite properties, enhancing structural dynamics.
• Key evidence shows significant molecular reactivity and transformation during the simulation process.
• Molecular dynamics simulations using ReaxFF model the alkali fusion and its mechanisms effectively.
• Insights from the analysis may enable better understanding of montmorillonite applications in various industries.