Fe is a common substituent in palygorskites (Plg), but its effect on the microscopic properties is unclear. In the current study, molecular dynamics (MD) simulations were carried out to investigate the effect of Fe on the properties of the nano-pores in Plg. The structures and dynamics of water and Na⁺ ions in the pores were computed by analyzing the MD trajectories. The results revealed that for both Fe-containing and ordinary Plg, zeolitic water molecules can diffuse into the pores with very low mobility whereas Mg-coordinated water fails to escape. Na⁺ ions show no obvious diffusivity because they are fixed above the Si–Osix-membered rings. Detailed comparison indicates that Fe-substitution has no significant influence on the pore properties of Plg.

Fe 是坡缕石 (Plg) 中的常见取代基，但其对微观性质的影响尚不清楚。在目前的研究中，进行了分子动力学 (MD) 模拟以研究 Fe 对 Plg 中纳米孔性质的影响。通过分析MD轨迹计算孔隙中水和Na ⁺离子的结构和动力学。结果表明，对于含 Fe 和普通 Plg，沸石水分子可以以非常低的流动性扩散到孔隙中，而 Mg 配位水则无法逸出。Na ⁺离子没有明显的扩散性，因为它们固定在 Si-Osix 元环上方。详细比较表明，Fe 取代对Plg 的孔隙性质没有显着影响。