A MOLECULAR DYNAMICS SIMULATION STUDY OF Fe-CONTAINING PALYGORSKITE

被引：0
作者：
Zhijun Lu
Jinhong Zhou
Xiancai Lu
机构：
[1] Nanjing University,State Key Laboratory for Mineral Deposits Research, School of Earth Sciences and Engineering
来源：
Clays and Clay Minerals | 2021年 / 69卷
关键词：
Fibrous clay mineral; Iron; Molecular dynamics simulation; Palygorskite;
D O I：
暂无
中图分类号：
学科分类号：
摘要：
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.
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页码：399 / 405
页数：6
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