A MOLECULAR DYNAMICS SIMULATION STUDY OF Fe-CONTAINING PALYGORSKITE

被引：1
|
作者：
Lu, Zhijun [1 ]
Zhou, Jinhong [1 ]
Lu, Xiancai [1 ]
机构：
[1] Nanjing Univ, Sch Earth Sci & Engn, State Key Lab Mineral Deposits Res, Nanjing 210023, Jiangsu, Peoples R China
来源：
CLAYS AND CLAY MINERALS | 2021年 / 69卷 / 04期
基金：
中国国家自然科学基金;
关键词：
Fibrous clay mineral; Iron; Molecular dynamics simulation; Palygorskite; X-RAY-DIFFRACTION; HYDRATION PROPERTIES; COMPUTER-SIMULATION; LAYER-CHARGE; WATER; SMECTITE; DIFFUSION; SEPIOLITE; ENERGETICS; STABILITY;
D O I：
10.1007/s42860-021-00144-7
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
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.
引用
收藏
页码：399 / 405
页数：7
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