蒙脱石
吸附
纳米孔
水溶液中的金属离子
金属
分子动力学
材料科学
吸附
离子
化学物理
化学工程
电荷密度
无机化学
化学
物理化学
纳米技术
计算化学
复合材料
有机化学
冶金
物理
工程类
量子力学
作者
Wei Zhang,Jiangshan Li,Shan-Xiong Chen,Kang Huang,Li-Jiao Luo,Kaiwen Tong,Guo Jianhua,Shichang Li,Rui Zhang,Zhangjun Dai
标识
DOI:10.1016/j.colsurfa.2022.130553
摘要
Soil and ground water pollution by heavy metal is an identified global environment concern. Montmorillonite is widely adopted as an adsorbent used in retardation of heavy metals due to its excellent adsorption capacity, conveniency, and stability. However, the adsorption mechanism of heavy metal ions in the interlayer and nanopore of montmorillonite needs to be further studied. The classical grand canonical monte carlo (GCMC) and molecular dynamics (MD) simulations were performed to quantify the structural and dynamic properties of heavy metal ions in the interlayer and nanopore of montmorillonite (MMT). Two layer charge densities of MMT, two cation concentrations, and three typical heavy metal ions (Pb2+, Ba2+, and Cs+) were considered. With the increase of layer charge density, outer-sphere adsorption (OSA) was transformed into inner-sphere adsorption (ISA) for three heavy metal ions. The adsorption quantity increased with the increase of layer charge density and cation concentration. The calculated diffusion coefficients of three heavy metal caions in montmorillonite was bulk solution > nanopore > interlayer. The results and adsorption mechanism are helpful for understanding the natural processes of heavy metal ions in environment and developing more efficient remediation materials.
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