Effect of layer charge density and cation concentration on sorption behaviors of heavy metal ions in the interlayer and nanopore of montmorillonite: A molecular dynamics simulation
文献类型：期刊论文
| 作者 | Zhang, Wei1,2,4; Li, Jiang-Shan1,2; Chen, Shan-Xiong1; Huang, Kang1,4; Luo, Li-Jiao2,3; Tong, Kai-Wen1,4; Guo, Jian-Hua1,4; Li, Shi-Chang1,4; Zhang, Rui1,4; Dai, Zhang-Jun1 |
| 刊名 | COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS
 |
| 出版日期 | 2023-01-20 |
| 卷号 | 657期号:-页码:- |
| ISSN号 | 0927-7757 |
| 关键词 | Interlayer and nanopore Layer charge Cation ?s concentration Montmorillonite Molecular dynamics simulations |
| 英文摘要 | 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. |
| 学科主题 | Chemistry |
| 语种 | 英语 |
| 出版者 | ELSEVIER |
| WOS记录号 | WOS:000889498200002 |
| 源URL | [http://119.78.100.198/handle/2S6PX9GI/35357]  |
| 专题 | 中科院武汉岩土力学所 |
| 作者单位 | 1.State Key Laboratory of Geomechanics and Geotechnical Engineering, Institute of Rock and Soil Mechanics, Chinese Academy of Sciences, Wuhan 430071, China 2.IRSM-CAS/HK PolyU Joint Laboratory on Solid Waste Science, Wuhan 430071, China 3.Institute of Soil and Water Conservation, Chinese Academy of Science & Ministry of Water Resources, Yangling 712100, China 4.University of Chinese Academy of Sciences, Beijing 100049, China |
| 推荐引用方式 GB/T 7714 | Zhang, Wei,Li, Jiang-Shan,Chen, Shan-Xiong,et al. Effect of layer charge density and cation concentration on sorption behaviors of heavy metal ions in the interlayer and nanopore of montmorillonite: A molecular dynamics simulation[J]. COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS,2023,657(-):-. |
| APA | Zhang, Wei.,Li, Jiang-Shan.,Chen, Shan-Xiong.,Huang, Kang.,Luo, Li-Jiao.,...&Dai, Zhang-Jun.(2023).Effect of layer charge density and cation concentration on sorption behaviors of heavy metal ions in the interlayer and nanopore of montmorillonite: A molecular dynamics simulation.COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS,657(-),-. |
| MLA | Zhang, Wei,et al."Effect of layer charge density and cation concentration on sorption behaviors of heavy metal ions in the interlayer and nanopore of montmorillonite: A molecular dynamics simulation".COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS 657.-(2023):-. |
入库方式： OAI收割
来源：武汉岩土力学研究所
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