Structure and dynamics of Cs+ in kaolinite: Insights from molecular dynamics simulations
| Autor: | Xuewen Xu, Lin Yang, Yaolin Zhao, Zhongcun Chen, Chunli Liu |
|---|---|
| Rok vydání: | 2020 |
| Předmět: |
General Computer Science
Chemistry Diffusion General Physics and Astronomy 02 engineering and technology General Chemistry 010402 general chemistry 021001 nanoscience & nanotechnology 01 natural sciences 0104 chemical sciences Turn (biochemistry) Computational Mathematics Molecular dynamics chemistry.chemical_compound Adsorption Mechanics of Materials Siloxane Kaolinite Physical chemistry General Materials Science 0210 nano-technology |
| Zdroj: | Computational Materials Science. 171:109256 |
| ISSN: | 0927-0256 |
| DOI: | 10.1016/j.commatsci.2019.109256 |
| Popis: | In the present study, the adsorption and diffusion behaviors of Cs+ in kaolinite are investigated by classical molecular dynamics (MD) simulations with the effects of concentration, temperature, and competing cations. The obtained results turn out that Cs+ adsorbs preferentially on siloxane surface in the form of inner- and outer-sphere surface complexes. The adsorption percent of Cs+ diminishes with increasing concentration. Elevating temperature facilitates the adsorption of Cs+, while introduction of foreign cations weakens the interaction between siloxane surface and Cs+. It is indicated that the diffusion coefficient of Cs+ increases remarkably as the temperature rises. Nevertheless, varying concentration and competing cations have only slight effects on diffusion coefficient of Cs+. The results presented here can provide valuable insights into the interaction mechanism between Cs+ and kaolinite basal surfaces. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
|
Full Text from ScienceDirect