Molecular Simulation of Adsorption Characteristics of Pb<sup>2+</sup> and Zn<sup>2+</sup> in Modified Kaolinite

CHEN Shaohang; FANG Xiaohong; ZENG Fangui; LI Xiaojun

doi:10.3969/j.issn.1000-6532.2024.02.032

2024 No. 2

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Article navigation > Multipurpose Utilization of Mineral Resources > 2024 > 45(2): 201-206, 220

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CHEN Shaohang, FANG Xiaohong, ZENG Fangui, LI Xiaojun. Molecular Simulation of Adsorption Characteristics of Pb2+ and Zn2+ in Modified Kaolinite[J]. Multipurpose Utilization of Mineral Resources, 2024, 45(2): 201-206, 220. doi: 10.3969/j.issn.1000-6532.2024.02.032

Citation:

CHEN Shaohang, FANG Xiaohong, ZENG Fangui, LI Xiaojun. Molecular Simulation of Adsorption Characteristics of Pb²⁺ and Zn²⁺ in Modified Kaolinite[J]. Multipurpose Utilization of Mineral Resources, 2024, 45(2): 201-206, 220. doi: 10.3969/j.issn.1000-6532.2024.02.032

Molecular Simulation of Adsorption Characteristics of Pb²⁺ and Zn²⁺ in Modified Kaolinite

1.
Department of Earth Science & Engineering, Taiyuan University of Technology, Taiyuan 030024, Shanxi, China
2.
Key Laboratory of Interface Science & Engineering in Advanced Materials, Ministry of Education, Taiyuan University of Technology, Taiyuan 030024, Shanxi, China
3.
Key Laboratory of Geology of Coal and Coal Measure Gas, Shanxi Province, Taiyuan University of Technology, Taiyuan 030024, Shanxi, China

Received Date: 20 June 2022

Publish Date: 25 April 2024

Abstract

Abstract

This is an article in the field of mining engineering. In order to explore the adsorption mechanism of heavy metal ions Pb²⁺ and Zn²⁺ in kaolinite urea intercalation complex, molecular simulation was used to simulate Pb²⁺ and Zn²⁺ in single system and coexistence system at 268, 283, 298 K under constant pressure of 0.1 MPa. The results showed that when Pb²⁺ and Zn²⁺ were adsorbed separately, the adsorption capacity decreased with the increase of temperature, and the isosteric adsorption heat also had the same trend. The adsorption capacity and isosteric adsorption heat were Pb²⁺>Zn²⁺, and the self diffusion coefficient increased with the increase of temperature, and Zn²⁺>Pb²⁺; In the competitive adsorption, the change law was consistent with that of single adsorption, the adsorption capacity and isotherm of Pb²⁺ and Zn²⁺ were lower than those of the single adsorption, and the self diffusion coefficient was higher than that of the single adsorption, which indicated that there was competitive adsorption between them.
- Mining engineering /
- Kaolinite urea intercalation complex /
- Simulation calculation /
- Adsorption alone /
- Competitive adsorption

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References

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