温压条件下不同含水高岭石对NH<sub>4</sub><sup>+</sup>吸附的分子模拟

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Abstract In order to study the microscopic situation of NH₄⁺ adsorption by kaolinite, kaolinite models with different hydration degrees of 4×2×1 were constructed after the convergence test of kaolinite monocytes by Material Studio software. The theoretical calculation and adsorption experiment of the model cell were carried out by using the methods of quantum mechanics and classical mechanics. The results showed that the stable structure model of kaolinite is obtained (error < 2%) under the conditions of exchange correlation functional GGA-PW91, K point 4×3×2 and truncation energy 600eV. The adsorption of NH₄⁺ by kaolinite was obviously affected by temperature. With the increase of temperature, the adsorption capacity decreases gradually, which was consistent with the experimental results. The kinetic results showed that the adsorption type was mainly physical adsorption, and the adsorption forces were Van der Waals force and Coulomb force. The research results were helpful to supplement the research on the kaolinite properties and have a guiding role in the control of ammonia nitrogen pollution in soil of rare earth mines.

Key words： kaolinite molecular simulation adsorption NH₄⁺ influencing factors

Received: 10 January 2022

PACS:	X53
	TD985

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	YANG You-wei
	WANG You-lin
	LUO Yu-xia
	LIU Xin-qi
	GUO Chang-sheng
	CHEN Ming
	WANG Chun-ying

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YANG You-wei,WANG You-lin,LUO Yu-xia等. Molecular simulation of NH₄⁺ adsorption by kaolinite with different water content under temperature and pressure[J]. CHINA ENVIRONMENTAL SCIENCECE, 2022, 42(8): 3720-3727.

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http://www.zghjkx.com.cn/EN/ OR http://www.zghjkx.com.cn/EN/Y2022/V42/I8/3720

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