分子模拟技术在高岭石研究中的应用进展

摘要/Abstract

摘要： 高岭石是长石和其他硅酸盐矿物天然蚀变的产物,是一种不含水的铝硅酸盐矿物,其层状晶体结构使之具有优异的物理化学性能,从而得到广泛的应用。分子模拟技术是一种能在微观层面研究物质性质的科学方法,在材料科学研究中具有重要的作用。本文综述了分子模拟技术的基本原理和近年来该技术在高岭石开发应用中的研究进展,主要包含高岭石的理化性质、高岭石的掺杂改性对理化性质的影响、高岭石对离子/分子的吸附性能规律以及高岭石在矿产开发领域中的一些应用实例。根据高岭石的性质特点和实际需要,探讨了高岭石的吸附特性规律,高岭石的改性开发对吸附特性的影响以及理论指导在开发矿产资源方面的应用。

关键词: 高岭石, 分子模拟, 吸附, 改性, 密度泛函理论, 蒙特卡罗

Abstract: Kaolinite is the product of natural alteration of feldspar and other silicate minerals. It is a kind of aluminosilicate mineral without water content. Its layered crystal structure makes it have excellent physical and chemical properties and it is wide used. Molecular simulation technology is a scientific research method which studies the properties of materials at the micro level and plays an important role in the research of materials science. This paper summarized the basic principle of molecular simulation technology and the application progress of this technology in the development and research of kaolinite in recent years, mainly including the physical and chemical properties of kaolinite, the influence of doping modification of kaolinite on physical and chemical properties, the law of ion/molecular adsorption of kaolinite, and some application examples of kaolinite in the field of mineral development. According to the characteristics and practical needs of kaolinite, the adsorption characteristics of kaolinite, the influence of kaolinite modified development on adsorption characteristics, and the application of theoretical guidance in mineral development were explored.

Key words: kaolinite, molecular simulation, adsorption, modification, density functional theory, Monte Carlo

中图分类号:

TD985

杨有威, 罗玉霞, 张青青, 王春英. 分子模拟技术在高岭石研究中的应用进展[J]. 硅酸盐通报, 2022, 41(1): 153-161.

YANG Youwei, LUO Yuxia, ZHANG Qingqing, WANG Chunying. Application Progress of Molecular Simulation Technology in Kaolinite Research[J]. BULLETIN OF THE CHINESE CERAMIC SOCIETY, 2022, 41(1): 153-161.

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