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本文采用分子动力学方法,研究了基团修饰后形变碳纳米管的水分子通过性和离子选择性.结果表明,形变碳纳米管的短径与修饰基团的种类、修饰率及修饰位置有关.不同粗细碳纳米管均存在临界短径,小于临界短径的形变碳纳米管具有对氯离子和钠离子的选择性,同时水分子通过速率与本征碳纳米管相比未明显变小.分析系统平均力势表明,离子选择性来源于不同短径碳纳米管管口的通过势垒.对于实际制备中较宽孔径分布的碳纳米管,可以通过基团修饰等方法调控其短径,提高其离子选择性.
In this paper, molecular dynamics method was used to study the water molecule passability and ion selectivity of the modified MWCNTs. The results showed that the short diameter of CNTs was related to the type, modification rate and position of the modification groups All of the carbon nanotubes with different diameters have critical short diameter, and the carbon nanotubes with less than the critical short diameter have the selectivity to chloride and sodium ions, while the passing rate of water molecules is not obviously smaller than the intrinsic carbon nanotubes. The analysis of the average force of the system shows that the ion selectivity is derived from the pass barrier of the CNTs with different short-diameter carbon nanotubes. For the wide distribution of carbon nanotubes in the actual preparation, the short- Improve its ion selectivity.