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锂离子进入碳纳米管端口的速度V Li是影响锂离子电池充电性能的重要因素.采用分子动力学模拟方法,研究了直径、温度、电场强度和端口改性官能团四种因子对其影响.运用正交实验方法,分析得出了各因子及其不同水平的影响规律.结果表明,四种因子的影响力度由大到小依次为:电场强度、官能团类型、碳纳米管直径和温度.在本文的模拟条件下,随着电场强度和碳纳米管直径的增大,V Li逐渐增加,且在电场强度下的增幅会更显著;碳纳米管端口官能团分别改性为氢原子(—H),羟基(—OH),氨基(—NH2)以及羧基(—COOH)时,V Li会逐步降低;随着温度的增大,V Li先增加后减小,但整体波动偏幅不大.
The velocity of lithium ions entering the carbon nanotube port V Li is an important factor affecting the charging performance of lithium-ion batteries. The effects of four factors of diameter, temperature, electric field strength and port-modified functional groups are studied by molecular dynamics simulation. Orthogonal experimental method was used to analyze the influence of each factor and its different levels.The results showed that the influence of the four factors in descending order were electric field strength, functional group type, carbon nanotube diameter and temperature.In this paper, V Li increases with the increase of electric field strength and carbon nanotube diameter, and the increase will be more significant under the electric field strength. The functional groups at the carbon nanotube port are modified to hydrogen atoms (-H) (LiOH), hydroxyl (-OH), amino (-NH2) and carboxyl (-COOH), V Li will gradually decrease. With the increase of temperature, V Li increases first and then decreases, but the overall fluctuation amplitude is not large.