锂离子进入碳纳米管端口速度的分子动力学模拟

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.

Molecular dynamics simulation of average velocity of lithium iron across the end of carbon nanotube

The velocity of lithium iron across the entrance of carbon nanotube V_Li is an important factor for the charge performance of lithium iron battery. The molecular dynamics simulation is adopted to evaluate the effects of control factors which include electric strength, functional group type, the diameter of carbon nanotube and temperature. By the L¹⁶(4⁵) orthogonal array method, the simulations are carried out. The order of influences of control factors is electric filed intensity > functional group > diameter > temperature. Within the ranges of the control factors studied in this work, V_Li increases with increasing the diameter of carbon nanotube and electric field strength. V_Li decreases with successively modifying the functional groups at the end of carbon nanotube into -H, -OH, -NH₂ and -COOH. With the increasing of temperature, V_Li first increases then decreases, but on the whole its change is not big.
Keywords： molecular dynamics carbon nanotube velocity of lithium ion control factors