锂离子进入碳纳米管改性端口速率分子动力学模拟-动力工程及工程热物理专业论文.docxVIP

重庆大学 重庆大学硕士学位论文 英文摘要 PAGE PAGE VI ABSTRACT Energy, as the foundation of economic development, is very important. The convenient and high efficient energy storage devices have become the key point and the main bottleneck of a product in the process of its innovation and development, and also in the new enrgy development. Amongst various energy and power batteries, rechargeable Li-ion batteries (LIB) are receiving more and more researches and applications. Electrode material, as the core component of the baterry, has a significant impact on the performance of the LIB. CNT(Carbon Nano Tube), with its unique structure, excellent electrical conductivity, strong mechanical strength and chemical stability, is the ideal material used to construct electrode for LIB. In consideration of that the morphology of CNT has a great influence on the performance of LIB, CNTs are often cut using physical and chemical methods, in order to change the geometry and surface structure. The cut ports will be add a large amount of functional groups on the places where the chemical bonds broken, such as hydrogen (-H), hydroxyl(-OH), amino(-NH2) and (-COOH) group. The topological structures and electronic cloud distribution of these functional groups will affect the lithium ion migration velocity. Using the molecular dynamics simulation method, the factors including the diameter of carbon nanotube, functional group type and its number on the port, have been chosen to study their effects on the mean axial velocity of lithium irons across the entrance of carbon nanotube VLi。 The simulation were performed by building four types of armchair single-walled carbon nanotubes with each diameter respectively being12.20?[CNT(9, 9)], 14.92 ?[CNT(11, 11)], 17.63 ?[CNT(13, 13)], 20.34 ?[CNT (15, 15)] and the length being 39.35 ? and solvated into lithium chloride aqueous solution of 5.6mol/L (LiCl). Firstly, the factors of the diameter of CNT, functional group type and its number on the port were investiga