压缩致碳纳米管坍塌现象:郞之万动力学模拟  

Squeezing Induced Collapse of Carbon Nanotubes:Langevin Dynamics Simulation

作　　者：周泽[1] 段志光[1] 刘咏松[1] 

机构地区：[1]浙江理工大学理学院,杭州310018

出　　处：《浙江理工大学学报（自然科学版）》2015年第6期877-881,共5页Journal of Zhejiang Sci-Tech University(Natural Sciences)

基　　金：国家自然科学基金项目(21274132)

摘　　要：采用动力学模拟方法,研究了单壁碳纳米管坍塌过程受碳纳米管直径、长度以及两条石墨烯板之间距离的影响。模拟实验结果表明:当保持碳纳米管直径、长度不变,而将板间距减小到一定大小时,碳纳米管会出现坍塌现象;然而随着板间距继续减小,超过某个定值时,碳纳米管坍塌现象会再次消失;针对不同的碳纳米管直径和长度,板间距均对应存在一个范围值,仅仅在这范围值内碳纳米管会出现坍塌;进一步,发现碳纳米管直径越大,坍塌速度越快,同时碳纳米管长度对坍塌速度并没有明显影响。在模拟计算中也验证了碳纳米管坍塌过程是一个能量释放的过程。该研究工作为碳纳米管相关纳米器件与纳米药物的定向运输提供了理论与模型基础。By using dynamics simulation,we studied the effects of carbon nanotube diameter D,length Land the distance Sbetween two graphene plates on collapsing process of single-wall carbon nanotube.Our simulations show that the collapse will appear when D and Lremain unchanged and Sdecreases to certain value;however,as Scontinues to decrease and exceeds a value,collapse of carbon nanotube will disappear again.Aiming at different Dand L,Shas corresponding range value.Only within such range,carbon nanotube will collapse;further,as Dincreases,collapse speed will rise;meanwhile,L has no significant effect on collapse speed.The simulation calculation also verifies collapsing process of carbon nanotube is an energy release process.This research provides theoretical and modeling basis for oriented transportation of nanometer devices related to carbon nanotube and nano-drugs.

关 键 词：分子动力学模拟 碳纳米管 坍塌 能量释放 

分 类 号：TB383[一般工业技术—材料科学与工程]