Molecular dynamics simulation for mechanical properties of CNT/Polyethylene composites

摘要：

The pull-out process of the carbon nanotube from polyethylene was simulated by molecular dynamics method. A model of a carbon nanotube in polyethylene was established. In the simulation, Adaptive intermolecular Reactive Empirical Bond Order(ARIEBO) potential was adopted to describe the interaction of C-C and C-H in the carbon nanotube and polymer, and Leonard-Jones pair potential was used to describe the interaction between the carbon nanotube and polymer; NVT ensemble was adopted in the whole simulation and Nose-Hoover method was used to control the temperature at absolute zero, which avoided the influence induced by thermal activation; Verlet algorithm was used to solve molecular dynamics equations in the procedure of simulation. The deformation and forces on interfaces between the carbon nanotube and polymer was analyzed by simulating the process of pulling-out of the carbon nanotube from polyethylene.

关键词： carbon nanotube molecular dynamics potential function polyethylene

作者: Liu Jia Yang Qingsheng

作者单位: Dept.of Engineering Mechanics,Beijing University of Technology,Beijing 100124,China

会议类型: 国际会议

会议名称: The 8th China International Nanoscience and Technology Symposium(2009第八届中国国际纳米科技湘潭研讨会Cinsts09)

会议地点: 湖南湘潭

会议语种:英文

页码: 1-6

在线出版日期: 2009-10-23（万方平台首次上网日期，不代表论文的发表时间）