Molecular Dynamics Simulation for the Mechanical Properties of CNT/Polymer Nanocomposites

被引：0
|
作者：
Yang, Seunghwa
Cho, Maeghyo
机构：
来源：
TRANSACTIONS OF THE KOREAN SOCIETY OF MECHANICAL ENGINEERS A | 2007年 / 31卷 / 02期
关键词：
Molecular Dynamics Simulatione; Carbon Nanotube; Nanocomposites;
D O I：
10.3795/KSME-A.2007.31.2.237
中图分类号：
TH [机械、仪表工业];
学科分类号：
0802 ;
摘要：
In order to obtain mechanical properties of CNT/Polymer nano-composites, molecular dynamics simulation is performed. Overall system was modeled as a flexible unit cell in which carbon nanotubes are embedded into a polyethylene matrix for N 6 T ensemble simulation. COMPASS force field was chosen to describe inter and intra molecular potential and bulk effect was achieved via periodic boundary conditions. In CNT-polymer interface, only Lennard-Jones non-bond potential was considered. Using Parrinello-Rahman fluctuation method, mechanical properties of orthotropic nano-composites under various temperatures were successfully obtained. Also, we investigated thermal behavior of the short CNT reinforced nanocomposites system with predicting glass transition temperature.
引用
收藏
页码：237 / 244
页数：8
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