MOLECULAR DYNAMICS SIMULATION OF POLYMER/CARBON NANOTUBE COMPOSITES

作     者：Sumit Sharma Rakesh Chandra Pramod Kumar Navin Kumar 

作者机构：Department of Mechanical Engineering Dr.B.R.Ambedkar National Institute of Technology School of Mechanical Materials & Energy Engineering (SMMEE) Indian Institute of Technology 

出 版 物：《Acta Mechanica Solida Sinica》 (固体力学学报（英文版）)

年 卷 期：2015年第28卷第4期

页      面：409-419页

核心收录：

学科分类：07[理学] 070205[理学-凝聚态物理] 08[工学] 0805[工学-材料科学与工程（可授工学、理学学位）] 0802[工学-机械工程] 0701[理学-数学] 0702[理学-物理学] 0801[工学-力学（可授工学、理学学位）] 

主　　题：nano-structures elasticity mechanical properties computational modeling 

摘      要：In this paper, we present classical molecular dynamics （MD） simulations of model polymer/CNT composites constructed by embedding a single wall （10,10） CNT into two different amorphous polymer matrices： poly（methyl methacrylate） and poly{（m-phenylene-vinylene）-co- [（2,5-dioctoxy-p-phenylene） vinylene]}, respectively, with different volume fractions. The simulation results support the idea that it is possible to use CNTs to mechanically reinforce an appropri- ate polymer matrix, especially in the longitudinal direction of the nanotube. The comparison of the simulation results with the macroscopic rule-of-mixtures for composite systems showed that for strong interfacial interactions, there can be large deviations of the results from the rule-of- mixtures. In order to verify this study, results obtained have been compared with those given by Elliott and Han （2007）.