MOLECULAR DYNAMICS SIMULATION OF CARBON NANOTUBE BASED SYSTEMS

【Author】

Zhu. ChangChun, Li Yan, Yao Zhenbua Dept. of electronic science and Tech., the school of electronic & information,Xi'an jiaotong univ.Xi'an, Shaanxi,10049, China

【Abstract】

<正> MDSIM was used to investigate the mechanical properties of varies molecules constructed from carbon nanotube and other carbon molecule. MDSIM is a software based on molecular dynamics. A modified version of REBO(Reaction Extended Bond Order) potential was used to model interatomic forces within each molecule. A Leonard-Jones 6-12 potential [Allen 87] was used for forces between molecules. By using the

【Keywords】

MOLECULAR DYNAMICS SIMULATION OF CARBON NANOTUBE BASED SYSTEMS;

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