Project Abstract:

Carbon nanotube was discovered by S. Ijima in 1991, and was characterized by a lot of unique mechanical, electrical and optical properties. It has become a very active research field in recent years because of its potential applications in many areas. In this project molecular dynamics simulation method is adopted to study the mechanical, thermal properties and growth mechanism of carbon nanotubes and some new computation methods will be studied and parallelized algorithm will be developed as well. Parallelized molecular dynamics simulation software for carbon and silicon materials has been developed, and a fast and highly parallelizable neighbor list updating algorithm has been proposed and implemented in this software.