In light of the special need of nano-engineering, an ultra-large scale and high-performance molecular dynamics（MD） simulation program was implemented. In many nano-engineering processes, the free boundary condition should be adopted. To meet this particular requirement, a pointer link and dynamic array data structures were employed so that both reliability and accuracy of simulation could be ensured. Using this method, one could realize the MD simulation of the nano-engineering system consisting of several million atoms per single CPU.
ZHAO Jian-wei YIN Xing LIANG Shuai LIU Yun-hong WANG Dong-xu DENG Sheng-yuan HOU Jie
Due to the significant importance in many applications,the thermal stability of hollow gold nano-particles has been studied theoretically by using ultra-large molecular dynamics simulation. By changing the nano-particle size while keeping the aspect ratio constant,it was found that the large gold nano-particle has better thermal stability than the small ones.
