Crystallization of polymer chains induced by graphene： Molecular dynamics study

The present work is devoted to a study of the molecular mechanisms of the crystallization of polymer chains induced by graphene by using molecular dynamics （MD） simulations. From the atomic configuration translation, the number distri- bution of the atoms, and the order parameter S, the crystallization process can be summarized in two steps, the adsorption and the orientation. By analyzing the diffusion properties of the polymer chains, we find that a graphene substrate has a great adsorption for the polymer molecules and the polymer molecules need more time to adjust their configurations. Therefore, the adsorption step and the orientation step are highly cooperative.     

Coalescence between Cu57 and Cu5s clusters at a room temperature： molecular dynamics simulations

Three coalescence processes of Cu57-Cu57, Cu57-Cu58, and Cu5s Cu58 clusters at 300 K are investigated by employing molecular dynamics simulations. According to the evolutions of mean square displacement and local atom packing, the coalescence process can be separated into three stages including an approaching stage, a coalescing stage, and a coalesced stage. The simulations show that the coalescence processes and the formed products are sensitive to the respective initial structures of, and the relative configuration between, the two coalescing icosahedron-based clusters.