Molecular Dynamics Simulation of Structural Formation of Short Polymer Chains

"Molecular dynamics simulations are carried out to study the structural formation of 100 short polymer chains, each of which consists of 20 CH_2 groups. Our simulations show that the orientationally ordered structure at 400 K is formed from a random structure at 700 K by cooling. The essentially extended chains form a monolayer structure with a hexagonal packing. It is ascertained that the formation of the ordered structure proceeds stepwise in connection with the manner in which the local ordered regions grow. The stepwise behavior is also found in the time variation of the van der Waals energy.