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 CH2 groups. Our simulations show that the orientationally ordered structure at low temperature is formed from a random structure at high temperature by a sudden cooling. The essentially extended chains form a monolayer structure with a hexagonal packing. From detailed analyses of the local and global orientational order, it is found that the formation of the global orientational order as well as the growth of the local ordered regions proceeds stepwise. [S0031-9007(97)05205-8].