Molecular dynamics study of structure formation of a single polymer chain by cooling Original Research Article

Structure formation of a single polymer chain with 500 methylene groups is investigated by means of a molecular dynamics simulation. We find that the folded orientationally ordered structure is formed at a low temperature by gradual stepwise cooling or by quenching from a random configuration at a higher temperature. It is also found that the global orientational order grows in a gradual manner in the case of gradual stepwise cooling, whereas it grows in a stepwise manner in the case of quenching.