Search

Molecular dynamics simulations are carried out to study structure formation of a single polymer chain with 500 CH2 groups. Our simulations show that the orientationally ordered structure is formed at a low temperature both by gradual stepwise cooling and by quenching from a random configuration at a higher temperature. The growth of the global orientational order proceeds in a gradual manner in the case of gradual stepwise cooling, whereas it proceeds in a stepwise manner in the case of quenching. The latter feature endorses the previously proposed hypothetical grand view of self-organization [e.g., see T. Sato, Phys. Plasmas 3, 2135 (1996)]: when a system is driven far from equilibrium, it will evolve to a more stable state in a stepwise fashion irrespective of its fundamental interaction forces. From the microscopic analysis of the structure formation process, we find the following characteristic features: (i) In the case of gradual stepwise cooling, the global orientational order grows gradually throug...

Molecular dynamics simulations are carried out to study the structure formation of 100 short chain molecules, each of which consists of 20 CH2 groups. Our simulations show that the orientationally ordered structure is formed from a random configuration by quenching. The global orientational order starts to increase suddenly after a certain duration and grow in a stepwise fashion afterwards. This behavior is also found in the growth process of the local orientationally-ordered domains. It is found from the microscopic analysis of the structure formation process, that parallel ordering of chain molecules starts to occur after the chain molecules stretch to some extent. From the analysis of the obtained orientationally ordered structure and the molecular mobility, we also find the following characteristic features: (i) The chain molecules are packed hexagonally at 400 K and the transition from the hexagonal phase toward the orthorhombic phase takes place as the temperature decreases. (ii) The gauche bonds in...

The structural formation of a single polymer chain with 500 CH2 groups is studied by the molecular dynamics simulations. Our simulations show that the bond-orientationally ordered structure at low temperatures is formed from a random-coil structure at high temperatures by a gradual stepwise cooling. From the radii of gyration and the bond-orientational order parameters, it is found that the anisotropy of a polymer chain also grows during the growth of the bond-orientational order. In the bond-orientationally ordered structure at low temperatures, 16 stems form a structure with deformed hexagonal symmetry and the stems in the outer layer have a tilted configuration. Furthermore, the gauche states are localized in the fold surface and the conformational states in the fold surface change more readily than those in the orientationally-ordered region.

A random walk model is formulated and examined which gives the correlated anomalous diffusion found in molecular dynamics simulations. The mean square displacement (MSD) shows a logarithmic behavior in one dimension. Corresponding Langevin equation is constructed by solving the inverse problem which gives a procedure to derive random impulse correlation from MSD function.