Molecular Dynamics Simulation of Chain-Molecule Systems : Distribution of Conformational Defects

概要

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Molecular dynamics simulations are carried out to study the conformational defects in the orientationally ordered structures of short chain molecules and a single polymer chain. Our simulations show that the orientationally ordered structure is formed from a random configuration by cooling. There exist no fold surfaces in the orientationally ordered structure of short chain molecules while fold surfaces exist in the ordered structure of a single polymer chain. From detailed analyses of the conformational defects, we find that, in the case of short chain molecules, the double gauche defects with the same sign (…tg^+tg^+t…) are predominantly located at the chain ends and the kink defects (…tg^+tg^-t…), which do not cause serious deformation of chain molecules, can exist even at the chain interiors. On the other hand, in the case of a single polymer chain, several types of the conformational defects which give rise to large deformation of a polymer chain, such as the double gauche defects with the opposite sign (…tg^+g^-t…), can be observed in the fold surfaces.
2000-04-28