Molecular dynamics simulation of the crystal nucleation behavior of a single chain touching a substrate surface

Molecular dynamics simulation has been used in exploring the crystal nucleation behaviour of a single chain touching a substrate surface. It shows that a polyethylene chain (980 CH₂) changed its overall shape from an isotropic coil to an oriented one in the case of touching a substrate surface of amorphous carbons at 300 K. Most repeats of the chain were aligned and ordered in a zigzag package. Surprisingly, the direction of the package is not parallel to the plane of the substrate, but almost perpendicular to it. This is in accordance with experimental observations.