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

✍ Scribed by Xiaozhen Yang; Renyuan Qian

Publisher: John Wiley and Sons
Year: 1996
Tongue: English
Weight: 454 KB
Volume: 5
Category: Article
ISSN: 1022-1344
DOI: 10.1002/mats.1996.040050105

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✦ Synopsis

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 CH,) 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.

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