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Molecular dynamics simulation of the crystal nucleation behavior of a single chain touching a substrate surface
Author(s) -
Yang Xiaozhen,
Qian Renyuan
Publication year - 1996
Publication title -
macromolecular theory and simulations
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.37
H-Index - 56
eISSN - 1521-3919
pISSN - 1022-1344
DOI - 10.1002/mats.1996.040050105
Subject(s) - molecular dynamics , nucleation , zigzag , materials science , amorphous solid , isotropy , chain (unit) , surface (topology) , substrate (aquarium) , perpendicular , chemical physics , crystallography , crystal (programming language) , chemistry , computational chemistry , geometry , optics , physics , organic chemistry , computer science , mathematics , oceanography , astronomy , geology , programming language
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 2 ) 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.