Title: Nascent crystallization of a growing chain on a catalyst surface: A nonequilibrium molecular dynamics simulation study
Authors: Mao, Wei ×
Kong, Bin
Yang, Xiaozhen
Nies, Eric #
Issue Date: Jun-2008
Publisher: Amer chemical soc
Series Title: Journal of physical chemistry b vol:112 issue:22 pages:6753-6761
Abstract: The growing chain molecular dynamics (GCMD) simulation method, a new nonequilibrium molecular dynamics code, is proposed to simulate the polymer chain aggregation behavior during polymerization on a catalyst surface. We found that the growing chain crystallizes on the surface in two stages: the nucleation stage and the crystal growth stage. In the first part of the nucleation period, the short polymerizing chain first absorbs on the surface and can be in either an ordered or disordered structure. Still in the nucleation period, when the chain reaches a degree of polymerization, about 100 bonds, the chain folds into a stable nucleus on the substrate with 3-5 stems. In the crystal growth stage where the polymerization also proceeds, we observed a stem elongation process in combination with a chain folding process. In the stem elongation step, the number of stems in the nucleus remains constant, and all the stems expand together to a length of ca. 5-25 ns. In the subsequent chain folding step, the stem length decreases about 20 bonds within a period of ca. 0.1-0.5 ns. During chain growth, the elongation process and the folding process occur in an alternating and repeated fashion. The crystallization mechanism of the polymerizing chain was discussed.
ISSN: 1520-6106
Publication status: published
KU Leuven publication type: IT
Appears in Collections:Molecular Imaging and Photonics
Polymer Chemistry and Materials
× corresponding author
# (joint) last author

Files in This Item:

There are no files associated with this item.

Request a copy


All items in Lirias are protected by copyright, with all rights reserved.

© Web of science