Growth Pathway and Precursor States in Single Lamellar Crystallization: MD Simulations

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• 作者：Chuanfu Luo ; Jens-Uwe Sommer
• 刊名：Macromolecules
• 出版年：2011
• 出版时间：March 22, 2011
• 年：2011
• 卷：44
• 期：6
• 页码：1523-1529
• 全文大小：951K
• 年卷期：v.44,no.6(March 22, 2011)
• ISSN：1520-5835

文摘

Large-scale and long-time molecular dynamics (MD) simulations are carried out to study the growth pathway of a single polymer crystal from an entangled dense melt via self-seeding. Using the concept of lifetime of individual stems, we can identify two stages of crystallization. The stem length increases linearly with its lifetime at the first stage (precursor stage) while it increases logarithmically at the following stage (thickening stage). Folds are created at the precursor stage, and refolding events are statistically irrelevant. This analysis concurs with the direct observation of a precursor zone around the growth front as defined by orientational order of segments. Precursor states can be identified as bundles of short stems which do not cover the growth front densely.