Crystal Growth in Polyethylene by Molecular Dynamics: The Crystal Edge and Lamellar Thickness

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7 Citations (Scopus)

Abstract

We carried out large-scale atomistic molecular dynamics simulations to study the growth of twin lamellar crystals of polyethylene initiated by small crystal seeds. By examining the size distribution of the stems - straight crystalline polymer segments - we show that the crystal edge has a parabolic profile. At the growth front, there is a layer of stems too short to be stable, and new stable stems are formed within this layer, leading to crystal growth. Away from the edge, the lengthening of the stems is limited by a lack of available slack length in the chains. This frustration can be relieved by mobile crystal defects that allow topological relaxation by traversing through the crystal. The results shed light on the process of polymer crystal growth and help explain initial thickness selection and lamellar thickening.

Original languageEnglish
Pages (from-to)4865-4873
Number of pages9
JournalMacromolecules
Volume51
Issue number13
DOIs
Publication statusPublished - 10 Jul 2018
MoE publication typeA1 Journal article-refereed

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Polyethylene
Crystallization
Crystal growth
Molecular dynamics
Polyethylenes
Crystals
Polymers
Crystal defects
Seed
Crystalline materials
Computer simulation

Cite this

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title = "Crystal Growth in Polyethylene by Molecular Dynamics: The Crystal Edge and Lamellar Thickness",
abstract = "We carried out large-scale atomistic molecular dynamics simulations to study the growth of twin lamellar crystals of polyethylene initiated by small crystal seeds. By examining the size distribution of the stems - straight crystalline polymer segments - we show that the crystal edge has a parabolic profile. At the growth front, there is a layer of stems too short to be stable, and new stable stems are formed within this layer, leading to crystal growth. Away from the edge, the lengthening of the stems is limited by a lack of available slack length in the chains. This frustration can be relieved by mobile crystal defects that allow topological relaxation by traversing through the crystal. The results shed light on the process of polymer crystal growth and help explain initial thickness selection and lamellar thickening.",
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Crystal Growth in Polyethylene by Molecular Dynamics : The Crystal Edge and Lamellar Thickness. / Verho, Tuukka (Corresponding Author); Paajanen, Antti; Vaari, Jukka; Laukkanen, Anssi.

In: Macromolecules, Vol. 51, No. 13, 10.07.2018, p. 4865-4873.

Research output: Contribution to journalArticleScientificpeer-review

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T1 - Crystal Growth in Polyethylene by Molecular Dynamics

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AU - Verho, Tuukka

AU - Paajanen, Antti

AU - Vaari, Jukka

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