Crystallization of cross-linked polyethylene by molecular dynamics simulation

    Research output: Contribution to journalArticleScientificpeer-review

    2 Citations (Scopus)

    Abstract

    The crystallization of polymers is not, despite its importance in science and engineering, entirely understood due to the challenge of tracking the behavior of individual polymer chains in the crystallizing melt. However, increasing computational resources have brought the crystallization process within reach of molecular simulations, and several groups have published simulations of crystal nucleation and growth in polymers. Yet, these studies have focused on linear polymer chains, and no results have been reported on cross-linked polymers, which are common in everyday applications. Here, we perform molecular dynamics simulations of the homogeneous crystallization of cross-linked polyethylene at high undercooling. Large cross-link densities cause the crystallization to slow down and reduce the final degree of crystallization. As expected, cross-links are rejected from the crystals into the amorphous phase. We observe that at all cross-link densities the intercrystalline amorphous phase is characterized by a single distribution of free segment lengths (amorphous segments with no cross-links). The findings provide a basis for detailed computational studies of semi-crystalline cross-linked polymer systems.

    Original languageEnglish
    Pages (from-to)80-86
    Number of pages7
    JournalPolymer
    Volume171
    DOIs
    Publication statusPublished - 8 May 2019
    MoE publication typeA1 Journal article-refereed

    Fingerprint

    Polyethylene
    Crystallization
    Molecular dynamics
    Polyethylenes
    Polymers
    Computer simulation
    Crystals
    Undercooling
    Nucleation
    Crystalline materials

    Keywords

    • Cross-linking
    • Crystallization
    • Molecular dynamics
    • Polyethylene

    Cite this

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    title = "Crystallization of cross-linked polyethylene by molecular dynamics simulation",
    abstract = "The crystallization of polymers is not, despite its importance in science and engineering, entirely understood due to the challenge of tracking the behavior of individual polymer chains in the crystallizing melt. However, increasing computational resources have brought the crystallization process within reach of molecular simulations, and several groups have published simulations of crystal nucleation and growth in polymers. Yet, these studies have focused on linear polymer chains, and no results have been reported on cross-linked polymers, which are common in everyday applications. Here, we perform molecular dynamics simulations of the homogeneous crystallization of cross-linked polyethylene at high undercooling. Large cross-link densities cause the crystallization to slow down and reduce the final degree of crystallization. As expected, cross-links are rejected from the crystals into the amorphous phase. We observe that at all cross-link densities the intercrystalline amorphous phase is characterized by a single distribution of free segment lengths (amorphous segments with no cross-links). The findings provide a basis for detailed computational studies of semi-crystalline cross-linked polymer systems.",
    keywords = "Cross-linking, Crystallization, Molecular dynamics, Polyethylene",
    author = "Antti Paajanen and Jukka Vaari and Tuukka Verho",
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    Crystallization of cross-linked polyethylene by molecular dynamics simulation. / Paajanen, Antti; Vaari, Jukka; Verho, Tuukka.

    In: Polymer, Vol. 171, 08.05.2019, p. 80-86.

    Research output: Contribution to journalArticleScientificpeer-review

    TY - JOUR

    T1 - Crystallization of cross-linked polyethylene by molecular dynamics simulation

    AU - Paajanen, Antti

    AU - Vaari, Jukka

    AU - Verho, Tuukka

    N1 - Project 107371

    PY - 2019/5/8

    Y1 - 2019/5/8

    N2 - The crystallization of polymers is not, despite its importance in science and engineering, entirely understood due to the challenge of tracking the behavior of individual polymer chains in the crystallizing melt. However, increasing computational resources have brought the crystallization process within reach of molecular simulations, and several groups have published simulations of crystal nucleation and growth in polymers. Yet, these studies have focused on linear polymer chains, and no results have been reported on cross-linked polymers, which are common in everyday applications. Here, we perform molecular dynamics simulations of the homogeneous crystallization of cross-linked polyethylene at high undercooling. Large cross-link densities cause the crystallization to slow down and reduce the final degree of crystallization. As expected, cross-links are rejected from the crystals into the amorphous phase. We observe that at all cross-link densities the intercrystalline amorphous phase is characterized by a single distribution of free segment lengths (amorphous segments with no cross-links). The findings provide a basis for detailed computational studies of semi-crystalline cross-linked polymer systems.

    AB - The crystallization of polymers is not, despite its importance in science and engineering, entirely understood due to the challenge of tracking the behavior of individual polymer chains in the crystallizing melt. However, increasing computational resources have brought the crystallization process within reach of molecular simulations, and several groups have published simulations of crystal nucleation and growth in polymers. Yet, these studies have focused on linear polymer chains, and no results have been reported on cross-linked polymers, which are common in everyday applications. Here, we perform molecular dynamics simulations of the homogeneous crystallization of cross-linked polyethylene at high undercooling. Large cross-link densities cause the crystallization to slow down and reduce the final degree of crystallization. As expected, cross-links are rejected from the crystals into the amorphous phase. We observe that at all cross-link densities the intercrystalline amorphous phase is characterized by a single distribution of free segment lengths (amorphous segments with no cross-links). The findings provide a basis for detailed computational studies of semi-crystalline cross-linked polymer systems.

    KW - Cross-linking

    KW - Crystallization

    KW - Molecular dynamics

    KW - Polyethylene

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