Glass transition temperature and chain flexibility of ethylene-norbornene copolymers from molecular dynamics simulations

Paola Carbone, Arnaldo Rapallo, Massimo Ragazzi, Incoronata Tritto, Dino R. Ferro

    Research output: Contribution to journalArticlepeer-review

    Abstract

    Model chains of ethylene-norbomene copolymers were built up using the results of 13C NMR spectral analysis of copolymer samples synthesized with metallocene-based catalysts. Our models statistically reproduce the microstructure, composition, and tacticity of the copolymer chains of experimental samples. They were used to test if MD simulations are suitable to investigate the relationships between microstructure and macroscopic properties. In particular, MD simulations were applied to calculate the glass transition temperature and to study the chain flexibility by the analysis of ACF of specific virtual bonds. Plots of specific volume versus temperature computed for models of four copolymer samples having different microstructures and norbomene contents yield Tg values in good agreement with experiments. Moreover, comparison of the ACFs provides some qualitative indications about the relationship between chain stereochemistry and Tg. © 2006 WILEY-VCH Verlag GmbH & Co. KGaA.
    Original languageEnglish
    Pages (from-to)457-468
    Number of pages11
    JournalMacromolecular Theory and Simulations
    Volume15
    Issue number6
    DOIs
    Publication statusPublished - 19 Jul 2006

    Keywords

    • Ethylene-norbornene copolymers
    • Molecular dynamics
    • NMR
    • Stereospecific copolymers
    • Structure-property relations

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