Molecular dynamics simulation of the thermal properties of nanoscale polymer particles

Kazuhiko Fukui, Bobby G. Sumpter, Mike D. Barnes, Donald W. Noid, Joshua U. Otaigbe

    Research output: Contribution to journalArticlepeer-review

    22 Scopus citations

    Abstract

    Molecular dynamics simulations for nanometer scale polyethylene (PE) particles generated with up to 12000 atoms are presented to gain insight into some thermodynamic properties of ultra fine polymer powders. By computing molecular volume and total energy as a function of temperature, we obtained melting point, glass transition temperature, and heat capacity. The results of our simulations predict an interesting reduction of the melting point in comparison with the PE bulk system.

    Original languageEnglish
    Pages (from-to)38-45
    Number of pages8
    JournalMacromolecular Theory and Simulations
    Volume8
    Issue number1
    DOIs
    StatePublished - Jan 1999

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