On the effects of assuming flow profiles in nonequilibrium simulations

Jerome Delhommelle*, J. Petravic, Denis J. Evans

*Corresponding author for this work

    Research output: Contribution to journalArticlepeer-review

    33 Citations (Scopus)

    Abstract

    The effect of including an assumed flow profile in the simulation method was found to be dramatic. Two main types of artifacts when using a common NEMD simulation method were observed. First, unphysical steady state flow profiles for shear rates above 0.2, was found, culminating in the onset of a string phase. Second, it was shown that the actual temperature within the simulated system is much lower than the imposed value even at shear rates regarded as low and safe for molecular dynamics applications.

    Original languageEnglish
    Pages (from-to)11005-11010
    Number of pages6
    JournalJournal of Chemical Physics
    Volume119
    Issue number21
    DOIs
    Publication statusPublished - 1 Dec 2003

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