On the effects of assuming flow profiles in nonequilibrium simulations

Jerome Delhommelle; J. Petravic; Denis J. Evans

doi:10.1063/1.1623178

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 journal › Article › peer-review

34 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 language	English
Pages (from-to)	11005-11010
Number of pages	6
Journal	Journal of Chemical Physics
Volume	119
Issue number	21
DOIs	https://doi.org/10.1063/1.1623178
Publication status	Published - 1 Dec 2003

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On the effects of assuming flow profiles in nonequilibrium simulations

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