Note on the number dependence of nonequilibrium molecular dynamics simulations of the viscosity of structured molecules

Rowley, Richard L.; Ely, James F.
March 1992
Journal of Chemical Physics;3/15/1992, Vol. 96 Issue 6, p4814
Academic Journal
Nonequilibrium molecular dynamics simulations have been performed for a system of 512 four-site models representing n-butane molecules. The results are compared to simulations previously reported for 125 molecules to check a recently reported number dependence in such simulations. A small system size dependence was observed at low shear rates, but the rheological behavior is not affected. Considerably greater certainty is obtained using larger systems.


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