Keywords

molecular dynamics, n-butane molecules

Abstract

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.

Original Publication Citation

Rowley, Richard L. and James F. Ely. "Note on the number dependence of nonequilibrium molecular dynamics simulations of the viscosity of structured molecules." The Journal of Chemical Physics 96 (1992): 4814-4815

Document Type

Peer-Reviewed Article

Publication Date

1992-03-15

Permanent URL

http://hdl.lib.byu.edu/1877/1464

Publisher

AIP

Language

English

College

Ira A. Fulton College of Engineering and Technology

Department

Chemical Engineering

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