molecular dynamics, n-butane molecules
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
BYU ScholarsArchive Citation
Rowley, Richard L. and Ely, James F., "Note on the number dependence of nonequilibrium molecular dynamics simulations of the viscosity of structured molecules" (1992). Faculty Publications. 716.
Ira A. Fulton College of Engineering and Technology
© 1992 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics. The following article appeared in The Journal of Chemical Physics and may be found at http://link.aip.org/link/?JCPSA6/96/4814/1
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