molecular dynamics, alkanes, fluid viscosity
Nonequilibrium molecular dynamics simulations have been performed on model fluids representing eicosane isomers in order to investigate the effect of branching and side chain position on fluid rheology. A heterogeneous, united-atom model with 20 Lennard-Jones interaction sites located at carbon centers was used to model the fluids. Vibrations and bond rotations were frozen, but torsional rotation was included. It was found that viscosity increases significantly from the n-alkane structure to a branch on carbon 2, but the movement of the branch along the carbon backbone has a smaller increasing than decreasing effect. The size of the group in a branched position has a more substantial effect upon the viscosity.
Original Publication Citation
Lahtela, Maija, Mikko Linnolahti, TapaniÂ A. Pakkanen, and RichardÂ L. Rowley. "Computer simulations of branched alkanes: The effect of side chain and its position on rheological behavior." The Journal of Chemical Physics 18 (1998): 2626-263
BYU ScholarsArchive Citation
Rowley, Richard L.; Pakkanen, Tapani A.; Lahtela, Maija; and Linnolahti, Mikko, "Computer simulations of branched alkanes: The effect of side chain and its position on rheological behavior" (1998). All Faculty Publications. 649.
Ira A. Fulton College of Engineering and Technology
© 1998 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/?JCPSA6/108/2626/1
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