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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 32, Number 11
BKCSDE 32(11)
November 20, 2011 

Molecular Dynamics Simulation Studies of Viscosity and Diffusion of n-Alkane Oligomers at High Temperatures
Song Hi Lee
MD simulation, Diffusion, Viscosity, Friction, n-Alkane
In this paper we have carried out molecular dynamics simulations (MD) for model systems of liquid n-alkane oligomers (C12~C80) at high temperatures (~2300 K) in a canonical ensemble to calculate viscosity η, selfdiffusion constants D, and monomeric friction constant ζ. We found that the long chains of these n-alkanes at high temperatures show an abnormality in density and in monomeric friction constant. The behavior of both activation energies, Eη and ED, and the mass and temperature dependence of η, D, and ζ are discussed.
3909 - 3913
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