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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 24, Number 11
BKCSDE 24(11)
November 20, 2003 
 
Title
 Viscosity and Diffusion Constants Calculation of n-Alkanes by Molecular Dynamics Simulations
Author
 Song Hi Lee, Taihyun Chang
Keywords
 MD simulation, Viscosity, Diffusion, n-Alkanes
Abstract
 In this paper we have presented the results for viscosity and self-diffusion constants of model systems for four liquid n-alkanes (C12, C20, C32, and C44) in a canonical ensemble at several temperatures using molecular dynamics (MD) simulations. The small chains of these n-alkanes are clearly ee 2>/6g 2>>1, which leads to the conclusion that the liquid n-alkanes over the whole temperatures considered are far away from the Rouse regime. Calculated viscosity η and self-diffusion constants D are comparable with experimental results and the temperature dependence of both η and D is suitably described by the Arrhenius plot. The behavior of both activation energies, Eη and ED, with increasing chain length indicates that the activation energies approach asymptotic values as n increases to the higher value, which is experimentally observed. Two calculated monomeric friction constants ζ and ζD give a correct qualitative trend: decrease with increasing temperature and increase with increasing chain length n. Comparison of the time auto-correlation functions of the end-toend vector calculated from the Rouse model for n-dodecane (C12) at 273 K and for n-tetratetracontane (C44) at 473 K with those extracted directly from our MD simulations confirms that the short chain n-alkanes considered in this study are far away from the Rouse regime.
Page
 1590 - 0
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