Molecular Dynamics Simulation Studies of Viscosity and Diffusion of n-Alkane Oligomers at High Temperatures

Bulletin of the Korean chemical society

Song Hi Lee¹ 

关键词: MD simulation;    Diffusion;    Viscosity;    Friction;    n-Alkane;   

DOI  :  

学科分类：化学（综合）

来源: Korean Chemical Society

【 摘 要 】

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.

【 授权许可】

Unknown