화학공학소재연구정보센터
Journal of Physical Chemistry B, Vol.112, No.44, 13885-13897, 2008
Surface Tensions of Linear and Branched Alkanes from Monte Carlo Simulations Using the Anisotropic United Atom Model
The anisotropic united atoms (AUA4) model has been used for linear and branched alkanes to predict the surface tension as a function of temperature by Monte Carlo simulations. Simulations are carried out for n-alkanes (n-C5,n-C6,n-C7, and n-C10) and for two branched C7 isomers (2,3-dimethylpentane and 2,4-dimethylpentane). Different operational expressions of the surface tension using both the thermodynamic and the mechanical definitions have been applied. The simulated surface tensions with the AUA4 model are found to be consistent within both definitions and in good agreement with experiments.