“Surface tension calculations with the density gradient theory”
By
Xiaodong Liang
Abstract:
It is a century long practice to apply the same model to the bulk phases and the interface to gain thermodynamic consistency. The density gradient theory is a popular candidate of the framework for such a dream. It seems to be a theoretical sound and computational affordable approach. In this presentation, how to use the density gradient theory to calculate the surface tension will be discussed in details, along with basic thermodynamic equations. This approach has been applied to many systems, and it will be shown in this presentation the applications to hydrocarbons and associating fluids. The numerical failures of this approach will also be covered, and a strategy will be proposed to avoid the numerical failures.