Density gradient theory for interfacial tension calculations

Density gradient theory is a popular framework for interfacial tension calculations which plays an important role in many products and processes when more than one phase is involved, since it is a theoretically sound, consistent and computationally affordable approach.

In this project, we will develop efficient algorithms for solving the density gradient theory, in its predictive manner as well as the correlative format, for interfacial tension calculations.

The density gradient theory is extensively evaluated for its capability by applying it into various systems with combinations of different thermodynamic models (PR, CPA and PC-SAFT).

We have found that the limitation of the predictive version, and proposed a new predictive approach with comparable performance while avoiding potential numerical problems.

A general algorithm based on a direct optimization method has been developed with a comparable efficient as solving the predictive version.

The application, analysis and evaluation of these developments against more complex systems are under-going. A MATLAB-based tool is available for this development.


Xiaodong Liang
Associate Professor
DTU Chemical Engineering
+45 45 25 28 77