Development of the weighted correlation approach and the application in studies of liquid states
Within the framework of the density functional theory (DFT), a weighted correlation approach (WCA) was developed in order to obtain the density distributions of an inhomogeneous fluid. It resulted in a formally exact expression, by means of the concept of a weighted pair correlation function, used to evaluate the change of the single-particle direct correlation function of the system relative to that of a reference state. When combining this approach with the fundamental measure theory (FMT) for practical study of the structural and thermodynamic properties of a charged hard-sphere fluid subjected to a spatially varying, external potential, it was found that the resulted FMT/WCA approach is superior to the typical DFT approaches and even it has an advantage over the anisotropic, hyper-netted chain approaches.
In this project, we wish to consummate and then apply the newly developed FMT/WCA approach in the studies of liquid states, to explore e.g. the effect of the heterogeneous surface charge distribution of the colloidal particles on the structural and thermodynamic properties of an electric double layer. The applicability of the FMT/WCA approach into e.g. a non-restrictive primitive model, an extreme case where zero surface charge may be involved, or systems that are not too dilute when the ionic diameter goes to zero, will also be investigated and analyzed.
PhD student
Zhao Wang
Principal supervisor
Assoc. Prof. Longcheng Liu
Industrial financier
Swedish Nuclear Fuel and Waste Management Company (SKB)