Publications Details

Calculating solvation forces and adsorption in complex geometries with a finite element-nonlocal density functional theory method

Douglas Frink, L.J.; Salinger, A.G.

Density functional theories (DFT) for inhomogeneous fluids have been used profitably to study the structure of fluids near surfaces, and to predict solvation forces, adsorption isotherm, and a variety of surface induced phase transitions. However, in nearly all cases, only geometries with 2 symmetry planes (e.g. fluid near a uniform planar interface or a fluid in a uniform cylindrical pore) have been considered. In this paper the authors discuss the generalization of the DFT to cases with either one or no symmetry planes. They present their computational approach, as well as results for charged cylindrical polyelectrolytes and planar surfaces with inhomogeneous chemistry.