Application of density functional theory in interfacial phenomena

Two different versions of nonlocal density functional theory (DFT), namely the Tarazona's DFT (TDFT) and Kierlik and Rosinberg's DFT (KRDFT) were applied to study various interfacial phenomena, such as physical adsorption and double-layer formation, where TDFT was used for single component system and KRDFT for mixtures. Based on TDFT, a method was established to characterize microporous, materials in terms of the pore size distribution (PSD). Utilizing the PSD information, TDFT and KRDFT were further applied to predict isosteric heats of adsorption of various single gases or binary mixtures adsorbed in a microporous carbon. The validity of the two approximations used in determining the isosteric heat of adsorption from the Clausius-Clapeyron equation was also examined by the TDFT model. Adsorption non-ideality such as the formation of an adsorption azeotrope was investigated in detail by KRDFT, and the KRDFT model was later extended to describe the double layer formation near a charged wall, based on a restrictive based on a restrictive primitive model.