Predicting nonpolymeric materials structure with real-space self-consistent field theory

Abstract

Polymer self-consistent field theory of the Edwards-Helfand kind is the state-of-the-art method for predicting the morphologies of block copolymer materials. The methodology of block copolymer self-consistent field theory is transported to classical density functional theory such that a wide range of self-consistent field theory tools can be applied to completely nonpolymeric materials, such as liquid crystal, molecular, or colloidal systems. This allows for the prediction of structure in nonpolymeric condensed matter systems without any prior knowledge of the possible phases, using calculations that take a fraction of the time needed for simulations. The approach is applied to a simple interaction site density functional theory representing adsorbed nitrogen molecules, and plastic crystal as well as herringbone phases are found in the phase diagram.