Structure and Properties of Inter- and Intramolecularly Associating Molecules In An External Field

A theory for structure and properties of supramolecular assemblies must account for inter- and intramolecular association.  In this work, we describe a classical density functional theory (DFT) to predict the microstructure of telechelic polymers in an external field.  The theory extends a recent DFT for intermolecular association to include the competition with intramolecular association.  To test the theory, molecular simulations were performed for a system of tangent hard chain molecules with association sites on each end segment and thus can form both inter- and intramolecular bonds.  The performance of the theory is tested against simulation results for microstructure and extent of association for a confined system.