In Silico Interactome of a Room-Temperature Ferroelectric Nematic Material

Abstract

The ferroelectric nematic (NF) phase, characterised by the combination of orientational and polar order, offers unique properties that are challenging to replicate in other systems. Understanding the molecular structure requirements for generating the NF phase is crucial for the design of new materials with enhanced properties. This study investigates UUQU-4-N, a room-temperature NF material, using fully atomistic molecular dynamics simulations. UUQU-4-N does not spontaneously form an apolar nematic phase in silico, but exhibits a stable polar nematic configuration akin to the NF phase. The polar order remains significant and near saturation throughout the simulations. The study also examines the cylindrical pair correlation functions, providing insights into the preferred pairing modes and intermolecular interactions which we can then attribute to specific molecular features. We then simulate structural variants of UUQU-4-N, highlighting the potential for developing further examples of near-room-temperature ferroelectric nematic materials via the manipulation of the fluorination pattern, variations in terminal chain length, and replacement of the difluoromethyleneoxy linker.