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.

New RM734-like fluid ferroelectrics enabled through a simplified protecting group free synthesis

“…This suggests that, whilst a terminal chain is beneficial for ‘classical’ non-polar nematics, it is not a requirement for the polar N F phase; and indeed the deleterious effect of long terminal chains on the stability of the N F phase is well known. 25,27,28,40,43,44 Crudely put, this reflects the origins of the N F phase being in electrostatic (dipole–dipole) forces, whereas the conventional nematics result from shape anisotropy.…”

An orthogonal coupling between liquid crystal layer polarization and externally applied electric field by an SSD liquid crystal

“…There is an approach using nematic ferroelectric liquid crystals for this purpose. [5][6][7][8][9][10][11] Obtaining direct and hard evidence of quadrupole momentum in a liquid crystal panel is not easy, however, it is reasonably assumed some phenomenological empirical result under well-organized experimental preparation would be conceivable. It is assumed that the minimum required phenomenological empirical result is complete in-plane only retardation switching during the whole the switching process of a liquid crystal with vertically applied electric field to the liquid crystal layer.…”

Polar nematic phases with enantiotropic ferro- and antiferroelectric behaviour

“…These exceptional properties hold potential for the development of unconventional soft matter applications. 26 The presented discoveries have become a stimulus for searching for new compounds and mixtures, 20,22,23,26,33,38–47 with the broadest possible range of the N F and/or N X phases, primarily exhibiting enantiotropic phase transitions. Nevertheless, until the previous year, all synthesized materials demonstrated the N F phase characterized by a monotropic nature, suggesting its potential thermodynamic metastability.…”