Impact of charge distribution on the stability of ferroelectric nematic liquid crystals

This study explores the influence of charge distribution and molecular shape on the stability of ferroelectric nematic liquid crystalline phases through atomistic simulations of DIO molecules. We demonstrate the role of dipole-dipole interactions and molecular shape in achieving polar ordering by simulating charged and chargeless topologies, and analysing positional and orientational pair-distribution functions. The charged DIO molecules exhibit head-to-tail and side-by-side parallel alignments conducive to long-range polar order, whereas the chargeless molecules show no polar ordering. The 2D x-y cross-section of the correlation pair-distribution function shows that lateral local dipoles in the molecular structure are critical for the formation of the ferroelectric phase, highlighting the importance of charge asymmetry and electrostatic interactions in stabilizing long-range polar order.