Abstract
The ability of liquid crystal (LC) molecules to respond to changes in their environment makes them an
interesting candidate for thin film applications, particularly in bio-sensing, bio-mimicking devices, and
optics. Yet the understanding of the (in)stability of this family of thin films has been limited by the
inherent challenges encountered by experiment and continuum models. Using unprecedented largescale
molecular dynamics (MD) simulations, we address the rupture origin of LC thin films wetting a solid
substrate at length scales similar to those in experiment. Our simulations show the key signatures of
spinodal instability in isotropic and nematic films on top of thermal nucleation, and importantly, for the
first time, evidence of a common rupture mechanism independent of initial thickness and LC
orientational ordering. We further demonstrate that the primary driving force for rupture is closely
related to the tendency of the LC mesogens to recover their local environment in the bulk state. Our
study not only provides new insights into the rupture mechanism of liquid crystal films, but also sets the
stage for future investigations of thin film systems using peta-scale molecular dynamics simulations.
