Dual translocation pathways in smectic liquid crystals facilitated by molecular flexibility

Area of Science:

• Materials Science
• Condensed Matter Physics
• Physical Chemistry

Background:

• Smectic A liquid crystals (LCs) exhibit layered structures crucial for their unique properties.
• Understanding molecular translocation between these layers is key to controlling LC behavior.

Purpose of the Study:

• To investigate the mechanisms of molecular translocation in smectic A liquid crystals.
• To elucidate the role of molecular flexibility in translocation processes.

Main Methods:

• A realistic, coarse-grained computational model was employed.
• The model simulated a liquid crystal compound with a stiff azobenzene core and flexible tails.

Main Results:

• Two distinct translocation mechanisms were observed: one with significant molecular reorientation and another without.
• Translocation with reorientation is facilitated by transverse interlayer intermediates, enabled by molecular flexibility.
• Characteristic signatures in the Van Hove self-correlation function were identified for each mechanism.

Conclusions:

• Molecular flexibility in liquid crystals allows for diverse translocation pathways.
• The identified translocation mechanisms and their signatures provide a framework for experimental validation.
• This research deepens the understanding of molecular dynamics in smectic A liquid crystals.