Exploring The Interaction Of Functionalized Carbon Nanotubes With Liquid Crystals Via Molecular Dynamics

Abstract

Functionalized carbon nanotubes (F-CNTs) exhibit unique interactions with liquid crystal (LC) materials, making them potential candidates for advanced nanotechnology applications. This study employs molecular dynamics (MD) simulations to investigate the structural, dielectric, optical, and electro-optical properties of F-CNTs in a nematic LC environment using 4′-n-hexyl-4-biphenylcarbonitrile (6CHBT). We analyze the influence of different functional groups on CNT-LC interactions, order parameters, molecular alignment, and response to external electric fields. The results provide insight into the tunability of LC properties through nanomaterial integration.