Molecular Dynamics Simulation Of A Cyclic Siloxane Based Liquid Crystalline Material

We have used molecular dynamics (MD) to study the room temperature bulk phase behavior of a cyclic siloxane with a pentamethylcyclosiloxane core and bipheny1-4-allyloxybenzoate mesogens (BCS). This material exhibits thermotropic liquid crystalline behavior above 120 °C. Bonded and non-bonded interactions were considered and a molecular mechanics force field was used to model the structural anisotropy of the siloxane molecules. Molecular clusters...