Molecular Dynamics Simulation of the SmC Phase

Abstract

The smectic C phase of a family of calamitic rod-like chiral mesogens was investigated using all-atom molecular dynamics simulation. The studied molecules differ from each other by the orientation of an ester moiety inside the rigid core, the nature of an outboard dipole and the length of the external alkyl chains. Non-bonded potential energy are correlated to experimental mesomorphisms and binary phase diagrams. It is shown that the molecules with the most negative long-range Coulomb potential energy are those that exhibit the greatest ability to experimentally stabilize the smectic C phase.

Keywords:

• Liquid crystal
• smectic C
• molecular dynamics
• non-bonded potential
• experimental polymorphism

Acknowledgments

The computational resources were provided by Calcul Québec and Compute Canada. This work was supported by the Université de Sherbrooke, the Fonds Québécois de la Recherche sur la Nature et les Technologies (FQRNT), and the Natural Sciences and Engineering Research Council of Canada (NSERC).