Multi-Scale Approach for Designing New Ferroelectric Liquid Crystals with Nonlinear Optical Properties

Abstract

Macroscopic nonlinear optical (NLO) properties can arise due to the presence of a polar axis in chiral smectic C phases. A specific molecular design, based on a multi-scale approach, is suggested to induce valuable NLO responses. The design actually proceeds through two principal steps. Firstly, at the empirical design stage, one needs to propose a series of molecules with structures which fit the Boulder model. The second step, the rational design, corresponds to the multi-scale approach. ab initio and atomistic simulations are thus used to avoid difficulties in computing the distribution functions required to compare molecular and macroscopic NLO properties.

Keywords:

• Liquid crystal
• smectic C
• molecular dynamics
• hyperpolarizability
• sulfinate

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). The author thanks Pr. S. Lacelle for helpful discussions during the writing of the article.