Improvement of molecular dynamics simulation method applied to nematics doped with racemic metal complexes

ABSTRACT

In order to carry out MD simulations for the racemic system consisting of two different enantiomers of a chiral ruthenium complex and nematic liquid crystal molecules accurately, we here proposed modified force field parameters for the chiral dopant. The validity of the modified parameter was confirmed by performing MD simulations for pure ruthenium complex system at crystalline state. MD simulations for the racemic system of Δ- and Λ-isomers of the chiral dopant molecule and nematic solvent molecules led to the accurate and precise determination of the helical twisting power of the chiral dopant.

KEYWORDS:

• Molecular dynamics
• helical twisting power
• metal complex

Acknowledgments

The computations were performed using Research Center for Computational Science, Okazaki, Japan.

Funding

This work was supported by JSPS KAKENHI, Grant-in-Aid for Young Scientists (B), Grant Number 16K21353. This work was also financially supported by Kitasato University Research Grant for Young Researchers and Futaba Denshi Foundation.