The alignment of dichroic dyes in a nematic liquid crystal: a molecular dynamics investigation

ABSTRACT

The absorption properties of a dye molecule depend on its orientation relative to the light source. Thus the ability to predict how well a particular dye aligns with a liquid crystal host will improve the design of smart materials. One measurement of this alignment is the order parameter, which can be calculated from molecular dynamics simulations. The results for three dyes are presented here. The orientation of the long molecular axis of the dye relative to the liquid crystal director can range from perpendicular to parallel, with the dyes studied having an average order parameter of the dye similar to the average order parameter of the host.

Graphical Abstract

KEYWORDS:

• Liquid crystals
• guest–host interactions
• dyes
• molecular dynamics simulations
• 5CB
• benzothiadiazole

Disclosure statement

No potential conflict of interest was reported by the authors.

Additional information

Funding

We would like to thank Merck KGaA for funding this work.