Towards first-principles molecular design of liquid crystal-based chemoresponsive systems.

ABSTRACT: Nematic liquid crystals make promising chemoresponsive systems, but their development is currently limited by extensive experimental screening. Here we report a computational model to understand and predict orientational changes of surface-anchored nematic liquid crystals in response to chemical stimuli. In particular, we use first-principles calculations to evaluate the binding energies of benzonitrile, a model for 4'-pentyl-4-biphenylcarbonitrile, and dimethyl methylphosphonate to metal cation models representing the substrate chemical sensing surface. We find a correlation between these quantities and the experimental response time useful for predicting the response time of cation-liquid crystal combinations. Consideration of charge donation from chemical species in the surface environm

SUBMITTER: Roling LT 

PROVIDER: S-EPMC5097134 | biostudies-literature | 2016 Nov

REPOSITORIES: biostudies-literature