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

Luke T. Roling, Jessica Scaranto, Jeffrey A. Herron, Huaizhe Yu, Sangwook Choi, Nicholas L. Abbott and Manos Mavrikakis ()
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Luke T. Roling: University of Wisconsin-Madison
Jessica Scaranto: University of Wisconsin-Madison
Jeffrey A. Herron: University of Wisconsin-Madison
Huaizhe Yu: University of Wisconsin-Madison
Sangwook Choi: University of Wisconsin-Madison
Nicholas L. Abbott: University of Wisconsin-Madison
Manos Mavrikakis: University of Wisconsin-Madison

Nature Communications, 2016, vol. 7, issue 1, 1-7

Abstract: 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 environment is critical for obtaining agreement between theory and experiment. Our model may be extended to the design of improved chemoresponsive liquid crystals for selectively detecting other chemicals of practical interest by choosing appropriate combinations of metal cations with liquid crystals of suitable molecular structure.

Date: 2016
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Persistent link: https://EconPapers.repec.org/RePEc:nat:natcom:v:7:y:2016:i:1:d:10.1038_ncomms13338

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DOI: 10.1038/ncomms13338

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