Surface-anchored nematic liquid crystals can undergo orientational changes in response to select chemical stimuli, presenting opportunities for the design of highly sensitive chemical sensors. We present an approach to materials design that combines theoretical predictions, synthesis, and experimental characterization and evaluation for the accelerated discovery of new sensor materials. Our previous work has shown that the surface-induced ordering of the liquid crystal 4-cyano-4’-pentylbiphenyl (5CB) depends strongly on the chemical functionality of the surface, and that an orientational change can be triggered by the presence of small molecules such as dimethyl methylphosphonate (DMMP).1-3 We developed a computational model for this process, based on quantum mechanics, showing that orientational changes can be predicted on the basis of the relative binding energies of the 5CB and DMMP to the metal cation-functionalized surfaces. In this presentation, we will describe the use of our computational model to design of new classes of liquid crystal-based sensor materials for detection of a wide range of small molecules, by varying the chemical functionalities of liquid crystals as well as the metal cations used in the metal surfaces. We present a number of promising candidate sensors for specific small molecules on the basis of their relative binding energies to metal cations. 1. Shah, R. R.; Abbott, N. L., Science 2001, 293, 1296. 2. Hunter, J.T.; Abbott, N.L., Applied Materials and Interfaces, 2013, 6, 2362 3. Yang, K. L.; Cadwell, K.; Abbott, N. L., Journal of Physical Chemistry B, 2004, 108, 20180.

Combining theory and experiment for designing liquid crystal-based chemical sensors

251st National Meeting (2016)

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