(83e) Computational Chemistry Design of Liquid Crystal-Based Chemoresponsive Systems with Increased Water Tolerance
In this presentation, we present computational models to simulate the effect of humidity on potential liquid crystal-based chemical sensors. Using experimental data, we validate descriptors that can indicate the sensitivity of liquid crystal-based systems towards high relative humidity. Based on our models, we have identified new previously unknown liquid crystal molecules that can have higher water tolerance than traditional liquid crystal molecule 4-cyano-4â-pentylbiphenyl (5CB). Motivated by our calculations, we have successfully synthesized the predicted molecules and tested their chemo-responsiveness in humid environment. Our experimental results have confirmed our theoretical predictions about increased water tolerance while the detection of DMMP is still possible. These results indicate the importance of close collaboration between theory and experiments to facilitate the progress in complex liquid crystal material design for chemoresponsive applications.
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