DMREF: Collaborative Research: Accelerated Design and Deployment of Metal Alloy Surfaces for Chemoresponsive Liquid Crystals

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Non-technical Description: This project seeks to accelerate the discovery and deployment of chemically-responsive materials, based on liquid crystals interfaced with metal surfaces, that are capable of generating optical outputs when exposed to targeted small (gas phase) molecules. The class of liquid crystalline materials to be developed in this project have high technological potential due to their ability to sense specific organic molecules of importance to a range of chemical industries, law enforcement, defense, and medicine. Prior efforts to develop this class of materials were hampered by the need to perform large numbers of laborious experiments. In contrast, the methodology to be advanced in this project will use iterative cycles of electronic structure computations, syntheses of new molecules and advanced materials characterization to improve all three aspects of the approach, and thus accelerate the realization of chemically-responsive liquid crystals. More broadly, the project will contribute the training of a next generation workforce versed in a new, accelerated materials deployment paradigm for rapid design and development of functional materials. The transdisciplinary team of investigators leading the project will develop new instructional materials as well as new programs for public outreach efforts and engagement of underrepresented groups. The team leaders have a record of entrepreneurism, and students and postdoctoral fellows engaged in this project will be mentored in entrepreneurial approaches to technology deployment.Technical Description: This project aims to move chemoresponsive liquid crystals (CLCs) along the materials development continuum by focusing on industrially important analytes (e.g., NO, Cl2 and ClO2) that bind weakly to metal cations and thus cannot be detected through use of previous CLC designs. Specifically, through iterative improvement of electronic structure calculations, organic synthesis, and thermophysical property measurements, the team seeks to develop an exciting new class of CLCs based on interactions of liquid crystals with tailored metal and alloy surfaces. A key aspect of this project is that it aims to exploit a convergence of ideas from the surface science and catalysis communities, which have extensively studied metals and alloys, and the soft matter community, which has not, to create new classes of stimuli-response materials. Feedback into the surface science community on the effects of organic ligands on metal and alloy surface properties is anticipated. The work will also advance synthetic methodology leading to functional organic mesogens that possess tailored interactions at metal and alloy interfaces. The efforts of the team will be integrated by data management that interfaces to US national databases, thus contributing to national infrastructure by promoting access to data and metadata for the scientific and industrial community.This award reflects NSF's statutory mission and has been deemed worthy of support through evaluation using the Foundation's intellectual merit and broader impacts review criteria.