Computational modeling of functional, structural and biological materials and processes

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Materials are at the core in meeting society's economic , communications, environment, medical, energy, and transportation needs. Discoveries such as synthetic polymers and composites materials supported by fundamental material science, have lead to new breakthrough technologies in many economic sectors. In the last decade, using the new discipline of computational science, modern materials science and engineering have accelerated and refined the discovery of new materials and processes. Trial-and-error protocols prove increasingly uneconomical and are being replaced by much faster and cost-efficient approaches. Computational material science is now the essential tool, discovery engine and key innovation force in predicting properties, optimizing material processes and enhancing product performance. This proposal uses computational material science to investigate the formation and function of devices and materials based on polymers and liquid crystals. Liquid crystals are functional materials used in displays and biosensors, due to their unique optical response. Liquid crystals order is widely present in biological materials such as membranes , spider silk, and DNA. Liquid crystals have orientational and partial positional order and hence arise during crystal nucleation in semi-flexible polymers. This research seeks to contribute to fundamental science and engineering applications of four material systems based on the efficient and cost-effective methodology of computational material science: 1. Liquid crystal based protein sensors; 2. Sensor and actuator properties of biomembranes;3. Polymer-dispersed liquid crystal electro-optical materials for display applications; 4. Crystal nucleation in semi-flexible polymers. The common theme in these integrated four projects is the presence of liquid crystallinity. The role of orientational order ranges from functional (biosensor, bio-membranes polymer-dispersed liquid crystals) to structural (crystal nucleation, membrane elasticity). Device, material and process modeling will help design better sensors and displays, contribute to the understanding of mechano-transduction in biological membranes, and to crystal nucleation in polymers.