Computational engineering of advanced materials and devices based on functional, structural and biological liquid crystals

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The long term objectives are to use theory, modeling and simulation to discover and characterize key science and engineering principles that can be used to convert synthetic and biological liquid crystals into high performance functional and structural materials and devices that are at the core of society's challenges in energy, transportation, health, food, and environmental areas. The short term objectives of this proposal are to reveal the intermediate flow, self-assembly, evaporation and chemical processes, that generate responsive thin film materials and biocompatible structures. We study three material processes: (A) coatings to produce large scale "color-based" liquid crystal films for gas monitoring in laboratories, industries, public places, agricultural areas and smart packaging; (B) collagen film formation process that replicates Nature's plywood architecture found in plants, mammals, and crustaceans, creating a basis for biomimetic innovation and tissue engineering; (C) film casting of water-soluble liquid crystals that can be carbonized into vertically aligned highly reactive grapheme monolayers for nanotechnology, energy, biorecognition, and catalysis . The common thread is the liquid crystalline order during processing, enabling the molecular precursors to flow like liquids and orient like crystals. This liquid-crystal duality allows spiders, plants, and insects to transform proteins and sugars through self-assembly and flow into fibers, composites and adhesives of unmatched properties, and is leveraged here for technological innovation. The vision for this research encompasses four areas: (i) the precursors' mesophase ordering and their ability to generate responsive structures with a wide range of industrial and medical applications; (ii) mesophase film formation process, (iii) the transformation into film solid structures by: monomer cross-linking and phase separation for (A), solvent evaporation for (B), and carbonization for (C), and (iv) atomistic characterization of graphene monolayers. In summary, the objective of this proposal is to develop a platform for materials manufacturing innovation based on molecular level information , computational engineering and a synergistic approach between theory, computation and experiments.