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

长期目标是使用理论，建模和仿真来发现和表征关键的科学和工程原理，这些原理可用于将合成和生物液晶转化为高性能功能和结构材料和设备，这些材料和设备是能源，运输，健康，食品和环境领域社会挑战的核心。本提案的短期目标是揭示产生反应性薄膜材料和生物相容性结构的中间流动、自组装、蒸发和化学过程。我们研究了三种材料工艺：(A)用于生产大规模“彩色”液晶膜的涂料，用于实验室、工业、公共场所、农业领域和智能包装的气体监测；(B)胶原膜形成过程，复制了植物、哺乳动物和甲壳类动物中发现的天然胶合板结构，为仿生创新和组织工程创造了基础；(C)水溶性液晶的薄膜铸造，可以碳化成垂直排列的高反应石墨烯单层，用于纳米技术、能源、生物识别和催化。共同的线索是加工过程中的液晶顺序，使分子前体像液体一样流动，像晶体一样定向。这种液晶的二元性使蜘蛛、植物和昆虫能够通过自我组装将蛋白质和糖转化为纤维、复合材料和粘合剂，它们具有无与伦比的性能，并在这里被用于技术创新。本研究的愿景包括四个领域：(i)前体的中间阶段排序及其产生具有广泛工业和医疗应用的响应结构的能力；（ii）中间相薄膜形成过程；（iii）通过单体交联和相分离(A)、溶剂蒸发(B)和碳化(C)转变成薄膜固体结构；（iv）石墨烯单层的原子表征。综上所述，本提案的目标是开发一个基于分子水平信息，计算工程和理论，计算和实验之间协同方法的材料制造创新平台。**********

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.**********