Computational modeling of functional, structural and biological materials and processes

材料是满足社会经济、通信、环境、医疗、能源和交通需求的核心。 在基础材料科学的支持下，合成聚合物和复合材料等发现在许多经济领域带来了新的突破性技术。在过去的十年中，利用计算科学的新学科，现代材料科学和工程加速和完善了新材料和工艺的发现。试错协议越来越不经济，正在被更快、更经济的方法所取代。计算材料科学现在是预测性能、优化材料工艺和提高产品性能的重要工具、发现引擎和关键创新力量。该提案使用计算材料科学来研究基于聚合物和液晶的器件和材料的形成和功能。液晶由于其独特的光学响应而被用作显示器和生物传感器的功能材料。 液晶有序广泛存在于生物材料中，如膜、蜘蛛丝和DNA。液晶具有取向和部分位置顺序，因此在半柔性聚合物中的晶体成核期间出现。 本研究旨在基于计算材料科学的有效和成本效益的方法，为四种材料系统的基础科学和工程应用做出贡献：1。基于液晶的蛋白质传感器; 2.生物膜的传感器和致动器特性;3.用于显示器应用的聚合物分散液晶电光材料; 4.半柔性聚合物中的晶体成核。这四个综合项目的共同主题是液晶性的存在。 取向顺序的作用范围从功能（生物传感器，生物膜聚合物分散液晶）到结构（晶体成核，膜弹性）。器件、材料和过程建模将有助于设计更好的传感器和显示器，有助于理解生物膜中的机械转导，以及聚合物中的晶体成核。

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.