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

非技术描述：该项目旨在加速化学响应材料的发现和部署，该材料基于与金属表面连接的液晶，当接触到目标小(气相)分子时，能够产生光学输出。该项目将开发的液晶材料类别具有很高的技术潜力，因为它们能够感知对一系列化工、执法、国防和医药至关重要的特定有机分子。以前开发这类材料的努力因需要进行大量艰苦的实验而受阻。相比之下，该项目中提出的方法学将利用电子结构计算、新分子合成和先进材料表征的迭代周期来改进这三个方面，从而加速实现化学响应液晶。更广泛地说，该项目将有助于培训精通新的、加速的材料部署范例的下一代劳动力，以快速设计和开发功能材料。领导该项目的跨学科调查团队将开发新的教学材料以及新的方案，用于公共宣传努力和参与代表不足的群体。团队领导有创业精神的记录，参与该项目的学生和博士后研究员将在技术部署的创业方法方面得到指导。技术描述：该项目旨在通过专注于工业上重要的分析物(例如，NO、Cl2和ClO2)，沿着材料开发连续体移动化学响应型液晶(CLCs)，这些分析物与金属阳离子结合很弱，因此无法通过使用以前的CLC设计进行检测。具体地说，通过迭代改进电子结构计算、有机合成和热物理性能测量，该团队寻求开发一种基于液晶与定制金属和合金表面相互作用的令人兴奋的新型CLCs。该项目的一个关键方面是，它旨在利用广泛研究金属和合金的表面科学和催化界以及尚未研究金属和合金的软物质界的思想汇聚，创造新的刺激响应材料类别。预计将向表面科学界反馈有机配体对金属和合金表面性质的影响。这项工作还将推进合成方法，导致功能有机介元在金属和合金界面具有量身定制的相互作用。该团队的努力将通过与美国国家数据库接口的数据管理来整合，从而通过促进科学和工业界访问数据和元数据来为国家基础设施做出贡献。该奖项反映了NSF的法定使命，并通过使用基金会的智力优势和更广泛的影响审查标准进行评估，被认为值得支持。

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.