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，能够在暴露于目标小分子（气相）时产生光学输出。在该项目中开发的液晶材料具有很高的技术潜力，因为它们能够感知对一系列化学工业，执法，国防和医学具有重要意义的特定有机分子。先前开发这类材料的努力受到需要进行大量艰苦实验的阻碍。相比之下，该项目中的先进方法将使用电子结构计算，新分子合成和先进材料表征的迭代循环来改进该方法的所有三个方面，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、加速的材料部署模式的下一代劳动力，以快速设计和开发功能材料。领导该项目的跨学科调查人员团队将开发新的教学材料以及公共宣传工作和代表性不足群体参与的新计划。团队负责人有一个创业的记录，学生和博士后研究员参与这个项目将在创业的方法，以技术部署的指导。技术描述：这个项目的目的是移动化学响应液晶（CLC）沿着材料开发的连续性，通过专注于工业上重要的分析物（例如，NO、Cl2和ClO2），其与金属阳离子弱结合，因此不能通过使用先前的CLC设计检测到。具体来说，通过电子结构计算、有机合成和热物理性质测量的迭代改进，该团队试图开发一种令人兴奋的新型CLC，其基础是液晶与定制金属和合金表面的相互作用。该项目的一个关键方面是，它旨在利用来自表面科学和催化社区的思想融合，这些社区广泛研究了金属和合金，而软物质社区则没有，以创造新的刺激响应材料。反馈到表面科学界的有机配体对金属和合金表面性能的影响是预期的。这项工作还将推进合成方法，导致功能性有机介晶在金属和合金界面具有定制的相互作用。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对数据和元数据的访问来促进国家基础设施。该奖项反映了NSF的法定使命，并通过使用基金会的知识价值和更广泛的影响审查标准进行评估而被认为值得支持。

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.