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反应材料的发现和部署，该材料基于与金属表面界面的液晶，当暴露于目标小（气相）分子时能够产生光学输出。在这个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，国防和医学重要的特定有机分子。由于需要进行大量费力的实验，先前开发这类材料的努力受到阻碍。相比之下，本项目将要推进的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周期来改进该方法的所有三个方面，从而加速化学响应液晶的实现。更广泛地说，该项目将有助于培养下一代劳动力，他们精通一种新的、加速的材料部署范式，以实现功能材料的快速设计和开发。领导该项目的跨学科调查小组将开发新的教学材料以及新的公共宣传工作和参与代表性不足群体的计划。团队负责人有创业记录，参与该项目的学生和博士后将在技术部署的创业方法方面得到指导。技术描述：该项目旨在通过关注工业上重要的分析物（如NO、Cl2和ClO2），推动化学响应液晶（CLCs）沿着材料开发连续体发展，这些分析物与金属阳离子结合较弱，因此无法通过使用以前的CLC设计来检测。具体来说，通过对电子结构计算、有机合成和热物理性质测量的不断改进，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，它旨在利用表面科学和催化社区的思想融合，这些社区已经广泛研究了金属和合金，而软物质社区则没有，创造新的刺激反应材料类别。对表面科学界关于有机配体对金属和合金表面性能影响的反馈是预期的。这项工作还将推进合成方法，导致在金属和合金界面上具有定制相互作用的功能性有机介质。该小组的工作将通过与美国国家数据库接口的数据管理进行整合，从而通过促进科学和工业界对数据和元数据的访问，为国家基础设施做出贡献。该奖项反映了美国国家科学基金会的法定使命，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，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.