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

DMREF：协作研究：化学响应液晶金属合金表面的加速设计和部署

• 批准号: 1921722
• 负责人: Nicholas Abbott
• 金额: $ 60.7万
• 依托单位: Cornell University
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2019
• 资助国家: 美国
• 起止时间: 2019-10-01 至 2024-09-30
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=1921722&HistoricalAwards=false
• 关键词: DMREF; Collaborative; Research; Accelerated; Design

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.

非技术描述：基于与金属表面连接的液晶相结合的化学响应材料的发现和部署，该项目旨在加速和部署，这些材料能够在暴露于靶向的小（气相）分子时产生光输出。该项目中要开发的液晶材料类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，防御和医学的特定有机分子。需要进行大量费力实验的需要阻碍了开发此类材料的事先努力。相比之下，该项目中要采取的方法将使用电子结构计算的迭代周期，新分子的合成和高级材料表征，以改善方法的所有三个方面，从而加速化学反应性液体晶体的实现。从更广泛的角度来看，该项目将贡献培训下一代劳动力，专为快速设计和功能材料开发的新加速材料部署范式提供了培训。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新的公共外展工作计划和代表性不足的团体的参与。团队负责人有企业家主义的记录，从事该项目的学生和博士后研究员将以企业家的方式进行指导。技术描述：该项目旨在通过将材料延伸到工业上的弱点（例如，不在工业上的分析）（例如，clc和clo）（例如，cl2和clo）（例如22通过使用以前的CLC设计检测。具体而言，通过迭代改进电子结构计算，有机合成和热物理性能测量，该团队试图基于液晶与量身定制的金属和合金表面的液晶相互作用来开发令人兴奋的新类CLC。该项目的一个关键方面是，它旨在利用表面科学和催化群落的思想融合，这些群落对金属和合金进行了广泛研究，而尚未创建新类别的刺激性反应材料的软物质社区。预计对地表科学界对有机配体对金属和合金表面特性的影响的反馈。这项工作还将推进合成方法，从而导致具有金属和合金界面上具有量身定制相互作用的功能性有机中元。该团队的努力将通过与美国国家数据库相连的数据管理来集成，从而通过促进科学和工业社区的数据和元数据来为国家基础架构做出贡献。这项奖项反映了NSF的法定任务，并通过评估该基金会的智力功能和广泛的影响来评估NSF的法定任务。

项目成果

New room temperature nematogens by cyano tail termination of alkoxy and alkylcyanobiphenyls and their anchoring behavior on metal salt-decorated surface

烷氧基和烷基氰基联苯的氰基尾终止的新型室温线虫及其在金属盐修饰表面上的锚定行为

• DOI: 10.1080/02678292.2019.1662116
• 发表时间: 2019
• 期刊: Liquid Crystals
• 影响因子: 2.2
• 作者: Wang, Kunlun;Szilvási, Tibor;Gold, Jake;Yu, Huaizhe;Bao, Nanqi;Rai, Prabin;Mavrikakis, Manos;Abbott, Nicholas L.;Twieg, Robert J.
• 通讯作者: Twieg, Robert J.

Binding of Organophosphorus Nerve Agents and Their Simulants to Metal Salts

• DOI: 10.1021/acsami.0c05777
• 发表时间: 2020-07-08
• 期刊: ACS APPLIED MATERIALS & INTERFACES
• 影响因子: 9.5
• 作者: Gold, Jake;Szilvasi, Tibor;Mavrikakis, Manos
• 通讯作者: Mavrikakis, Manos

Influence of multifluorophenyloxy terminus on the mesomorphism of the alkoxy and alkyl cyanobiphenyl compounds in search of new ambient nematic liquid crystals and mixtures

多氟苯氧基末端对烷氧基和烷基氰基联苯化合物介晶的影响，寻找新的常温向列液晶和混合物

• DOI: 10.1080/02678292.2020.1810792
• 发表时间: 2021
• 期刊: Liquid Crystals
• 影响因子: 2.2
• 作者: Wang, Kunlun;Rahman, Mohammad S.;Szilvási, Tibor;Gold, Jake I.;Bao, Nanqi;Yu, Huaizhe;Abbott, Nicholas L.;Mavrikakis, Manos;Twieg, Robert J.
• 通讯作者: Twieg, Robert J.

Synthesis and properties of fluorine tail-terminated cyanobiphenyls and terphenyls for chemoresponsive liquid crystals

• DOI: 10.1080/02678292.2019.1616228
• 发表时间: 2020-01
• 期刊: Liquid Crystals
• 影响因子: 2.2
• 作者: Kunlun Wang;Prabin Rai;Ashani Fernando;Tibor Szilvási;Huaizhe Yu;N. Abbott;M. Mavrikakis;R. Twieg

Amplification of Elementary Surface Reaction Steps on Transition Metal Surfaces Using Liquid Crystals: Dissociative Adsorption and Dehydrogenation

使用液晶放大过渡金属表面上的元素表面反应步骤：离解吸附和脱氢

• DOI: 10.1021/jacs.9b08057
• 发表时间: 2019
• 期刊: Journal of the American Chemical Society
• 影响因子: 15
• 作者: Yu, Huaizhe;Szilvási, Tibor;Wang, Kunlun;Gold, Jake I.;Bao, Nanqi;Twieg, Robert J.;Mavrikakis, Manos;Abbott, Nicholas L.
• 通讯作者: Abbott, Nicholas L.