Hierarchical assemblies in supramolecular comb polymers and discotic mesophases with mixed ligands

超分子梳状聚合物和混合配体盘状中间相的分层组装

• 批准号: 1708837
• 负责人: Chinedum Osuji
• 金额: $ 39万
• 依托单位: Yale University
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2018
• 资助国家: 美国
• 起止时间: 2018-03-01 至 2021-03-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=1708837&HistoricalAwards=false
• 关键词: Hierarchical; assemblies; supramolecular; comb; polymers

This award is funded by the Macromolecular, Supramolecular and Nanochemistry Program in the Division of Chemistry. Professors Chinedum Osuji and Corey O'Hern of Yale University are supported to conduct a combined theoretical and experimental research project. The objective is to shed light on how different chemical species (atoms, molecules, ions) assemble into supramolecular functional structures. In addition to advancing fundamental knowledge, this research also provides a way to design and create new materials with useful properties. Specifically, the research aims to develop new semiconducting molecular assemblies that can be used in organic electronic devices. Supramolecular assembly is responsible for the highly optimized structures and functions of many biological macromolecules in nature. A broad variety of useful man-made materials can also be produced using supramolecular assembly, ranging from semiconductors for photovoltaics to chemical sensors and self-healing polymers. This project is supporting interdisciplinary training of graduate students and is focused on broadening participation in science through outreach to elementary, middle and high school students, and the implementation of a specially designed summer research program for high school science teachers. This project is focused on supramolecular assembly in systems in which a single species displays multiple binding sites at each of which the species can interact non-covalently with a single ligand, and in which there is more than one type of ligand present. The overarching goal of this work is to systematically elucidate self-assembly in such mixed-ligand supramolecular systems, specifically in comb polymers and discotic mesophases. The research involves a tight integration of experimental and computational efforts to understand assembly and to design novel mesophases. The specific objectives are: 1) Quantitative assessment of binding energetics and thermophysical properties; 2) Systematic experimental exploration of the structure of supramolecular assemblies in comb polymers and discotic mesophases with mixed ligands; 3) Development of coarse-grained potentials and systematic computational exploration of the structure of supramolecular assemblies in comb polymers and discotic mesophases with mixed ligands; 4) Computationally informed rational design and characterization of donor-acceptor discotic mesophases. The impact of this project originates in its development of new fundamental knowledge regarding the role of mixed ligands on supramolecular assembly, and the coherent combination of experimental and computational efforts to enable the design of new supramolecular materials.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.

该奖项由化学部的高分子，超分子和纳米化学计划资助。 耶鲁大学的Chinedum Osuji教授和Corey O 'Hern教授获得支持，进行理论和实验相结合的研究项目。 目的是阐明不同的化学物种（原子，分子，离子）如何组装成超分子功能结构。 除了推进基础知识，这项研究还提供了一种设计和创造具有有用特性的新材料的方法。具体而言，该研究旨在开发可用于有机电子器件的新型半导体分子组装体。 超分子组装是自然界中许多生物大分子结构和功能高度优化的主要途径。使用超分子组装也可以生产各种有用的人造材料，从用于光致发光的半导体到化学传感器和自修复聚合物。 该项目支持对研究生进行跨学科培训，重点是通过向小学、初中和高中学生进行宣传，扩大对科学的参与，并为高中科学教师实施专门设计的暑期研究方案。 该项目的重点是在系统中的超分子组装，其中一个单一的物种显示多个结合位点，在每个物种可以与一个单一的配体非共价相互作用，并在其中有一个以上类型的配体存在。这项工作的首要目标是系统地阐明在这样的混合配体超分子系统中的自组装，特别是在梳形聚合物和离散中间相。这项研究涉及实验和计算工作的紧密结合，以了解组装和设计新的中间相。具体目标是：1）结合能和热物理性质的定量评估; 2）梳形聚合物和离散中间相中混合配体的超分子组装结构的系统实验探索; 3）梳形聚合物和离散中间相中混合配体的超分子组装结构的粗粒势的发展和系统计算探索; 4）供体-受体分散中间相的计算信息合理设计和表征。该项目的影响源于其对混合配体在超分子组装中的作用的新基础知识的发展，以及实验和计算工作的连贯结合，使新的超分子材料的设计成为可能。该奖项反映了NSF的法定使命，并通过使用基金会的智力价值和更广泛的影响审查标准进行评估，被认为值得支持。