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

该奖项由化学系的高分子、超分子和纳米化学项目资助。耶鲁大学的ChineumOsuji教授和Corey O‘Hern教授被支持进行一项理论和实验相结合的研究项目。其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。除了提高基础知识，这项研究还提供了一种设计和创造具有有用性能的新材料的方法。具体地说，这项研究的目标是开发可用于有机电子设备的新型半导体分子组件。超分子组装是自然界中许多生物大分子高度优化的结构和功能的基础。使用超分子组装也可以生产各种有用的人造材料，从用于光伏的半导体到化学传感器和自修复聚合物。该项目正在支持研究生的跨学科培训，重点是通过接触小学生、初中生和高中生来扩大对科学的参与，并实施为高中科学教师特别设计的暑期研究计划。这个项目的重点是超分子组装系统，其中单个物种显示多个结合位置，每个物种可以与单个配体以非共价方式相互作用，并且存在多种类型的配体。这项工作的首要目标是系统地阐明这种混合配体超分子体系中的自组装，特别是梳状聚合物和盘状中间相中的自组装。这项研究涉及到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)混合配体梳状聚合物和盘状中间相超分子组装结构的系统实验探索；3)粗粒势能的发展和对混合配体梳状聚合物和盘状中间相超分子组装结构的系统计算探索；4)给体-受体盘状中间相的计算知情合理设计和表征。这个项目的影响源于它发展了关于混合配体在超分子组装中的作用的新的基础知识，以及实验和计算工作的连贯结合，以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优势和更广泛的影响审查标准进行评估，被认为值得支持。

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.