DMREF/Collaborative Research: Controlling Hierarchical Nanostructures in Conjugated Polymers

DMREF/合作研究：控制共轭聚合物中的分层纳米结构

• 批准号: 1435587
• 负责人: Baskar Ganapathysubramanian
• 金额: $ 44.76万
• 依托单位: Iowa State University
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2014
• 资助国家: 美国
• 起止时间: 2014-10-01 至 2020-09-30
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=1435587&HistoricalAwards=false
• 关键词: DMREF; Collaborative; Research; Controlling; Hierarchical

NON-TECHNICAL SUMMARYOrganic polymers are pervasive in modern everyday life, and they have enabled advances in areas ranging from health care to computer technology. The great promise of polymers is their versatility. For example, recent systems have been designed to conduct electricity. Conducting polymers are potential game-changers because they can be dissolved in solvents and printed like inks on flexible substrates for low-cost electronics and sensors. Fabrication of electronic devices using conducting polymers requires the ability to predict how the printing process affects their performance. The PIs and students on this project will develop new materials using an approach in which computational methods guide the design and accelerate the discovery of high performance conducting polymers. The project has significant impact on the future scientific and engineering workforce with graduate student researchers gaining critical new skills in combining computer simulations and physical experiments. The research team will also perform outreach to the public through educational activities in local K-12 schools.TECHNICAL SUMMARYCharge transport in semiconducting polymers is typically described as two-dimensional due to the molecular packing structure in many ordered materials. Recent observations suggest that hierarchical nanostructures form in semiconducting polymers and suggest the possibility of multi-dimensional transport pathways. This project aims to accelerate discovery of materials through feedback between computational and experimental results. The research team will develop highly efficient computational methodologies to predict processing methods and materials that lead to hierarchical 3D transport pathways. A goal of the research is to develop new computational methodologies for massively parallel computations to take advantage of advances in computational hardware. New conjugated polymers will be designed with guidance from theory, and physical measurements will be made to benchmark the computational framework, in order to understand the evolution of structure during solution casting. Scalable models to understand the role of domain boundaries in charge transport in semiconducting polymers will be developed using structural maps from electron microscopy. Open source codes and large datasets for benchmarking computational studies of charge transport in semiconducting polymers are a focus of the research.

非技术概要有机聚合物在现代日常生活中无处不在，它们促进了从医疗保健到计算机技术等领域的进步。 聚合物的巨大前景在于其多功能性。 例如，最近的系统被设计用于导电。 导电聚合物是潜在的游戏规则改变者，因为它们可以溶解在溶剂中，并像墨水一样印刷在柔性基材上，用于低成本电子产品和传感器。 使用导电聚合物制造电子设备需要能够预测印刷过程如何影响其性能。 该项目的 PI 和学生将使用计算方法指导设计并加速高性能导电聚合物的发现来开发新材料。 该项目对未来的科学和工程劳动力产生了重大影响，研究生研究人员获得了将计算机模拟和物理实验相结合的关键新技能。 研究团队还将通过当地 K-12 学校的教育活动向公众进行推广。 技术摘要 由于许多有序材料中的分子堆积结构，半导体聚合物中的电荷传输通常被描述为二维的。 最近的观察表明，分层纳米结构在半导体聚合物中形成，并表明多维传输途径的可能性。 该项目旨在通过计算和实验结果之间的反馈来加速材料的发现。 研究团队将开发高效的计算方法来预测导致分层 3D 传输路径的加工方法和材料。 该研究的目标是开发用于大规模并行计算的新计算方法，以利用计算硬件的进步。 新的共轭聚合物将在理论指导下进行设计，并进行物理测量来对计算框架进行基准测试，以了解溶液浇铸过程中结构的演变。 将使用电子显微镜的结构图来开发可扩展模型，以了解半导体聚合物中电荷传输中的畴边界的作用。 用于半导体聚合物电荷传输计算研究基准的开源代码和大型数据集是研究的重点。