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: 1436263
• 负责人: Michael Chabinyc
• 金额: $ 90.4万
• 依托单位: University of California-Santa Barbara
• 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=1436263&HistoricalAwards=false
• 关键词: DMREF; Collaborative; Research; Controlling; Hierarchical

NON-TECHNICAL SUMMARYThis project is funded by the Division of Materials Research and the Division of Chemistry through the Designing Materials to Revolutionize and Engineer our Future (DMREF) program. Organic 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 will have 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.

非技术摘要项目由材料研究部和化学部通过设计材料划分来革新和设计我们的未来（DMREF）计划。 有机聚合物在现代日常生活中普遍存在，它们在从医疗保健到计算机技术的领域取得了进步。 聚合物的巨大希望是它们的多功能性。 例如，最近设计的系统是为了进行电力。 导电聚合物是潜在的改变游戏改变者，因为它们可以溶解在溶剂中，并像柔性基板上的低成本电子和传感器一样印刷。 使用导电聚合物制造电子设备需要预测打印过程如何影响其性能的能力。 PIS和该项目的学生将使用一种方法开发新材料，在该方法中，计算方法指导设计并加速了高性能导电聚合物的发现。 该项目将对未来的科学和工程劳动力产生重大影响，研究生研究人员在结合计算机模拟和物理实验方面获得了关键的新技能。 研究小组还将通过本地K-12学校的教育活动对公众进行宣传。由于许多有序的材料中的分子堆积结构，由于分子堆积结构，分子包装结构通常被描述为半导体聚合物中的技术汇总运输。 最近的观察结果表明，分层纳米结构在半导体聚合物中形成，并提出了多维传输途径的可能性。 该项目旨在通过计算结果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，以预测导致层次3D传输途径的处理方法和材料。 该研究的目的是开发新的计算方法，用于大规模并行计算，以利用计算硬件的进步。 将在理论的指导下设计新的共轭聚合物，并将进行物理测量以对计算框架进行基准测试，以了解解决方案铸造过程中结构的演变。 可以使用电子显微镜的结构图开发可扩展模型以了解域边界在电荷转运中的作用。 开源代码和大型数据集用于测试半导体聚合物中电荷传输的计算研究是研究的重点。

项目成果

Effect of Alkyl Side Chains on Intercrystallite Ordering in Semiconducting Polymers

• DOI: 10.1021/acs.macromol.8b02760
• 发表时间: 2019-03
• 期刊: Macromolecules
• 影响因子: 5.5
• 作者: Kathryn A O'Hara;C. Takacs;Shengjian Liu;Federico Cruciani;P. Beaujuge;C. Hawker;M. Chabinyc