DMREF: Computer-aided Design of Hierarchical Molecular Materials

DMREF：分层分子材料的计算机辅助设计

基本信息

批准号：
1533988
负责人：
Amar Flood
金额：
$ 120万
依托单位：
Indiana University
依托单位国家：
美国
项目类别：
Standard Grant
财政年份：
2015
资助国家：
美国
起止时间：
2015-10-01 至 2019-09-30
项目状态：
已结题

来源：
https://www.nsf.gov/awardsearch/showAward?AWD_ID=1533988&HistoricalAwards=false
关键词：
DMREF Computer aided Design Hierarchical

项目摘要

DMREF: Computer-aided Design of Hierarchical Molecular MaterialsNon-technical Description: Organic materials that spontaneously order into specific architectures could significantly advance our ability to harvest solar energy. However, developing these materials in traditional ways is a tedious process. This project will integrate computer-aided design (CAD), synthesis, and characterization to make a transformative approach in ordered organic materials discovery. An Indiana University team will study packing interactions and develop CAD algorithms for organic architectures. The architectures will form by spontaneous interactions of molecular building blocks programmed with specific features that connect them with neighbors. Resulting architectures will be characterized with state-of-the-art microscopy at single molecule resolution. Those data will be used to improve the design algorithm to reliably predict two-dimensional packing and film growth on surfaces. This algorithm will be implemented as computer software to supersede experiment and thus allow vast speed-ups in the discovery of new organic materials for harvesting solar energy. This work will have a broad impact on many applications of organic materials through free distribution of the design software and through national scientific symposia. The project will also sponsor recruitment of under-represented groups to scientific research careers and outreach to engage high school students in nanoscience education, thus impacting the next generation of scientists.Technical Description: It is understood that blending two types of organic polymers with 10-20 nm feature sizes is advantageous in photovoltaic devices, but, at present, we do not know how to program organic molecules to form organized bulk heterojunctions with these feature sizes. This project will apply an integrated theory-experiment approach to the programming of molecular self-assembly. Multiscale simulations will be implemented as the core of a materials CAD platform. Innovations in multiscale molecular dynamics will be used to accelerate computation. Batch execution of simulations will be automated by database-backed software. CAD results will be used to design molecules that will be synthesized and allowed to self-assemble at the solution-solid interface. 2D and 3D architectures will be characterized using molecular-resolution scanning tunneling microscopy. Continuous feedback between CAD and the resulting architectures will accelerate the discovery of highly ordered multilayer films. The self-organization of two-component mixtures into alternating domains will be investigated. CAD software will be made available for others to use in the creation of novel organic materials.

DMREF：层次分子材料的计算机辅助设计Non-Technical描述：自发订购特定体系结构的有机材料可以显着提高我们收获太阳能的能力。但是，以传统方式开发这些材料是一个乏味的过程。该项目将整合计算机辅助设计（CAD），合成和表征，以在有序的有机材料发现中进行变革性方法。印第安纳大学团队将研究包装互动并开发有机体系结构的CAD算法。这些结构将通过与特定功能与邻居相连的特定功能编程的分子构建块的自发相互作用而形成。最终的结构将以单分子分辨率的最新显微镜进行表征。这些数据将用于改进设计算法，以可靠地预测表面上的二维包装和膜的增长。该算法将作为计算机软件实施，以取代实验，从而在发现新的有机材料来收集太阳能时允许大幅加速。这项工作将通过自由分发设计软件和国家科学研讨会对有机材料的许多应用产生广泛的影响。该项目还将赞助招聘不足的群体，从事科学研究职业，并宣传使高中生接受纳米科学教育，从而影响下一代科学家。技术描述：据了解，将两种类型的有机聚合物与10-融合10- 20 nm的特征大小在光伏设备中是有利的，但是，目前，我们不知道如何对有机分子进行编程以与这些特征大小形成有组织的散装异质结。该项目将采用综合理论实验方法来编程分子自组装。多尺度模拟将作为材料CAD平台的核心实施。多尺度分子动力学的创新将用于加速计算。模拟的批处理执行将通过数据库支持的软件自动化。 CAD结果将用于设计将合成并允许在溶液固定界面自组装的分子。 2D和3D架构将使用分子分辨率扫描隧道显微镜进行表征。 CAD和由此产生的体系结构之间的连续反馈将加速发现高度有序的多层膜。将研究将两个组分混合物自组织为交替的域。 CAD软件将可供其他人用于创建新型有机材料。