DMREF: Computer-aided Design of Hierarchical Molecular Materials

DMREF：分层分子材料的计算机辅助设计非技术描述：自发排列成特定结构的有机材料可以显著提高我们收集太阳能的能力。然而，以传统方式开发这些材料是一个繁琐的过程。该项目将整合计算机辅助设计（CAD），合成和表征，以使有序有机材料的发现具有变革性的方法。印第安纳大学的一个团队将研究包装相互作用，并为有机架构开发CAD算法。这些建筑将通过分子构建块的自发相互作用形成，这些构建块具有特定的功能，将它们与邻居连接起来。由此产生的结构将被表征与最先进的显微镜在单分子分辨率。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薄膜生长。该算法将作为计算机软件来实现，以取代实验，从而大大加快发现用于收集太阳能的新有机材料的速度。通过设计软件的免费分发和国家科学研讨会，这项工作将对有机材料的许多应用产生广泛的影响。该项目还将资助招募代表性不足的群体从事科研工作，并推广让高中生参与纳米科学教育，从而影响下一代科学家。技术描述：据了解，混合两种10- 20nm特征尺寸的有机聚合物在光伏器件中是有利的，但是，目前，我们不知道如何编程有机分子以形成具有这些特征尺寸的有组织的体异质结。本项目将采用理论与实验相结合的方法来编程分子自组装。多尺度仿真将作为材料CAD平台的核心实现。多尺度分子动力学的创新将用于加速计算。模拟的批量执行将由数据库支持的软件自动化。CAD结果将用于设计分子，这些分子将被合成并允许在溶液-固体界面上自组装。二维和三维结构将使用分子分辨率扫描隧道显微镜进行表征。CAD和由此产生的结构之间的持续反馈将加速发现高度有序的多层薄膜。双组分混合物在交替畴中的自组织将被研究。计算机辅助设计软件将提供给其他人用于创造新的有机材料。

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.