CDS&E: Design Principles for Ordering Nanoparticles into Super-crystals

非技术总结材料研究部、化学部和高级网络基础设施部为该奖项提供资金，该奖项支持计算研究、计算机算法和软件开发，以及开发软件的教育，该软件将预测由一类纳米粒子制成的材料的性能-纳米粒子的尺寸约为人类头发的10,000到10,000倍，在这种情况下，包括结构中的长链分子，如DNA。纳米粒子排列成规则的空间周期阵列，称为超晶格。由于每个纳米颗粒的内部结构，这些纳米颗粒超晶格可以具有普通原子晶体和简单分子难以或不可能实现的独特物理和化学性质。了解纳米超晶格可以带来设计轻但非常强大的材料、设计高效太阳能或氢电池或识别和摧毁癌症肿瘤的能力，仅举几个例子。该奖项的研究重点是开发一个全面的理论和计算框架来预测纳米超晶格的结构、动力学和性质。PI将把新的理论与PI开发的最先进的计算工具结合起来。这项研究将包括与领先的实验小组的密切合作。这项研究的预期影响是朝着预测纳米颗粒材料的性能和设计具有新的或给定特性的新型纳米颗粒材料和界面的能力迈进。PI将与得梅因公立学校系统的成功计划合作。根据DMPS早期指标系统确定学生，并将其提交给成功方案，该方案确定由于出勤率低、对学校/行为缺乏认同感、成绩不佳或不及格以及成绩分数低而面临辍学风险的学生。PI将在得梅因和爱荷华州立大学为成功的孩子组织几个STEM活动，并传达追求大学教育是一个非常有价值的目标。其他教育活动包括招收STEM领域的高中生，向非专业人员提供计算工具，以及指导本科生和研究生。技术摘要材料研究部、化学部和高级网络基础设施部为该奖项提供资金，该奖项支持计算研究、网络基础设施开发，以及专注于开发计算框架的教育，使设计纳米超晶格材料成为可能。PI将专注于接枝了碳氢链或DNA配体的纳米颗粒。这项研究将理论和算法与实验相结合，对纳米颗粒超晶格材料的形成动力学和热力学进行了逼真的描述。该项目的目标将通过开发HOODLT来实现，这是一种用于图形处理器单元(GPU)的软件，可以促进自由能的准确计算，这些自由能反过来将被用于预测具有简单和通用势的纳米粒子超晶格结构。PI还将开发用于图形处理器的HOOSRIS软件，该软件将实现一种新的微观理论，用于接枝到纳米颗粒上的封顶配体之间的相互作用，这决定了实际结构和许多物理性质。两体势与多体势的作用也将被研究。该项目的最后一个目标是将这些发展结合到具有给定和/或新的结构和物理性质的超晶格的预测上。尽管该项目主要集中在封端配体为碳氢化合物的纳米颗粒上，但这些方法是通用的，也可以应用于DNA介导的可编程自组装或其他策略。PI长期致力于促进代表不足的群体和少数群体的STEM活动。作为该项目的一部分，将与得梅因公立学校成功项目的孩子们一起开展一系列实践活动，重点是飞机材料和纳米材料。每年将对这些活动的影响进行严格的评价和评估，并对活动进行相应的修改。其他更广泛的影响活动包括向更广泛的社区提供软件，包括技术受众和非技术受众。该项目还将支持和指导研究生和本科生。

NONTECHNICAL SUMMARYThe Division of Materials Research, the Division of Chemistry, and the Division of Advanced Cyberinfrastructure contribute funds to this award which supports computational research, computer algorithm and software development, and education to develop software that will predict properties of materials made from a class of nanoparticles - tiny particles with dimensions some 10,000 to 100,000 times smaller than a human hair and in this case include long chain molecules, such as DNA, in their structure. The nanoparticles are arranged in regular spatially periodic arrays known as superlattices. Because of the internal structure of each nanoparticle, these nanoparticle superlattices can have unique physical and chemical properties that are difficult or impossible to achieve with ordinary crystals of atoms and simple molecules. Understanding nanoparticle superlattices can lead to the ability to design light but very strong materials, engineer efficient solar or hydrogen cells or identify and destroy cancer tumors, just to name a few.The research focus of this award is to develop a comprehensive theoretical and computational framework for the prediction of the structure, dynamics and properties of nanoparticle superlattices. The PI will combine new theories with start of the art computational tools developed by the PI. The research will include close collaborations with leading experimental groups. The expected impact of the research is to advance toward the capability to predict the properties of nanoparticle materials and to design novel nanoparticle materials and interfaces with new or given properties.The PI will collaborate with the SUCCESS program of the Des Moines public school system. Students are identified and referred to the SUCCESS program based on the DMPS Early Indicator System which identifies students who are at risk of dropping out of school due to poor attendance, lack of identification to school/behavior, poor or failing grades, and low achievement scores. The PI will organize several STEM activities for SUCCESS kids, both in Des Moines and Iowa State University, and also convey that pursuing a college education is a very valuable goal. Other educational activities include recruitment of high school students for STEM fields, making computational tools available to non-specialists, and mentoring of undergraduate and graduate students.TECHNICAL SUMMARY The Division of Materials Research, the Division of Chemistry, and the Division of Advanced Cyberinfrastructure contribute funds to this award which supports computational research, cyberinfrastructure development, and education focused on developing a computational framework that makes it possible to design materials made of nanoparticle superlattices. The PI's will focus on nanoparticles that have grafted ligands comprised of hydrocarbon chains or DNA. The research combines theory and algorithms with experiments to develop a realistic description of the dynamics of formation and thermodynamics of nanoparticle superlattice materials. The goals of this project will be achieved by developing HOODLT, software for Graphics Processor Units (GPUs) that facilitates the exact calculation of free energies, which will be in turn used to predict nanoparticle superlattice structure with simple and universal potentials. The PI will also develop HOOSRIS, software for GPUs that will implement a new microscopic theory for the interaction between the capping ligands grafted to the nanoparticles, which determine the actual structure and many of its physical properties. The role of two-body versus many-body potentials will also be investigated. The last goal of the project is the combination of these developments to the prediction of superlattices with given and/or new structural and physical properties. Although the project is mostly focused on nanoparticles where the capping ligands are hydrocarbons, the methods are general and can also be applied to DNA mediated programmable self-assembly or other strategies.The PI has a long commitment to promoting STEM activities for under-represented groups and minorities. As part of this project, a series of hands-on activities, focused on materials and nanomaterials for airplanes, will be carried out with kids from the SUCCESS program of the Des Moines public school. Rigorous evaluation and assessment on the impact of these activities will be carried out every year, and the activities modified accordingly. Other broader impact activities include making software available to the broader community, both for technical and non-technical audiences. The project will also support and mentor graduate and undergraduate students.