MRI: Acquisition of a High-Throughput Small Angle X-ray Scattering Instrument for Data-Driven Materials Design

该主要研究仪器（MRI）奖旨在获得一种高通量小角度x射线散射（HT-SAXS）仪器，以加速各种纳米结构材料的发现。纳米结构材料是医疗保健、清洁能源和环境可持续性等新技术发展的基本要素。HT-SAXS仪器特别配置为使用x射线对大范围尺寸范围内的材料结构进行非破坏性分析。这种精确的结构测量对于具有特定性能（例如机械，电子，光学）的材料的设计至关重要，以满足其目标最终用途应用的需求。该仪器还具有独特的配置，通过使用机器人样品处理功能，可以非常快速和自动地分析各种材料（例如聚合物，凝胶，蛋白质，颗粒和复合材料），因此它可以高效和自主地运行，以实现高通量实验的执行。此外，该仪器的收购将实现先进的数据科学和人工智能算法，用于加速材料设计。这台HT-SAXS仪器使分布在太平洋西北地区几个研究机构的大量不同的研究人员和学生能够公开访问最先进的x射线仪器，以满足研究、教育和劳动力发展的关键需求。HT-SAXS仪器无缝集成了用于超SAXS (USAXS)，针孔SAXS和广角x射线散射（WAXS）的Bonse-Hart光学系统，以分析具有0.1 nm至5,000 nm结构特征的纳米材料。它使用机动准直光学，探测器运动和自主改变样品的能力，使其能够在数据驱动的材料设计问题中使用，其中通过机器学习促进统计设计实验，先进的数据可视化和知识提取。该仪器的掠入射小角散射池用于分析共轭聚合物、分子和与商品聚合物的共混物，以生产具有优化光电性能的材料。HT-SAXS仪器支持并加速了许多数据驱动的材料研究项目，包括胶体系统，如乳液和纳米晶体，以及嵌段共聚物，聚合物混合物和循环瓶刷聚合物，从头设计蛋白，有机框架，生物复合塑料，以及教育活动。该奖项反映了美国国家科学基金会的法定使命，并通过使用基金会的知识价值和更广泛的影响审查标准进行评估，被认为值得支持。

Nontechnical summaryThis Major Research Instrumentation (MRI) award is to acquire a high-throughput small angle x-ray scattering (HT-SAXS) instrument to accelerate the discovery of a wide range of nanostructured materials. Nanostructured materials are essential elements for the development of new technologies in healthcare, clean energy, and environmental sustainability among many others. The HT-SAXS instrument is especially configured to use x-rays to non-destructively analyze material structures over a broad range of size scales. This precise measurement of structure is critical to the design of materials that have specific properties (e.g. mechanical, electronic, optical) to meet the needs of their target end-use applications. The instrument is also uniquely configured to analyze a broad range of materials (e.g. polymers, gels, proteins, particles and composites) very quickly and automatically, through the use of robotic sample handling features, so that it can operate efficiently and autonomously to enable the execution of high-throughput experiments. In addition, acquisition of this instrument will see implementation of advanced data science and artificial intelligence algorithms for accelerated materials design. This HT-SAXS instrument enables a large and diverse group of researchers and students, distributed across several pacific northwest research institutions, to openly access state of the art x-ray instrumentation to meet critical needs for research, education and workforce development. Technical summaryThe HT-SAXS instrument seamlessly integrates Bonse-Hart optics for Ultra-SAXS (USAXS), pinhole SAXS and wide-angle x-ray scattering (WAXS) to analyze nanomaterials with structural features ranging from 0.1 nm to 5,000 nm. It uses motorized collimation optics, detector motion and autonomous sample-changing capabilities to enable its use in data-driven materials design problems where statistical design of experiments, advanced data visualization and knowledge extraction via machine learning is facilitated. the instrument's grazing incidence small angle scattering cell is used for the analysis of conjugated polymers, molecules and blends with commodity polymers to produce materials with optimized optoelectronic properties. The HT-SAXS instrument enables and accelerates numerous data-driven materials research projects including colloidal systems such as emulsions and nanocrystals as well as for block-copolymers, polymer blends and cyclic bottle-brush polymers, de-novo designer proteins, organic frameworks, bio-composite plastics, as well as educational activities.This award reflects NSF's statutory mission and has been deemed worthy of support through evaluation using the Foundation's intellectual merit and broader impacts review criteria.