CAREER: Integrated Research and Education Program in Three-Dimensional Materials Science and Visualization

该职业奖支持综合计算研究和教育，重点关注与电化学存储相关的微观结构和性能之间的相关性。用于电化学系统的材料是高度复杂的复合材料，因为它们必须执行多种功能，例如促进不同物质的运输和提供化学反应的场所。这项研究是具有挑战性的，由于耦合非常不同的物理-电化学，运输和微观结构。这个问题基本上是3D的;也就是说，二维研究无法捕捉决定这些材料性质和性能的潜在连接性。该项目是跨学科的，具有计算机科学和数学的元素，可以进行大规模模拟和可视化，以及材料科学和物理学的元素，提供适当的模型和科学见解。该方法的核心是3D集成和虚拟现实可视化方法与三维材料科学。该项目将利用密歇根大学的虚拟现实CAVE（洞穴自动虚拟现实环境）。可视化和模拟都将涉及网络基础设施的开发和应用，教育部分侧重于在以少数民族为主的公立学校向小学到初中的儿童进行宣传，将涉及3D可视化和动画，以培养对材料科学的兴趣和理解。教学活动将涉及材料科学与工程课程中的数学和计算的积极学习。外展和教学计划的评估将在密歇根大学学习和教学研究中心的指导下进行和分析。这些工具、教育材料和经验将利用材料研究社区的网络基础设施来接触世界各地的广泛受众。非技术总结：该职业奖支持对电化学存储有应用或潜在应用的材料特性进行综合计算研究和教育。该研究将集中在如何从长度尺度上的材料结构的属性比原子长度尺度长，但比宏观长度尺度短。这种尺度上的结构称为微观结构。该研究将结合计算机科学和数学的联合收割机方法，使大规模的模拟和可视化，以及材料科学和物理学的方法，提供适当的模型和科学见解。微结构的三维（3D）重建和计算材料科学的结合是一个强大的工具，提供了深入了解材料加工和性能。然而，这一新兴领域在分析和解释通常复杂的3D微观结构方面面临着重大挑战。该研究将解决有关微结构和电化学之间耦合的基本问题，并将提供对电池和其他电化学组件的3D微结构的见解，这些组件已针对性能和抗降解性进行了优化。 这些科学发现预计将对未来的电池技术产生影响，并有助于更全面地了解微观结构与材料性能之间的关系。为解释复杂的数据集而开发的计算工具可以促进更广泛的材料研究界内外的科学研究。该奖项有助于科学发现的计算和材料研究社区的网络基础设施的使用。教育部分侧重于在主要少数民族公立学校的小学到初中阶段的儿童的推广，将涉及3D可视化和动画，以培养对材料科学的兴趣和理解。教学活动将涉及材料科学和工程课程中的数学和计算的积极学习。外展和教学计划的评估将在密歇根大学学习和教学研究中心的指导下进行和分析。这些工具、教育材料和经验将使用材料研究社区网络基础设施，以接触世界各地的广泛受众。

TECHNICAL SUMMARY:This CAREER award supports integrated computational research and education that focuses on correlations between microstructures and properties relevant to electrochemical storage. Materials for electrochemical systems are highly complex composites because they must perform multiple functions such as facilitating transport of different species and providing sites for chemical reactions. The study is challenging due to the coupling of very different physics -- electrochemistry, transport and microstructure. The problem is fundamentally 3D; that is, 2D studies cannot capture the underlying connectivity that determines the properties and performance of these materials.The project is interdisciplinary, with elements from computer science and mathematics that enable large-scale simulations and visualizations, as well as elements of materials science and physics that provide proper models and scientific insights.At the core of the approach is the integration of 3D and Virtual Reality visualization methods with 3D materials science. The project will utilize the Virtual Reality CAVE (Cave Automatic Virtual Reality Environment) at the University of Michigan. Both visualization and simulations will involve development and application of cyberinfrastructure.The education component focuses on outreach to children at the elementary through junior high school level at predominantly minority public schools will involve 3D visualization and animation in order to foster interest and understanding in materials science. Teaching activities will involve active learning of math and computations within materials science and engineering curriculum. Evaluation of the outreach and teaching programs will be performed and analyzed under the guidance of the Center for Research on Learning and Teaching at the University of Michigan. The tools, educational materials, and experience will use materials research community cyberinfrastructure to reach a broad audience throughout the world.NON-TECHNICAL SUMMARY:This CAREER award supports integrated computational research and education on the properties of materials that have applications or potential applications to electrochemical storage. The research will focus on how properties derive from the structure of the material on length scales longer than the atomic length scale but shorter than macroscopic length scales. Structure on this scale is known as microstructure. The research will combine methods from computer science and mathematics that enable large-scale simulations and visualizations, as well as methods of materials science and physics that provide proper models and scientific insights. The combination of three-dimensional (3D) reconstructions of microstructures and computational materials science is a powerful tool that provides insight into materials processing and properties. However, this emerging field faces a major challenge in the analysis and interpretation of of generally complicated 3D microstructures. The research will address fundamental questions regarding the coupling between microstructures and electrochemistry, and will provide insights into 3D microstructures of batteries and other electrochemical components that have been optimized for performance and resistance to degradation. The scientific findings are expected to have impact on future battery technologies, as well as contributing to the more general understanding of the relationship between microstructure and materials properties. Computational tools developed to interpret complex sets of data may facilitate scientific research within the broader materials-research community and beyond. This award contributes both to the use of computation for scientific discovery and to the cyberinfrastructure of the materials research community.The education component focuses on outreach to children at the elementary through junior high school level at predominantly minority public schools will involve 3D visualization and animation in order to foster interest and understanding in materials science. Teaching activities will involve active learning of math and computations within materials science and engineering curriculum. Evaluation of the outreach and teaching programs will be performed and analyzed under the guidance of the Center for Research on Learning and Teaching at the University of Michigan. The tools, educational materials, and experience will use materials research community cyberinfrastructure to reach a broad audience throughout the world.