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

技术总结：该职业奖支持综合计算研究和教育，重点是与电化学存储相关的微结构和性能之间的相关性。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，如促进不同物种的运输和为化学反应提供场所。由于非常不同的物理--电化学、传输和微观结构--的耦合，这项研究具有挑战性。问题从根本上是3D的；也就是说，2D研究无法捕捉到决定这些材料的特性和性能的潜在连通性。该项目是跨学科的，使用计算机科学和数学的元素来实现大规模模拟和可视化，以及材料科学和物理的元素来提供适当的模型和科学见解。该方法的核心是将3D和虚拟现实可视化方法与3D材料科学相结合。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。教学活动将包括材料科学和工程课程中的数学和计算的主动学习。对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的网络基础设施来接触到世界各地的广泛受众。非技术总结：该职业奖项支持对具有应用或潜在应用于电化学存储的材料的属性进行综合计算研究和教育。这项研究将集中于如何在比原子长度尺度更长但比宏观长度尺度更短的长度尺度上从材料的结构中获得特性。这种规模的结构被称为微观结构。这项研究将结合计算机科学和数学的方法，使大规模模拟和可视化成为可能，以及材料科学和物理的方法，提供适当的模型和科学见解。微结构的三维重建和计算材料科学的结合是提供对材料加工和性能的洞察的强大工具。然而，这一新兴领域在分析和解释一般复杂的三维微结构方面面临着重大挑战。这项研究将解决微结构和电化学之间的耦合的基本问题，并将为电池和其他经过性能和抗降解优化的电化学组件的3D微结构提供见解。预计这些科学发现将对未来的电池技术产生影响，并有助于更全面地理解微结构和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能会促进更广泛的材料研究界内外的科学研究。该奖项既有助于使用计算进行科学发现，也有助于材料研究界的网络基础设施。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提供服务，将涉及3D可视化和动画，以培养对材料科学的兴趣和理解。教学活动将包括材料科学和工程课程中的数学和计算的主动学习。对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，接触到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.