ITR/AP: Multiscale Models for Microstructure Simulation and Process Design

这项赠款是提交给信息技术研究倡议（ITR）的一项提案的结果。 该奖项由材料研究部和高级计算基础设施与研究部共同资助。该研究是一项跨学科的研究，旨在模拟材料加工过程中微观结构的演变，包括微观结构对块体材料性能的影响。 该项目提出了一套相互提供信息的模型，这些模型共同跨越了原子到宏观的长度尺度，并耦合了热，化学和机械响应。 它将导致改进的预测能力，优化现有的材料系统，和新的工程材料和工艺的前景。 这些模型丰富的物理基础使它们的计算密集型，因此计划建立一个紧密耦合的信息技术研究计划，以支持应用研究。该项目汇集了工程师、材料科学家、计算机科学家和数学家。 它连接两个现有的NSF赞助的研究中心在伊利诺伊州：中心的过程模拟和设计（CPSD），和材料计算中心（MCC）。 这种联系是战略性的，因为它反映了CPSD研究的中观和宏观现象与MCC研究的原子行为之间的重要耦合。 三个特殊的应用，按升序排列，是（i）耦合的量子和连续介质模型的材料界面;（ii）枝晶凝固与金属微观结构中的流体流动;和（iii）微观结构的演变和挤压和淬火过程中的工艺优化。目标应用，在许多方面，不同的。 然而，从计算科学和信息技术的角度来看，它们提出了一些共同的挑战。 这些问题包括移动边界和接口;耦合和异构的物理模型在高度不同的长度尺度;和，计算复杂性，要求大规模并行和自适应分析技术，以及改进的迭代求解方法。 这项资助计划的小组结构，容许各学科分享解决方案，并为每项应用研究更多替代方案。相关的资讯科技包括：可提高程式员在并行应用程序开发方面的生产力的特定领域抽象框架;表现出动态行为的异质并行应用程序的运行时负载平衡策略;时空不连续Galerkin方法的公式化和分析，时空网格生成和4-D可视化;以及界面跟踪和变拓扑形状优化的新技术。这项赠款是提交给信息技术研究倡议（ITR）的一项提案的结果。 该奖项由材料研究部和高级计算基础设施与研究部共同资助。该研究是一项跨学科的研究，旨在模拟材料加工过程中微观结构的演变，包括微观结构对块体材料性能的影响。 该项目提出了一套相互提供信息的模型，这些模型共同跨越了原子到宏观的长度尺度，并耦合了热，化学和机械响应。 它将导致改进的预测能力，优化现有的材料系统，和新的工程材料和工艺的前景。 这些模型丰富的物理基础使它们的计算密集型，因此计划建立一个紧密耦合的信息技术研究计划，以支持应用研究。该项目汇集了工程师、材料科学家、计算机科学家和数学家。 它连接两个现有的NSF赞助的研究中心在伊利诺伊州：中心的过程模拟和设计（CPSD），和材料计算中心（MCC）。 这种联系是战略性的，因为它反映了CPSD研究的中观和宏观现象与MCC研究的原子行为之间的重要耦合。 三个特殊的应用，按比例上升的顺序列出，是（一）材料界面的耦合量子和连续模型;（二）金属微观结构中流体流动的枝晶凝固;（三）挤压和淬火过程中的微观结构演变和工艺优化。

This grant is the result of a proposal submitted to the Information Technology Research (ITR) Initiative. The award is co-funded equally by the Divisions of Materials Research and Advanced Computation Infrastructure and Research.The research is an interdisciplinary effort to simulate the evolution of microstructure during materials processing, including the effects of microstructure on bulk material properties. The project advances a set of mutually-informative models that, collectively, span atomistic to macroscopic length scales and that couple thermal, chemical and mechanical response. It will lead to improved predictive capabilities for optimizing existing materials systems, and to the prospect of new engineered materials and processes. The rich physical basis of the models makes them computationally intensive, so a closely-coupled program of information technology research is planned to support applications research.The project brings together engineers, materials scientists, computer scientists and mathematicians. It links two existing NSF-sponsored research centeres at Illinois: the Center for Process Simulation and Design (CPSD), and the Materials Computation Center (MCC). This link is strategic, because it reflects the significant coupling between the meso- and macroscopic phenomena that CPSD studies and the largely atomistic behavior that MCC investigates. Three particular applications, listed in order of ascending scale, are (i) coupled quantum and continuum models of material interfaces; (ii) dendritic solidification with fluid flow in metallic microstructures; and (iii) microstructure evolution and process optimization in extrusion and quench processes.The target applications are, in many respects, distinct. Yet, from the perspective of computational science and information technology, they pose a number of common challenges. These include problems with moving boundaries and interfaces; coupled and heterogeneous physical models at highly disparate length scales; and, computational complexity that calls for massively parallel and adaptive analysis techniques, as well as improved iterative solution methods. The group structure of this grant allows for sharing solutions across disciplines and the possibility of investigating more alternative solutions for each application.The associated information technology includes: domain-specific abstraction frameworks that enhance programmer productivity in parallel applications development; run-time load-balancing strategies for heterogeneous parallel applications exhibiting dynamic behavior; formulation and analysis of space-time discontinuous Galerkin methods, space-time mesh generation and 4-D visualization; and, new techniques for interface tracking and variable-topology shape optimization.%%%This grant is the result of a proposal submitted to the Information Technology Research (ITR) Initiative. The award is co-funded equally by the Divisions of Materials Research and Advanced Computation Infrastructure and Research.The research is an interdisciplinary effort to simulate the evolution of microstructure during materials processing, including the effects of microstructure on bulk material properties. The project advances a set of mutually-informative models that, collectively, span atomistic to macroscopic length scales and that couple thermal, chemical and mechanical response. It will lead to improved predictive capabilities for optimizing existing materials systems, and to the prospect of new engineered materials and processes. The rich physical basis of the models makes them computationally intensive, so a closely-coupled program of information technology research is planned to support applications research.The project brings together engineers, materials scientists, computer scientists and mathematicians. It links two existing NSF-sponsored research centeres at Illinois: the Center for Process Simulation and Design (CPSD), and the Materials Computation Center (MCC). This link is strategic, because it reflects the significant coupling between the meso- and macroscopic phenomena that CPSD studies and the largely atomistic behavior that MCC investigates. Three particular applications, listed in order of ascending scale, are (i) coupled quantum and continuum models of material interfaces; (ii) dendritic solidification with fluid flow in metallic microstructures; and (iii) microstructure evolution and process optimization in extrusion and quench processes.***