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

这笔拨款是提交给信息技术研究（ITR）倡议的一项提案的结果。该奖项由材料研究和高级计算基础设施与研究部门共同资助。该研究是跨学科的，旨在模拟材料加工过程中微观结构的演变，包括微观结构对大块材料性能的影响。该项目提出了一套相互信息的模型，这些模型总体上跨越了原子到宏观的长度尺度，并结合了热、化学和机械响应。它将导致优化现有材料系统的改进预测能力，以及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量很大，因此计划了一个紧密耦合的信息技术研究计划来支持应用研究。该项目汇集了工程师、材料科学家、计算机科学家和数学家。它连接了伊利诺斯州两个现有的nsf资助的研究中心：过程模拟与设计中心（CPSD）和材料计算中心（MCC）。这种联系具有战略意义，因为它反映了CPSD研究的中观和宏观现象与MCC研究的主要原子行为之间的重要耦合。三个特定的应用，按规模升序排列，是(i)耦合量子和连续介质模型的材料界面；（ii）金属微结构中随流体流动的枝晶凝固；(3)挤压淬火过程的组织演变与工艺优化。目标应用程序在许多方面是不同的。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界面的问题；高度不同长度尺度下的耦合和异构物理模型；并且，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。该资助的小组结构允许跨学科共享解决方案，并为每个应用程序研究更多替代解决方案的可能性。相关的信息技术包括：增强并行应用程序开发中程序员生产力的领域特定抽象框架；异构并行应用的运行时负载均衡策略时空不连续伽辽金方法的制定与分析、时空网格生成与四维可视化；提出了界面跟踪和变拓扑形状优化的新技术。这笔拨款是提交给信息技术研究（ITR）倡议的提案的结果。该奖项由材料研究和高级计算基础设施与研究部门共同资助。该研究是跨学科的，旨在模拟材料加工过程中微观结构的演变，包括微观结构对大块材料性能的影响。该项目提出了一套相互信息的模型，这些模型总体上跨越了原子到宏观的长度尺度，并结合了热、化学和机械响应。它将导致优化现有材料系统的改进预测能力，以及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量很大，因此计划了一个紧密耦合的信息技术研究计划来支持应用研究。该项目汇集了工程师、材料科学家、计算机科学家和数学家。它连接了伊利诺斯州两个现有的nsf资助的研究中心：过程模拟与设计中心（CPSD）和材料计算中心（MCC）。这种联系具有战略意义，因为它反映了CPSD研究的中观和宏观现象与MCC研究的主要原子行为之间的重要耦合。三个特定的应用，按规模升序排列，是(i)耦合量子和连续介质模型的材料界面；（ii）金属微结构中随流体流动的枝晶凝固；（三）挤压淬火过程的组织演变与工艺优化

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.***