Multiscale Design Tool Development for High Performance Nanocomposites

该奖项的研究目标是开发一种数值工具，以优化设计多尺度纳米复合材料。一个多物理场优化框架，使用较低的保真度模拟模型代替分子动力学材料模拟来驱动纳米复合材料的设计过程将导致这项工作。现有的分子动力学材料模拟在32处理器并行计算系统上可能需要长达24小时才能完成。与调用分子动态材料模拟相关联的高计算成本阻止了其在优化过程中单独使用，在优化过程中，达到解决方案可能需要数百次迭代。较低保真度的物理模型的使用，促进了这类材料设计问题的优化工具的使用。由研究人员开创的模型管理策略将被用来保证基于较低保真度信息的设计决策将在实际的纳米复合材料设计中产生改进。拟议的研究是材料设计工具的第一批开发之一，该工具在最佳设计框架内集成了原子和介观尺度模拟。如果成功，这项研究的结果将导致高温纳米陶瓷基复合材料的设计改进。拟议的多尺度设计工具将显着减少材料设计周期时间相比，昂贵的特设实验开发先进的纳米材料。在这项研究中开发的设计方法，当专门应用于SiC-Si 3 N4纳米复合材料，将有助于了解这些材料的适用性，未来的化石能源转换系统。在先进的化石燃料转化系统中，对更高效率和减少排放的需求将需要具有更高抗氧化性、抗腐蚀性、抗蠕变性和抗断裂性的材料。

The research objective of this award is the development of a numerical tool to optimally design multiscale nanocomposites. A multiphysics optimization framework that uses lower fidelity simulation models in place of molecular dynamic material simulations to drive the nanocomposite design process will result from this work. Existing molecular dynamic material simulations can take up to 24 hours to complete on a 32 processor parallel computing system. The high cost of computation associated with invoking the molecular dynamic material simulation prevents it from being used alone in the optimization process where reaching a solution may require hundreds of iterations. The use of lower fidelity physics models facilitates the use of optimization tools for this class of material design problems. Model management strategies pioneered by the investigators will be employed to guarantee that design decisions based on lower fidelity information will yield improvements in the actual nanocomposite material design. The proposed research is one of the first developments of a material design tool that integrates atomistic and meso-scale simulations within an optimum design framework. If successful, the results of this research will lead to improvements in the design of high-temperature nano-ceramic matrix composites. The proposed multiscale design tool will significantly reduce material design cycle times as compared to expensive ad-hoc experiments for developing advanced nanomaterials. The design methodology developed in this research, when applied specifically to SiC-Si3N4 nanocomposites, will be useful for understanding the applicability of these materials to future fossil energy conversion systems. The demand for higher efficiency and reduced emissions in advanced fossil-fuel conversion systems will require materials with higher oxidation, corrosion, creep, and fracture resistance.