Simulation-Based Design of Polymer Nanocomposites for Structural Applications

在传统的工程材料中，工程设计师经常从产品的列表数据库中选择材料，并完成检查概念设计是否满足性能要求的迭代过程。因此，最终的工程设计受到初始材料选择的阻碍。另一方面，材料设计师使用材料成分和加工方法库，目标是发现新特性如何从微观结构控制中产生。因此，材料设计的重点仅限于实现特定的性能增强，而不考虑材料的最终应用。有必要统一材料和工程设计过程，以便可以有意识地设计新材料，并将其纳入有用产品的特定目标，并且工程设计可以从基于材料的前期约束中解放出来。该项目将建立一个并行设计过程，结合自上而下的目标导向决策，以优化工程系统的性能，自下而上的约束感知算法，以有效地搜索聚合物纳米复合材料的可行材料设计领域。该研究项目将提供设计方法的创新，使我国的制造业以及能源和国防技术具有竞争优势。该奖项支持基础研究，以开发一种新的设计范式，称为并发，统一，状态感知的材料定制（CSTToM）。PI将采用贝叶斯方法搜索设计域，便于明确考虑过程各个方面的不确定性。在ESTToM框架中，计算机模拟（基于经验或第一原理）是捕获材料科学家领域知识的搜索过程的组成部分。该项目的假设是，自上而下的搜索过程中根深蒂固的CITToM框架将产生的产品与传统材料设计相比，具有上级性能。这一假设将在具有精确确定的材料微观结构、成分和加工方法的聚合物纳米复合材料的设计上进行测试，以应用于风能;特别是用于下一代风力涡轮机叶片的高强度、轻质复合材料。这项工作的更广泛的影响将超越为工程材料提供新的设计范例，包括本科生和研究生研究人员的培训，本科生和研究生接触创业世界，以及与K-12学生的联系，以激励他们从事STEM相关领域的职业。

In conventional engineered materials, an engineering designer often selects a material from tabulated databases of products and completes an iterative process of checking the adequacy of the conceptual design for meeting performance requirements. The final engineering design is thus handicapped by the initial material selection. A material designer, on the other hand, works with a library of material compositions and processing methodologies with a goal to discover how new properties emerge from microstructure control, for example. The focus of material design is thus limited to achieving specific property enhancements without considering the end application of the material. There is a need to unify the material and engineering design processes so that new materials can be intentionally designed with the specific goal of incorporation into a useful product, and the engineering design can be freed from the upfront material-based constraints. This project will establish a concurrent design process combining top-down goal-oriented decision-making to optimize engineering system performance with bottom-up constraint-aware algorithms to efficiently search the domain of feasible material designs for polymer nanocomposites. This research project will provide innovation in design methodologies, enabling a competitive advantage to our nation's manufacturing industries as well as energy and defense technologies. This award supports fundamental research for the development of a new design paradigm termed Concurrent, Unified, State-aware Tailoring of Materials (CUSToM). The PIs will take a Bayesian approach to searching over the design domain, facilitating explicit consideration of the uncertainties in every aspect of the process. In the CUSToM framework, computer simulation (either empirical or first-principles based) is an integral part of the search process capturing the material scientist's domain knowledge. The hypothesis underlying this project is that the top-down search processes engrained in the CUSToM framework will yield products with superior performance compared to those obtained with conventional materials design. This hypothesis will be tested on the design of polymer nanocomposites with precisely determined material microstructure, composition, and processing methods for applications in wind energy; specifically high-strength, light-weight composites for next generation wind turbine blades. The broader impacts of this work will go beyond providing a new design paradigm for engineered materials to include the training of undergraduate and graduate researchers, exposure of undergraduate and graduate students to the world of entrepreneurship, and outreach to K-12 students in order to motivate them towards careers in STEM related fields.