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表格数据库中选择一种材料，并完成检查概念设计是否满足性能要求的迭代过程。因此，最初的材料选择阻碍了最终的工程设计。另一方面，材料设计师使用材料组成和加工方法库，其目标是发现如何从微观结构控制中产生新的特性。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前期基于材料的限制中解脱出来。本项目将建立一个并行设计过程，将自上而下的目标导向决策与自下而上的约束感知算法相结合，以优化工程系统的性能，从而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，使我们国家的制造业以及能源和国防技术具有竞争优势。该奖项支持开发一种新的设计范式的基础研究，称为并行、统一、状态感知的材料裁剪（CUSToM）。pi将采用贝叶斯方法搜索设计领域，促进对过程每个方面的不确定性的明确考虑。在定制框架中，计算机模拟（无论是经验的还是基于第一性原理的）是获取材料科学家领域知识的搜索过程中不可或缺的一部分。这个项目背后的假设是，自定义框架中根深蒂固的自上而下的搜索过程将产生比传统材料设计获得的产品性能更好的产品。这一假设将在聚合物纳米复合材料的设计中得到验证，该复合材料具有精确确定的材料微观结构、组成和加工方法，可用于风能；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。这项工作的更广泛影响将不仅仅是为工程材料提供一个新的设计范式，还包括培养本科生和研究生研究人员，让本科生和研究生接触创业世界，以及向K-12学生推广，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.