DMREF/GOALI: Discovery and Design of Additives for Novel Polymer Morphology and Performance

聚乙烯和聚丙烯等塑料构成了先进材料市场的一个重要且日益多样化的部门，因为它们具有独特的加工性，机械，热，光学甚至电子性能。从历史上看，这些材料已经发展和完善了几十年，主要是通过耗时的经验方法。 在当今世界，全球竞争力取决于新材料发现和开发的更短开发周期。例如，设计添加剂以生产比目前可用的更硬和更坚韧的轻质塑料将有利于能源和材料节约的社会和经济要求。 考虑到这些因素，该设计材料以革命和工程我们的未来（DMREF）授予学术界与工业界联系的机会（GOALI）项目旨在通过快速评估改变最终产品结构和性能的添加剂来加速先进塑料的开发。 它通过使用高性能计算的高通量筛选的迭代过程以及对“同类最佳”候选人的有针对性的实验来实现这一点。 这种方法代表了一种新的范式，可以促进美国的竞争力和创新实践，这反过来又转化为美国制造业经济中的就业创造。 与工业界就这一项目开展合作，为实现这些效益提供了一种机制。该项目通过工程师和科学家的教育和专业发展，以及通过将成功实践传播到先进材料发现的其他领域，进一步为社会服务。该项目设想的材料发现新范式是基于（i）分子水平模拟，（ii）实验验证，（iii）材料设计和优化以及（iv）工业应用的协同应用，以确定分子结构，形态和性能之间的基本关系。 在该计划中，这一范例是通过发现和设计添加剂（成核剂，澄清剂，纳米填料等）来实现的。这改变了聚烯烃的半结晶形态，从而也改变了它们的性能。分子模拟用于进行广泛的筛选添加剂类，然后在选择的情况下，使用一种新的技术来测量异相成核动力学实验验证。 进化策略和相关方法用于设计和优化添加剂类别内和添加剂类别之间的候选物，以便在工业合作者的实验室内进行后续合成，开发和表征。 该项目推进了关于如何通过合理设计可以操纵结晶动力学和半结晶形态的添加剂来改变聚烯烃的性质和性能的科学和技术知识。 它导致新的理论和计算方法，不仅预测成核动力学，但也提供洞察成核机制。

Plastics like polyethylene and polypropylene constitute an important and increasingly diverse sector of the advanced materials market, due to their unique combinations of processability, mechanical, thermal, optical and even electronic properties. Historically, these materials have been developed and refined over many decades, largely through time-consuming empirical methods. In today's world, global competitiveness depends on shorter development cycles for the discovery and development of new materials. For example, the design of additives to produce lightweight plastics that are stiffer and tougher than those currently available would benefit societal and economic requirements for energy and material conservation. With these things in mind, this Designing Materials to Revolutionize and Engineer our Future (DMREF) Grant Opportunities for Academic Liaison with Industry (GOALI) project seeks to accelerate the development of advanced plastics through the rapid evaluation of additives that change the structure, and therefor the properties, of the final product. It does so through an iterative process of high throughput screening using high performance computing, and targeted experimentation with "best in class" candidates. This approach represents a new paradigm that can contribute to US competitiveness and innovative practices, which in turn translate into job creation within the US manufacturing economy. Collaboration with industry on this project provides a mechanism to realize these benefits. This project further serves society through the education and professional development of engineers and scientists, and through propagation of successful practices into other areas of advanced materials discovery. The new paradigm for materials discovery envisioned for this project is based on the synergistic application of (i) molecular level simulation, (ii) experimental validation, (iii) materials design and optimization, and (iv) industrial application, to identify essential relationships between molecular structure, morphology and performance. In the program, this paradigm is realized through the discovery and design of additives (nucleating agents, clarifiers, nanofillers, etc.) that alter the semicrystalline morphology of polyolefins, and thereby their properties as well. Molecular simulations are used to conduct broad screenings of additive classes and then validated experimentally in select cases using a new technique to measure heterogeneous nucleation kinetics. Evolutionary strategies and related methods are used to design and optimize candidates within and across additive classes, for subsequent synthesis, development and characterization within the laboratories of the industrial collaborator. This project advances scientific and technical knowledge regarding how the properties and performance of polyolefins can be transformed through rational design of additives that can manipulate crystallization kinetics and semicrystalline morphology. It results in new theoretical and computational methods that not only predict nucleation kinetics, but also provide insight into nucleation mechanisms.