DMREF/GOALI: Computational and Experimental Discovery and Development of Additives for Novel Polymer Morphology and Performance

该项目是学术界和工业界之间的合作，由设计材料革命和工程师我们的未来（DMREF）和学术界与工业界联络的赠款机会（GOALI）计划赞助。 其目标是基于分子水平模拟和实验测试的协同应用，为材料研究建立一个新的范例，以确定分子结构，形态和性能之间的基本关系。 在这里提出的计划中，这一范例将通过发现和开发改变塑料形态和性能的添加剂（例如成核剂，澄清剂）来实现。分子模拟将被用来调查现有的和假设的添加剂，以证明加速和确定合理的趋势结晶动力学。 对选定添加剂的深入评价将用于证明发现过程的完善，并确定当前模拟可以区分不同添加剂效果的精度。实验流变学和结构表征将用于验证结晶动力学，并建立结晶动力学与最终形态和性能之间的联系。先进材料及其制造的全球竞争力对经济发展和国家安全至关重要。它越来越依赖于更短的发现和开发周期。 塑料，特别是聚烯烃，是重要的先进材料，由于其独特的组合的加工性，机械，热，光学，甚至电子性能。当前项目的一个成果可能是新定制的添加剂，为材料提供卓越的性能组合，例如既硬又坚韧的轻质聚烯烃。 更广泛地说，通过推进缩短材料发现和开发周期的新模式，该计划有助于提高美国的竞争力。按照先进制造业伙伴关系和材料基因组倡议的目标，提高竞争力和创新做法转化为美国制造业经济中创造就业机会。

This project is a collaboration between academia and industry sponsored by the Designing Materials to Revolutionize and Engineer our Future (DMREF) and Grant Opportunities for Academic Liaison with Industry (GOALI) programs. Its objective is to prototype a new paradigm for materials research based on the synergistic application of molecular level simulation and experimental testing, to identify the essential relationships between molecular structure, morphology and performance. In the program proposed here, this paradigm will be realized through the discovery and development of additives (e.g. nucleating agents, clarifiers) that alter the morphology and properties of plastics. Molecular simulations will be used to survey existing and hypothetical additives, to demonstrate speed-up and to identify sensible trends in crystallization kinetics. In-depth evaluation of selected additives will be used to demonstrate refinement of the process of discovery and to identify the precision with which current simulations can distinguish the effects of different additives. Experimental rheological and structural characterization will be used to validate heuristics and to establish the connection between crystallization kinetics and ultimate morphologies and properties.Global competitiveness in advanced materials and their manufacture is essential to economic development and national security. It relies increasingly on shorter discovery and development cycles. Plastics, particularly polyolefins, are important advanced materials, due to their unique combination of processability, mechanical, thermal, optical and even electronic properties. One outcome of the current project may be newly tailored additives that provide materials with exceptional property combinations, such as lightweight polyolefins that are both stiff and tough. More broadly, by advancing a new paradigm that shortens the cycle for materials discovery and development, this program contributes to United States competitiveness. Increased competitiveness and innovative practices translate into job creation within the United States manufacturing economy, in accordance with the goals of the Advanced Manufacturing Partnership and the Materials Genome Initiative.