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

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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.