The objectives of this research are to use advanced chemical modeling tools and software to accelerate design and development of new high-temperature, high-impact engineering polycarbonate resins. The Principal Investigator will utilize atomistic molecular modeling methods, including energy minimization and molecular dynamics, to simulate and predict mechanical and thermal properties of unique, chemically-modified polycarbonates prior to their synthesis in the laboratory. These computer studies will allow a large number of potential new polycarbonate molecules to be screened for high-heat, impact toughness and ductility performance, thus avoiding costly and time-consuming laboratory scale-up and property testing. Based on the molecular screening studies, a small number of new, promising polycarbonate polymers will be synthesized and characterized, with assistance from General Electric Research and Development Center and Clark University. The results from the synthesis and testing of the computer-designed polymers will then be compared to the theoretical modeling predictions in order to validate and refine the fundamental property prediction algorithms. %%% Advanced molecular modeling tools and capabilities are critical technology components which enable US pharmaceutical and biotech industries to quickly and efficiently bring new drugs, pesticides and genetically-modified seeds and plants to market. This proposed research will attempt to demonstrate that molecular modeling tools can also have a significant impact on materials development, which would then directly benefit US chemical and polymer manufacturers. New, high-impact transparent polymers will find applications in fighter jet canopies, automotive and building window coverings, and unbreakable, reusable medical equipment. ***
