Abstract: Polymers are very large molecules containing repeating subunits. Some examples of common synthetic polymers include nylon, polyethylene, polyester, teflon, and epoxy. Finding ways to recycle and reuse polymers is vital to the sustainability efforts involved in reducing the environmental impact of plastics used in mass production settings. Thermosets, which are networks of cross-linked polymers, are currently most used in mass production settings as opposed to thermoplastics due to the increased durability of thermosets. While thermoplastics are easily recycled due to a lack of cross-links which also contributes to their reduced durability, thermosets are extremely hard to recycle and thus usually left to decompose. Covalent Adaptable Networks (CANs) are starting to be investigated as alternatives to thermosets due to their potential to be able to be recycled at elevated temperatures, due to the reversibility of their cross-links. Diels-Alder reactions are a class of reversible cycloadditions that form covalent bonds and yield no byproducts. Due to their reversibility and lack of byproducts, Diels-Alder products are great candidates for reversible cross-links to be used in CANs. The addition of furan and maleimide (and their analogs) is a prevalent example of a reversible Diels-Alder reaction that involves the addition of a 4 pi-electron “diene” to a 2 pi-electron”dienophile” making it a “[4+2] cycloaddition”. “[6+4] cycloadditions” could also be candidates for reversible cross-links, however, they have not been explored as thoroughly. This project focuses on computational modeling of several [6+4] cycloadditions to investigate the viability of such reactions as active components in CANs.
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Thursday, July 29th 1:15-2:30pm EDT