(650f) A Voyage in PHA Chemical Space to Design Bio-Advantaged Functional Polymers

With a total plastic production of nearly ~8300 million metric tons till 2017; only a small fraction (~9%) of all the plastic produced in each year is recycled. The remaining ends up in landfills and oceans imposing a serious burden on the environment, contributing to a range of severe ecological problems from destruction of ecosystems to climate change. Towards this end, there has been a renewed interest in the development of bio-degradable polymers for a sustainable future. In particular, polyhydroxyalkanoates (PHAs) have emerged as a new class of bio-advantaged polymers with considerable potential to replace petroleum-based plastics. However, the large combinatorial chemical space associated with PHA-based polymer chemistry poses a significant bottleneck towards identification of optimal polymer candidates for desired applications. Our current research efforts use molecular dynamics (MD) simulations — in close coupling with experiments — to understand and establish structure-property relationships for PHAs. MD simulations have been carried out to predict the thermomechanical properties of PHAs with different chemistries, varying side chain lengths, copolymer compositions, and configurations. This knowledge not only provides rational chemical trends that can be directly used in application-specific polymer design, but can also serve as valuable input in informatics-based analysis for discovering novel and improved eco-friendly functional polymers.