Structure-Property Mappings for Bio-Advantaged Polyhydroxyalkanoate (PHA)-based Polymers

A steady increase in the consumption and rapid disposal of plastic products is currently imposing a stringent burden on the environment—translating into a range of severe problems from destruction of ecosystems to climate change. As a potential solution, biosynthetic and
biodegradable polymers, such as Polyhydroxyalkanoates (PHAs), have emerged as a possible alternative material that can help drive the transition of our society to a more sustainable future. The underlying large combinatorial chemical space, however, poses a significant bottleneck towards identification of application-specific promising PHA-based candidate polymers. While a direct experimental-based exploration is impractical in this vast space, data-enabled screening approaches rely on our ability to accumulate accurate databases of key polymer properties. Towards this end, we are currently involved in an effort that employs molecular dynamics simulations—in a close coupling with experiments—to understand and establish accurate structure-property relationships for this bio-advantaged polymer class. In addition to providing molecular-level insights into the mechanistic origins of polymer functionalities, the generated data is expected to serve as an input for further informatics-based analysis.