Thermodynamics of Ring-Opening Polymerisation Informatics Collection (TROPIC): a database to enable polymer chemical recycling.

Abstract

The development of artificial intelligence and machine learning in chemistry is opening new avenues for data-driven discoveries. However, the application of such methodologies in polymer chemistry has been hampered due to the complex structure-properties relationship of polymers and the lack of (meta)data available. Recent efforts have been made to experimentally determine or computationally evaluate thermodynamic parameters associated with (de)polymerisation reactions, such as enthalpy and entropy of polymerisation, as well as ceiling temperature, to design polymers primed for chemical recycling. Here, we report TROPIC (Thermodynamics of Ring-Opening Polymerisation Informatics Collection), an open-source database harnessing experimental and computational thermodynamic parameters for ring-opening polymerisation (ROP) from the academic literature. TROPIC links thermodynamic parameters with the experimental conditions or the computation methodologies used to determine them, to allow further analysis. TROPIC can be accessed via an interactive website or application programming interface (API) and presents a first step towards facilitating the data-driven discovery of novel functional polymers.