Pyrolysis is a promising route to convert biomass to renewable fuels and chemicals. Studying such reactions in a molten environment is extremely challenging. To tackle this, we use ab initio quantum chemical calculations and molecular dynamics (MD) to study high temperature cellulose depolymerization as well as the role of local environments created within the melt. In addition to these melt effects, we also study the catalytic effects of naturally present group I and II metals on influencing pyrolytic product diversification. Our group is currently also focusing on the development of a MD-coupled-KMC (Kinetic Monte Carlo) framework to allow us to track the changing compositions during reaction through simulations. Computational methodologies developed as part of this research can easily be extended to other pyrolytic melt systems. An ongoing research of our group focuses on developing a simulation framework to track depolymerization of polyolefin-based plastics. This research would aid in the development of plastic recycling technologies.
Image Reference: Maliekkal, V.; Maduskar, S.; Saxon, D. J.; Nasiri, M.; Reineke, T. M.; Neurock, M.; Dauenhauer, P. ACS Catal. 2019, 9 (3), 1943–1955.
