Tracking Thermo-Oxidation Reaction Products and Pathways of Modified Lignin Structures from Reactive Molecular Dynamics Simulations.

Thermo-oxidation of biomass is an important process that occurs through a variety of reaction pathways depending on the chemical nature of the molecules and reaction conditions. These processes can be modeled using reactive molecular dynamics to study chemical reactions and the evolution of converted molecules over time. The advantage of this approach is that many molecules can be modeled, but it is challenging to use the large amount of data obtained from such a simulation to determine reaction products and pathways. In this study, we developed a tracking approach to identify the reaction pathways of the dominant reaction products from reactive molecular dynamics simulations. We demonstrated the approach for thermo-oxidation reactions of modified model lignin compounds. For two modified lignin structures, we tracked the evolving chemical species to find the most common reaction products. Subsequently, we monitored specific bonds to determine the individual steps in the reaction process. This combined approach of reactive molecular dynamics and tracking enabled us to identify the most likely thermo-oxidation pathways. The methodology can be used to investigate the thermo-oxidative pathways of a wider range of chemical compounds.