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

## TL;DR

This paper introduces a method to track thermo-oxidation pathways in modified lignin structures using simulations, helping to identify reaction products and processes.

## Contribution

A novel tracking approach is developed to determine reaction pathways from reactive molecular dynamics simulations of lignin thermo-oxidation.

## Key findings

- The tracking approach successfully identified dominant reaction products from lignin thermo-oxidation simulations.
- Key bonds were monitored to determine individual steps in the thermo-oxidation reaction process.
- The methodology can be extended to study thermo-oxidative pathways in a broader range of chemical compounds.

## Abstract

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.