Chemical and probabilistic modelling of complex reactions: A lignin depolymerization example

Abstract

A new approach to the analysis of complex reaction systems in terms of model compound information is described using lignin depolymerization as a specific example. Model compound reaction pathways and kinetics were incorporated into a Monte Carlo-based mathematical model of lignin depolymerization. The flexibility of this stochastic modelling approach allowed for the accounting of fundamental differences between model compounds and the moieties within the real systems they are meant to mimic. Moreover, the model is truly a priori since its parameters are deduced from model compound experiments and contain no information from experiments with actual lignins