The Boltzmann-Monte-Carlo-Percolation (BMCP) model on pyrolysis of coal: The volatiles' reactions

It is well recognized that the reaction of volatiles generated from coal in pyrolysis is the main reaction determining the quality and quantity of the products such as the tar. Most of pyrolysis models reported however treat the volatiles' reaction by empirical correlations determined from a few experiments under limited conditions. This work studies the volatiles' reaction from a covalent bond view by adopting a bond “dissociation-coupling” mechanism that employs a Boltzmann-Monte-Carlo algorithm coupled with a products formation algorithm based on the percolation theory. The simulation results accord well with experimental data under a few assumptions on the “coupling” step. It shows that the method is promising to reasonably simulate the chemical nature of the volatiles' reaction. Furthermore, the bonds' “dissociation” step may be the rate-determining step in the “dissociation-coupling” mechanism of the volatiles' reaction.