Thermal decomposition process in algaenan of Botryococcus braunii race L. Part 2 : molecular dynamics simulations using the ReaxFF reactive force field
Elodie Salmon, Adri C. T. van Duin, François Lorant, Paul-Marie Marquaire, William A. Goddard III
Abstract
This paper reports ReaxFF MD simulation results on pyrolysis of a molecular model of the algaenan Botryococcus braunii race L biopolymer, specifically, ReaxFF predictions on the pyrolysis of prototypical chemical structures involving aliphatic chain esters and aldehydes. These preliminary computational experiments are then used to analyze the thermal cracking process within algaenan race L biopolymers. The simulations indicate that the thermal decomposition of the algaenan biopolymer is initiated by the cleavage of a C–O bond in the ester group, followed by the release of carbon dioxide. We also observe a significant, strongly temperature dependent, release of ethylene. This degradation mechanism leads to products similar to those observed in pyrolysis experiments, validating this computational approach.
Group Members
Salmon, E., Duin, A. C. T. v., Lorant, F., Marquaire, P., & III, W. A. G. (2008). Thermal decomposition process in algaenan of Botryococcus braunii race L. Part 2 : molecular dynamics simulations using the ReaxFF reactive force field. *Organic Geochemistry*, *40*(3), 416-427. https://doi.org/10.1016/j.orggeochem.2008.08.012