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

Research output: Contribution to journalArticle

64 Scopus citations

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.

Original languageEnglish (US)
Pages (from-to)416-427
Number of pages12
JournalOrganic Geochemistry
Volume40
Issue number3
DOIs
StatePublished - Mar 1 2009

All Science Journal Classification (ASJC) codes

  • Geochemistry and Petrology

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