Thermal decomposition process in algaenan of Botryococcus braunii

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• 作者：Elodie Salmon ; Adri C.T. van Duin ; Franç ; ois Lorant ; Paul-Marie Marquaire ; William A. Goddard III
• 刊名：Organic Geochemistry
• 出版年：2009
• 出版时间：March 2009
• 年：2009
• 卷：40
• 期：3
• 页码：416-427
• 全文大小：517 K

文摘

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.