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Thermal decomposition process in algaenan of Botryococcus braunii race L. Part 2 : molecular dynamics simulations using the ReaxFF reactive force field

Salmon, Elodie and van Duin, Adri C. T. and Lorant, François and Marquaire, Paul-Marie and Goddard, William A., III (2009) 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). pp. 416-427. ISSN 0146-6380. https://resolver.caltech.edu/CaltechAUTHORS:20090413-141553749

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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.


Item Type:Article
Related URLs:
URLURL TypeDescription
http://dx.doi.org/10.1016/j.orggeochem.2008.08.012DOIArticle
ORCID:
AuthorORCID
van Duin, Adri C. T.0000-0002-3478-4945
Goddard, William A., III0000-0003-0097-5716
Additional Information:© 2008 Elsevier Ltd. Received 15 May 2008; revised 16 August 2008; accepted 27 August 2008. Available online 17 October 2008. The computational facilities used for this research were provided by grants from DARPA-ONR and DARPA-ARO. Other support was provided by ONR (N00014-05-1-0778) and by GeoForschungs- Zentrum Potsdam (GPM 200700350). We also thank Jim Kubicki and Thomss Sewell for their constructive review of this manuscript.
Funders:
Funding AgencyGrant Number
Defense Advanced Research Projects Agency (DARPA)UNSPECIFIED
Army Research Office (ARO)UNSPECIFIED
GeoForschungsZentrum PotsdamGPM 200700350
Office of Naval Research (ONR)N00014-05-1-0778
Issue or Number:3
Record Number:CaltechAUTHORS:20090413-141553749
Persistent URL:https://resolver.caltech.edu/CaltechAUTHORS:20090413-141553749
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:13956
Collection:CaltechAUTHORS
Deposited By: Tony Diaz
Deposited On:04 Aug 2009 23:12
Last Modified:03 Oct 2019 00:45

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