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

The Constructions and Pyrolysis of 3D Kerogen Macromolecular Models: Experiments and Simulations

“…The XPS spectra were divided into several fitting peaks to calculate the relative contents of chemical states, because there are one more chemical states of these elements . The fitting peaks filled by different colors correspond to different chemical states of elements which are shown in Figure and Table 2 .…”

“…Previous studies have confirmed the feasibility and accuracy of ReaxFF simulation of coal pyrolysis . Then the ReaxFF method has been extended and applied to the pyrolytic simulation of kerogen . However, the reaction process and intermediate products of hydrocarbon generation are rarely reported, and the simulation temperature is much higher than experimental temperature.…”

Phylogenetic investigation of the aliphatic, non-hydrolyzable biopolymer algaenan, with a focus on green algae

“…Analysis is has traditionally been restricted to techniques that yield information about the overall chemical nature of the biopolymer, such as Fourier transform infrared spectrometry (FTIR) or nuclear magnetic resonance ( 13 C NMR), but do not provide an exact molecular composition. Pyrolysis-gas chromatography-mass spectrometry (py-GC-MS) has been widely used to evaluate the molecular entities comprising algaenan, but there are many aspects of the overall structure that this method cannot address, though some progress has been made using thermal decomposition models (Salmon et al, 2009;Salmon et al, 2008). Metzger et al (2007 combined pulse-field gradient NMR analysis and classical chemistry to infer that algaenan from Botryococcus braunii strain B is formed by intermolecular condensation of aliphatic polyunsaturated dialdehydes with triterpene diol (B-race) , or tetraterpene diol (L-race) moieties (Metzger et al, 2007).…”

Computational chemistry studies of phenolic resin

“…Among the many studies which have used ReaxFF, four have been reported which address the thermal stability of polymers (poly(dimethylsiloxane) 16 , phenolic resin 17 and model lignite coals 18,19 ) all of which are the work of the van Duin and Goddard groups. In a study of initial stage phenolic resin carbonization Jiang et al 17 placed 16 oligomers parallel to the y-axis of a simulation cell whose dimensions were varied to give a density of 1.25 g cm -3 which is representative of typical resins.…”