Thermal decomposition processes in algaenan of Botryococcus braunii race L. Part 1: Experimental data and structural evolution

The thermal reactivity of organic matter in source rocks is usually kinetically represented by a set of parallel and independent first order reactions. The approach assumes that only defunctionalisation reactions take place upon thermal decomposition, regardless of the chemical nature of kerogen. We have developed a new method for evaluating maturation pathways for an important kerogen-forming geopolymer, algaenan from the alga Botryococcus braunii (B. braunii), involving molecular dynamic reactive modelling based on quantum mechanics to reproduce maturation. To achieve this, a structural model is first constructed on the basis of models from the literature and analytical characterization of our samples using modern 1D and 2D nuclear magnetic resonance spectroscopy (NMR), Fourier transform infrared spectroscopy (FTIR) and elemental analysis (EA). Then, thermal decomposition of the algaenan is performed at low conversion in order to describe the initial transformations analytically. In an additional step, the observed chemical changes are quantitatively and qualitatively compared to simulated maturation from the molecular models. From this simulated maturation detailed reaction schemes are extracted for primary cracking mechanisms.