作者: Elodie Salmon , Françoise Behar , François Lorant , Patrick G. Hatcher , Pierre Metzger
DOI: 10.1016/J.ORGGEOCHEM.2008.11.007
关键词:
摘要: The thermal reactivity of organic matter in source rocks is usually kinetically represented by a set parallel and independent first order reactions. This approach assumes that only defunctionalization reactions take place upon decomposition, regardless the chemical nature kerogen. We have developed new method for evaluating maturation pathways an important kerogen-forming geopolymer, algaenan, involving molecular dynamic reactive modeling based on quantum mechanics to reproduce maturation. To achieve this, structural model constructed models from literature analytical characterization our samples using modern 1D 2D nuclear magnetic resonance spectroscopy (NMR), fourier transform infrared (FTIR) elemental analysis. Then, decomposition algaenan performed at low conversion describe initial transformations analytically. In additional step, observed changes are quantitatively qualitatively compared simulated models. From this detailed reaction schemes extracted primary cracking mechanisms