Étude des mécanismes du craquage thermique par simulation dynamique moléculaire de géopolymères organiques avec un champ de force réactif (ReaxFF)

Abstract : Kerogen, the insoluble fraction of sedimentary organic matter, is a complex mixing of organic macromolecules, the structure of which evolves during geological times as a function of temperature mainly. The thermal evolution of kerogen is at the origin of hydrocarbon deposits in sedimentary basins. Understanding and quantifying the physicochemical processes associated to this transformation is therefore important to improve the evaluation of petroleum systems. During this study, two geopolymers were selected in order to represent the thermal decomposition of typical structures in natural kerogen. Firstly, an experimental protocol was set up (1) to define molecular structures of the geopolymers, and (2) to describe primary mechanisms of decomposition of both geopolymers. The two samples were analysed using off-line pyrolysis experiments, at five reference temperatures comprised between 200 to 300°C. A kinetic scheme accounting for early decomposition processes was derived from these experimental observations for each geopolymer. Secondly, molecular models were submitted to molecular dynamic simulations using a reactive force field (ReaxFF). ReaxFF simulations provided theoretical supports to the key-processes derived from laboratory experiments. On the overall, results of this study suggested that kinetic models in one step (= parallels reactions implemented in standard (commercial) basin simulators do not adequately reproduce the physicochemistry of organic matter decomposition processes in natural source rocks
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Elodie Salmon. Étude des mécanismes du craquage thermique par simulation dynamique moléculaire de géopolymères organiques avec un champ de force réactif (ReaxFF). Sciences de la Terre. Institut National Polytechnique de Lorraine, 2008. Français. ⟨NNT : 2008INPL003N⟩. ⟨tel-01752984⟩

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