The Constructions and Pyrolysis of 3D Kerogen Macromolecular Models: Experiments and Simulations.
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ABSTRACT:
SUBMITTER: Wang X
PROVIDER: S-EPMC6498132 | biostudies-literature | 2019 May
REPOSITORIES: biostudies-literature
Publications
The Constructions and Pyrolysis of 3D Kerogen Macromolecular Models: Experiments and Simulations.
Wang XiaoHe X Huang XianFu X Lin Kui K Zhao Ya-Pu YP
Global challenges (Hoboken, NJ) 20190407 5
Kerogens are extracted from deep shales to study pyrolysis of deep shale samples. The 2D molecular models of kerogens are obtained by a series of physical and chemical experiments by which the macromolecular models of kerogens are constructed. Then, the reasonable 3D macromolecular models are established by molecular mechanics and global energy minimization. The effects of temperature and heating rate on the chemical kinetics of kerogen pyrolysis are studied using reactive force field (ReaxFF). ...[more]
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