ArticleGlobal challenges (Hoboken, NJ)2019
The Constructions and Pyrolysis of 3D Kerogen Macromolecular Models: Experiments and Simulations.
Article in Global challenges (Hoboken, NJ), 2019. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 3 papers.
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3 citing papers in PubMed.
- Generation and properties of the new asphalt binder model using molecular dynamics (MD).Scientific reports · 2021Article
- Insights into Adsorption Characterization of Sulfated Xylans onto Poly(ethylene terephthalate).Polymers · 2020Article
- The Constructions and Pyrolysis of 3D Kerogen Macromolecular Models: Experiments and Simulations.Global challenges (Hoboken, NJ) · 2019Article
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4 authors.
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Abstract
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). The hybrid molecular dynamics/force-biased Monte Carlo (MD/fbMC) approach is used to simulate the pyrolytic process at the experimental temperature, which is lower than the conventional one. The gaseous products and residues obtained by the simulations agree with the experimental results, which means a reliable simulation method for pyrolysis at experimental temperature is provided. This study constructs the rational macromolecular models of kerogen by experiments, and proposes the mechanisms of typical reactions of kerogen pyrolysis, which may help in understanding the formation of shale oil and gas.
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