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.
Highlights
Kerogens are extracted from deep shales to study pyrolysis of deep shale associative adsorption in the rock and organic pores surface, and partly in the samples
The band near 1600 cm−1 represents the characteristic peak of aromatic ring, and the wavenumber of ether is in 1300–1000 cm−1
Songliao kerogen is with strong absorption peaks located in the region of 2850–3050 cm−1, and the absorption peak of aromatic ring is weaker than that of saturated carbon bonds
Summary
Kerogens are extracted from deep shales to study pyrolysis of deep shale associative adsorption in the rock and organic pores surface, and partly in the 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. The effects of temperature and heating rate on the chemical kinetics of kerogen form of dissociative adsorption and free state.[1] A complex structure is formed in shale reservoirs with a large number of micro-nanopores in the range of 2–50 nm by small-angle scattering, focused ion beam/scanning electron microscopy This study nanopores of rock with the changing reservoir pressure, and adsorption phase transition occurs.[3,4] The studies of the kerogen molecular structure and the hydrocarbon generation can help to eluconstructs the rational macromolecular models of kerogen by experiments, cidate the organic matter-generating oil/. Proposes the mechanisms of typical reactions of kerogen pyrolysis, which may help in understanding the formation of shale oil and gas. Introduction are still unknown, as kerogen has an amorphous structure and it is difficult to separate from shale and insoluble in common
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