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Model representations of kerogen structures: An insight from density functional theory calculations and spectroscopic measurements

Model representations of kerogen structures An insight from density functional theory calculations and spectroscopic measurements

Abstract Molecular structures of kerogen control hydrocarbon production in unconventional reservoirs. Significant progress has been made in developing model representations of various kerogen structures. These models have been widely used for the prediction of gas adsorption and migration in shale matrix. However, using density functional perturbation theory (DFPT) calculations and vibrational

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