Experimental and Molecular Simulation Studies of Huadian Oil Shale Kerogen

Pan, Shuo; Zhou, Huaiyu; Wang, Qing; Bai, Jingru; Cui, Da; Wang, Xinmin

doi:10.1021/acsomega.2c01174

Cited by 7 publications

(3 citation statements)

References 59 publications

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“…In some of these studies, several isomers of the kerogen model are considered, differing in their degree of branching or functional groups localization. The isomer with lowest energy was selected as the more representative. − Validation of the selected model using 13 C NMR chemical shifts computed using density functional theory was also performed by Guan et al Liu et al used an iterative refinement strategy, based on empirical NMR calculations, to select the most representative molecule for a Marcellus kerogen sample . A bulk model was then produced, and the computed pair distribution function G ( r ) and structure factor S ( Q ) were compared to experimental results from X-ray total scattering measurements, showing relatively poor agreement.…”

Section: Kerogen Modelsmentioning

confidence: 99%

“…Ungerer’s methodology for building “kerogen molecules” was applied to many other kerogen samples, including Chinese Silurian, Huadian , and Longkou, as well as the US Marcellus shale . In this approach, models are constructed using data from a wide range of experimental techniques, including ultimate (i.e., elemental) analysis, 13 C solid state NMR, Fourier transformed infrared spectroscopy (FTIR), X-ray photoelectron spectroscopy (XPS), X-ray diffraction (XRD), etc.…”

Section: Kerogen Modelsmentioning

confidence: 99%

“…49,50,52 Ungerer's kerogen molecules have been used in numerous simulation studies in the past decade (see the following sections on gas thermodynamics and transport) and are by far the most widely used atomistic kerogen models. Ungerer's methodology for building "kerogen molecules" was applied to many other kerogen samples, including Chinese Silurian, 53 Huadian 54,55 and Longkou, 56 as well as the US Marcellus shale. 57 In this approach, models are constructed using data from a wide range of experimental techniques, including ultimate (i.e., elemental) analysis, 13 C solid state NMR, Fourier transformed infrared spectroscopy (FTIR), Xray photoelectron spectroscopy (XPS), X-ray diffraction (XRD), etc.…”

Section: Kerogen Modelsmentioning

confidence: 99%

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Development of Atomistic Kerogen Models and Their Applications for Gas Adsorption and Diffusion: A Mini-Review

et al. 2023

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With the emergence of shale gas, numerous atomic-scale models of kerogen have been proposed in the literature. These models, which attempt to capture the structure, chemistry, and porosity of kerogens of various types and maturities, are nowadays commonlyif not routinelyused to gain nanoscale insights into the thermodynamics and dynamics of complex and important processes such as hydrocarbon recovery and carbon sequestration. However, modeling such a complex, disordered, and heterogeneous material is a particularly challenging task. It implies that important underlying assumptions and simplifications, which can significantly affect the predicted properties, have to be made when constructing the kerogen models. In this mini review, we discuss the existing atomistic models of kerogen by categorizing them according to the different approaches and assumptions used during their construction. For each type of model, we also describe how the construction strategy can impact the prediction of certain properties. Important work on kerogen interactions with gas and oil, from both the point of view of equilibrium adsorption (including adsorption-induced deformation) and transport, are described. Possible improvements and upscaling strategiesto better account for kerogen in its geological environmentare also discussed.

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