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

Weck, Philippe F.; Kim, Eunja; Wang, Yifeng; Kruichak, Jessica N.; Mills, Melissa M.; Matteo, Edward N.; Pellenq, Roland J. -M.

doi:10.1038/s41598-017-07310-9

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

Journal Article · Tue Aug 01 00:00:00 EDT 2017 · Scientific Reports

DOI:https://doi.org/10.1038/s41598-017-07310-9· OSTI ID:1399488

Weck, Philippe F. ^[1]; Kim, Eunja ^[2]; Wang, Yifeng ^[1]; Kruichak, Jessica N. ^[1]; Mills, Melissa M. ^[1]; Matteo, Edward N. ^[1]; Pellenq, Roland J. -M. ^[3]

Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
Univ. of Nevada, Las Vegas, NV (United States). Dept. of Physics and Astronomy
Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States). MultiScale Materials Science for Energy and Environment (MSE2), The Joint CNRS-MIT Lab. Dept. of Civil and Environmental Engineering; Aix-Marseille Univ., Marseille (France). Interdisciplinary Center of Nanoscience of Marseille (CINaM)

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 spectroscopic measurements, we here show that a large gap may still remain between the existing model representations and actual kerogen structures, therefore calling for new model development. Using DFPT, we calculated Fourier transform infrared (FTIR) spectra for six most widely used kerogen structure models. The computed spectra were then systematically compared to the FTIR absorption spectra collected for kerogen samples isolated from Mancos, Woodford and Marcellus formations representing a wide range of kerogen origin and maturation conditions. Limited agreement between the model predictions and the measurements highlights that the existing kerogen models may still miss some key features in structural representation. A combination of DFPT calculations with spectroscopic measurements may provide a useful diagnostic tool for assessing the adequacy of a proposed structural model as well as for future model development. This approach may eventually help develop comprehensive infrared (IR)-fingerprints for tracing kerogen evolution.

View Accepted Manuscript (DOE)

Research Organization:: Sandia National Laboratories (SNL-NM), Albuquerque, NM (United States)

Sponsoring Organization:: USDOE National Nuclear Security Administration (NNSA); SNL Laboratory Directed Research and Development (LDRD) Program; National Research Agency (ANR) (France)

Grant/Contract Number:: AC04-94AL85000

OSTI ID:: 1399488

Report Number(s):: SAND2017-0775J; 650701

Journal Information:: Scientific Reports, Journal Name: Scientific Reports Vol. 7; ISSN 2045-2322

Publisher:: Nature Publishing GroupCopyright Statement

Country of Publication:: United States

Language:: English

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