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 m...

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Autores principales:	Philippe F. Weck, Eunja Kim, Yifeng Wang, Jessica N. Kruichak, Melissa M. Mills, Edward N. Matteo, Roland J.-M. Pellenq
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2017
Materias:	Medicine R Science Q
Acceso en línea:	https://doaj.org/article/c6d85091d8d44f16b95a3775d42616ad
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spelling	oai:doaj.org-article:c6d85091d8d44f16b95a3775d42616ad2021-12-02T16:06:22ZModel representations of kerogen structures: An insight from density functional theory calculations and spectroscopic measurements10.1038/s41598-017-07310-92045-2322https://doaj.org/article/c6d85091d8d44f16b95a3775d42616ad2017-08-01T00:00:00Zhttps://doi.org/10.1038/s41598-017-07310-9https://doaj.org/toc/2045-2322Abstract 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.Philippe F. WeckEunja KimYifeng WangJessica N. KruichakMelissa M. MillsEdward N. MatteoRoland J.-M. PellenqNature PortfolioarticleMedicineRScienceQENScientific Reports, Vol 7, Iss 1, Pp 1-8 (2017)
institution	DOAJ
collection	DOAJ
language	EN
topic	Medicine R Science Q
spellingShingle	Medicine R Science Q Philippe F. Weck Eunja Kim Yifeng Wang Jessica N. Kruichak Melissa M. Mills Edward N. Matteo Roland J.-M. Pellenq Model representations of kerogen structures: An insight from density functional theory calculations and spectroscopic measurements
description	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 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.
format	article
author	Philippe F. Weck Eunja Kim Yifeng Wang Jessica N. Kruichak Melissa M. Mills Edward N. Matteo Roland J.-M. Pellenq
author_facet	Philippe F. Weck Eunja Kim Yifeng Wang Jessica N. Kruichak Melissa M. Mills Edward N. Matteo Roland J.-M. Pellenq
author_sort	Philippe F. Weck
title	Model representations of kerogen structures: An insight from density functional theory calculations and spectroscopic measurements
title_short	Model representations of kerogen structures: An insight from density functional theory calculations and spectroscopic measurements
title_full	Model representations of kerogen structures: An insight from density functional theory calculations and spectroscopic measurements
title_fullStr	Model representations of kerogen structures: An insight from density functional theory calculations and spectroscopic measurements
title_full_unstemmed	Model representations of kerogen structures: An insight from density functional theory calculations and spectroscopic measurements
title_sort	model representations of kerogen structures: an insight from density functional theory calculations and spectroscopic measurements
publisher	Nature Portfolio
publishDate	2017
url	https://doaj.org/article/c6d85091d8d44f16b95a3775d42616ad
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Model representations of kerogen structures: An insight from density functional theory calculations and spectroscopic measurements

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