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Model representations of kerogen structures: An insight from density functional theory calculations and spectroscopic measurements
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. Ho...
Autores principales: | , , , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
Nature Publishing Group UK
2017
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5539101/ https://www.ncbi.nlm.nih.gov/pubmed/28765559 http://dx.doi.org/10.1038/s41598-017-07310-9 |
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author | Weck, Philippe F. Kim, Eunja Wang, Yifeng Kruichak, Jessica N. Mills, Melissa M. Matteo, Edward N. Pellenq, Roland J.-M. |
author_facet | Weck, Philippe F. Kim, Eunja Wang, Yifeng Kruichak, Jessica N. Mills, Melissa M. Matteo, Edward N. Pellenq, Roland J.-M. |
author_sort | Weck, Philippe F. |
collection | PubMed |
description | 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 | Online Article Text |
id | pubmed-5539101 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2017 |
publisher | Nature Publishing Group UK |
record_format | MEDLINE/PubMed |
spelling | pubmed-55391012017-08-07 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. Sci Rep Article 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. Nature Publishing Group UK 2017-08-01 /pmc/articles/PMC5539101/ /pubmed/28765559 http://dx.doi.org/10.1038/s41598-017-07310-9 Text en © The Author(s) 2017 Open Access This article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons license, and indicate if changes were made. The images or other third party material in this article are included in the article’s Creative Commons license, unless indicated otherwise in a credit line to the material. If material is not included in the article’s Creative Commons license and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this license, visit http://creativecommons.org/licenses/by/4.0/. |
spellingShingle | Article Weck, Philippe F. Kim, Eunja Wang, Yifeng Kruichak, Jessica N. Mills, Melissa M. Matteo, Edward N. Pellenq, Roland J.-M. Model representations of kerogen structures: An insight from density functional theory calculations and spectroscopic measurements |
title | 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_short | 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 |
topic | Article |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5539101/ https://www.ncbi.nlm.nih.gov/pubmed/28765559 http://dx.doi.org/10.1038/s41598-017-07310-9 |
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