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Realistic molecular model of kerogen's nanostructure
Colin Bousige1,2, Camélia Matei Ghimbeu3, Cathie Vix-Guterl3
1Department of Civil and Environmental Engineering, Massachusetts Institute of Technology, 77 Massachusetts Avenue, Cambridge, Massachusetts 02139, USA.
Nature Materials
|February 2, 2016
Summary
This study models kerogen chemistry and mechanics, revealing how maturation affects shale gas properties and rupture mechanisms. Understanding these relationships is crucial for assessing the environmental impact of shale gas extraction.
Area of Science:
- Geochemistry
- Materials Science
- Petroleum Geology
Background:
- Kerogen is vital for hydrocarbon production in source rocks like gas shale.
- The relationship between kerogen's chemical structure, physical form, and mechanical behavior is not well understood.
- Environmental concerns regarding shale gas extraction necessitate a deeper understanding of kerogen properties.
Purpose of the Study:
- To develop realistic molecular models of kerogen to explore its nanostructure.
- To investigate the functional relationships between kerogen's geochemical, transport, elastic, and fracture properties.
- To link kerogen maturation to changes in its mechanical behavior.
Main Methods:
- Utilized a hybrid experimental-simulation approach.
- Created a series of realistic molecular models for mature and immature kerogens.
- Analyzed kerogen nanostructure, pore distribution, vibrational density of states, and stiffness.
Main Results:
- Developed validated molecular models predicting key kerogen features.
- Demonstrated that kerogen maturation increases the sp(2)/sp(3) hybridization ratio.
- Observed a shift in rupture mechanisms from plastic to brittle as kerogen matures.
Conclusions:
- Realistic molecular models offer insights into kerogen's complex properties.
- Kerogen maturation significantly alters its mechanical response, impacting shale behavior.
- This research provides a foundation for understanding shale gas properties and environmental implications.
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