Three-Dimensional Model Reconstruction of Intact Shale Gas Reservoir Based on the Composition, Structure, and Content of Different Components

Weidong Xie; Yu Liu; Xiaofei Fu; Haixue Wang; Huajun Gan; Hua Wang; Veerle Vandeginste; Jiyao Wang; Fei Jiang

doi:10.1007/s12583-025-0322-2

Volume 37 Issue 5

Oct 2026

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Journal of Earth Science > 2026 > 37(5): 2177-2194.

Weidong Xie, Yu Liu, Xiaofei Fu, Haixue Wang, Huajun Gan, Hua Wang, Veerle Vandeginste, Jiyao Wang, Fei Jiang. Three-Dimensional Model Reconstruction of Intact Shale Gas Reservoir Based on the Composition, Structure, and Content of Different Components. Journal of Earth Science, 2026, 37(5): 2177-2194. doi: 10.1007/s12583-025-0322-2

Citation:

Weidong Xie, Yu Liu, Xiaofei Fu, Haixue Wang, Huajun Gan, Hua Wang, Veerle Vandeginste, Jiyao Wang, Fei Jiang. Three-Dimensional Model Reconstruction of Intact Shale Gas Reservoir Based on the Composition, Structure, and Content of Different Components. Journal of Earth Science, 2026, 37(5): 2177-2194. doi: 10.1007/s12583-025-0322-2

Citation:

Weidong Xie, Yu Liu, Xiaofei Fu, Haixue Wang, Huajun Gan, Hua Wang, Veerle Vandeginste, Jiyao Wang, Fei Jiang. Three-Dimensional Model Reconstruction of Intact Shale Gas Reservoir Based on the Composition, Structure, and Content of Different Components. Journal of Earth Science, 2026, 37(5): 2177-2194. doi: 10.1007/s12583-025-0322-2

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Three-Dimensional Model Reconstruction of Intact Shale Gas Reservoir Based on the Composition, Structure, and Content of Different Components

doi: 10.1007/s12583-025-0322-2

1.
Sanya Offshore Oil & Gas Research Institute, Northeast Petroleum University, Sanya 572024, China
2.
Key Laboratory of Tectonics and Petroleum Resources of Ministry of Education, China University of Geosciences (Wuhan), Wuhan 430074, China
3.
College of Geoscience and Surveying Engineering, China University of Mining and Technology, Beijing 102206, China
4.
KU Leuven, Campus Bruges, Department of Materials Engineering, Bruges BE 8200, Belgium
5.
School of Resources and Geosciences, China University of Mining and Technology, Xuzhou 221008, China

More Information

Corresponding author: Weidong Xie, xwd@nepu.edu.cn; Jiyao Wang, jywang@cumt.edu.cn
Received Date: 08 Apr 2025
Accepted Date: 19 Jun 2025
Issue Publish Date: 30 Oct 2026

Abstract

Abstract

Shale has strong compositional and structural heterogeneity, and its molecular structure model accuracy is a bottleneck which limits the molecular simulation results. To improve the reproducibility of three-dimensional (3D) intact shale models and enhance the reliability of molecular simulation results. The chemical composition of the carbon skeleton, functional groups, and chemical bonds in organic matter (OM) was quantitatively characterized through a combination of methods including ¹³C nuclear magnetic resonance (NMR), Fourier transform infrared spectroscopy (FTIR), and X-ray photoelectron spectroscopy (XPS). The two-dimensional (2D) OM structure was reconstructed according to the above experimental results in software ACD/C + H NMR, until the iterative validation of ¹³C NMR profiles was successfully obtained. Then, the 3D OM structure was reconstructed in software Material Studio (MS) based on the reconstructed 2D structure after geometric optimization and annealing. It is a 3.23 nm × 3.23 nm × 3.23 nm (α = β = γ = 90°) cell with a molecular formula of C_{1 900}H_{1 340}O₂₄₀N₁₀₀ and a relative molecular mass of 29 380. Density and porosity of experimental and calculated results were compared to validate its precision, the results exhibit low relative errors of 2.0% and 1.6%, respectively. Finally, the 3D intact shale structure was reconstructed based on the total organic matter content (TOC) and mineralogical composition data, with the fractions of 936 quartz, 73 illite, 19 kaolinite, five chlorite, and two 2D OM structures, respectively. Its cell size is 6.21 nm × 6.21 nm × 6.21 nm (α = β = γ = 90°). The 3D intact shale structure was also validated by experimental and calculated results on porosity and density, with relative errors of 2.8% and 1.3%, respectively. The density deviation is mainly caused by the density differences in quartz and other brittle minerals, whereas the porosity deviation is influenced by both mineralogical composition and different calculation models of the experiments and probe detection. The excellent compatibility of the real shale sample and the reconstructed structure confirms the reproducibility and reliability of this 3D intact shale model, and the effectiveness and feasibility of this construction method. These findings fill the knowledge gap of a systemic 3D construction method for intact shale and provide a highly reproducible 3D structure model for the Longmaxi shale gas reservoir.
- model construction,
- molecular structure,
- experimental validation,
- shale gas reservoir,
- petroleum geolgoy

Conflict of Interest
The authors declare that they have no conflict of interest.

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References(83)

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