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Integrated experimental‑computational characterization and multidimensional validation of an anthracite aggregate
Yingjie Yuan1,2, Mingyun Tang3,4, Dingzhu Gong5,6
1State Key Laboratory for Safe Mining of Deep Coal Resources and Environment Protection, Huainan, Anhui, 232000, China.
Journal of Molecular Modeling
|May 25, 2026
Summary
This study models Guizhou Longfeng anthracite
Area of Science:
- Materials Science
- Chemical Engineering
- Computational Chemistry
Background:
- Investigating the molecular structure of Guizhou Longfeng anthracite is crucial for its efficient and clean utilization.
- Anthracite's complex structure necessitates advanced modeling techniques for understanding its properties.
Purpose of the Study:
- To construct and validate a molecular model of Guizhou Longfeng anthracite.
- To simulate gas diffusion behavior within the anthracite molecular model.
Main Methods:
- Utilized proximate/ultimate analysis, FTIR, XPS, XRD, and 13C-NMR for data acquisition.
- Constructed 2D and 3D molecular models using ChemDraw and Material Studio.
- Validated the model through experimental data comparison and simulated gas adsorption and diffusion.
Main Results:
- Derived a molecular formula (C180H106O10N2S) and obtained the lowest-energy configuration of the aggregated model.
- Achieved high accuracy in simulated density (1.45% deviation) and porosity (1.77% deviation).
- Confirmed model rationality with low relative errors in CO2 (2.42%) and CH4 (4.17%) adsorption capacity.
Conclusions:
- The validated molecular model provides a reliable basis for understanding anthracite properties.
- Simulations revealed that increasing temperature significantly enhances gas diffusion, particularly for methane.
- This research supports the efficient and clean utilization of Guizhou Longfeng anthracite.
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