Two-way coupling dynamics of CH4 adsorption and coal matrix deformation: Insights from hybrid GCMC/MD simulations
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Bibliographic record
Abstract
• CH 4 adsorption-induced matrix deformation is studied by a hybrid GCMC/MD method. • The volumetric strain correlates linearly with CH 4 loading in various samples. • Pore expansion occurs by creating additional pores of 3.3 ∼ 5.2 Å size. • Matrix compacts macroscopically without major changes to the carbon framework. • Flexible matrix absorbs heat from CH 4 adsorption, lowering isosteric heat. CH 4 adsorption can deform coal microporous structures, subsequently altering adsorption isotherms. To unravel this intricate interplay at a microscopic level, we use a hybrid Grand Canonical Monte Carlo/Molecular Dynamics (GCMC/MD) simulation at 313.15 K and pressures up to 500 bar on five independent amorphous coal matrix models. Our results reveal that CH 4 adsorption increases pore volume and porosity primarily by generating additional pores of similar sizes to those present in coal matrices, thereby maintaining a consistent average pore size across different pressures. The volumetric strain has a linear correlation with CH 4 loading, with volumetric swelling amount approximating the expansion of CH 4 -occupiable pore volume, but less than He-occupiable pore volume which results in increased matrix skeletal density. Local radial density distribution of carbon atoms indicates that the immediate environment around carbon atoms remains unchanged. In a flexible matrix, the energy released during CH 4 adsorption is partially absorbed by matrix deformation, resulting in a lower isosteric heat of adsorption compared to a rigid matrix, which suggests easier desorption. This study provides new insights into the mutual relationship between CH 4 adsorption and coal matrix deformation, shedding lights on the complex interactions of various hydrocarbons with geomaterials.
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Full frame distilled prediction
Teacher imitationNot calibrated prevalence, not ground truth. Human validation pending. Learned from the 10,348 direct Codex labels and 10,348 direct Gemma labels. Candidate is the union of thresholded teacher heads; consensus is their intersection. These outputs are machine_predicted_unvalidated and are not human labels or direct frontier model labels.
Codex and Gemma teacher scores by category
| Category | Codex | Gemma |
|---|---|---|
| Metaresearch | 0.000 | 0.000 |
| Meta-epidemiology (narrow) | 0.000 | 0.000 |
| Meta-epidemiology (broad) | 0.000 | 0.000 |
| Bibliometrics | 0.000 | 0.000 |
| Science and technology studies | 0.000 | 0.000 |
| Scholarly communication | 0.000 | 0.000 |
| Open science | 0.000 | 0.000 |
| Research integrity | 0.000 | 0.000 |
| Insufficient payload (model declined to judge) | 0.000 | 0.000 |
Machine scores (provisional)
The two teacher heads of the student model, read on this work. A score orders the frame for review; it never asserts a category, and the validation status ships verbatim with every row.
Baseline scores from an immature model (maturity gate not passed, 7 training rounds). Scores rank; they never assert a category.
score_only:v0-immature-baseline · verbatim from the scoring run: score_only means the number may rank works, and no category label ships from it