Water-Lubricated CO<sub>2</sub> and CH<sub>4</sub> Transport in Crystalline Silica Mesopores: A Molecular Dynamics Study
Bibliographic record
Abstract
In this study, we use molecular dynamics simulation to study slippage behaviors of pressure-driven CO 2 and CH 4 flows with water films in β-cristobalite mesopores. Significant differences in water-induced enhancement in gas slippage are observed in comparison to pure CO 2 and CH 4 flows: the presence of water films leads to a notable increase in slippage for CO 2 flow, whereas its effect on CH 4 flow is insignificant. The water films on surface generally deplete gas molecules. The density peak significantly decreases in the CO 2 adsorption layer, whereas the CH 4 adsorption layer shows a negligible density change. Water molecules tend to accumulate at the center of surface ring structures, forming strong hydrogen bonds with the surface hydroxyl groups parallel to surface. As a result, water molecules fill the interfacial roughness by squeezing out CO 2, which is supposed to penetrate into the ring structure. Therefore, CO 2 -averaged topologically accessible planes are less curved, which enhances the mobility of the interfacial CO 2 molecules. However, CH 4 -averaged topologically accessible planes show an insignificant change with water films. Consequently, CO 2 transport behaviors are more sensitive to the presence of water films on β-cristobalite surfaces. This study highlights the influence of water films on gas slippage, offering important insights into gas sequestration.
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How this classification was reachedexpand
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 itClassification
machine, unvalidatedMachine predicted; a candidate call from one teacher head, not a consensus.
How this classification was reached, model by model and score by score, is at the end of the page under "How this classification was reached".