Molecular dynamics characterization of the interfacial structure and forces of the methane-ethane sII gas hydrate interface
Bibliographic record
Abstract
The nucleation of gas hydrates is of great interest in flow assurance, global energy demand, and carbon capture and storage. A complex molecular understanding is critical to control hydrate nucleation and growth in potential applications. Molecular dynamics is employed combined with the mechanical definition of surface tension to assess the surface stresses controlling interfacial behavior. We characterize the interfacial tension for sII methane/ethane hydrate and gas mixtures for different temperatures and pressures. We find that the surface tension trends positively with temperature in a balance of water-solid and water-gas interactions. The molecular dipole shows the complexities of water molecule behavior in small, compressed pre-melting layer that emerges as a quasi-liquid. These behaviors contribute to the developing knowledge base surrounding practical applications of this interface. • Configuration analysis solidifies equilibrium measures in molecular dynamics. • Gas molecules accumulate on the surface of the pre-melting layer. • Water displays multidimensional alignment in the pre-melting layer of gas hydrate. • Water aligns parallel to the surface of highest probability of hydrogen bonding.
Fetched live from OpenAlex and de-inverted. Abstracts are not stored in this database: the inverted indexes are 8.6 GB of the frame’s 9.3 GB of text, and the host has 13 GB free.
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 | 0.001 |
| Science and technology studies | 0.000 | 0.003 |
| Scholarly communication | 0.000 | 0.000 |
| Open science | 0.001 | 0.002 |
| 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".