Surface Adsorption and Trapping of Xe on Hexagonal Ice at 180 K by Molecular Dynamics Simulations
Bibliographic record
Abstract
Classical molecular dynamics (MD) simulations of Xe on the basal (0001) face of hexagonal ice at 180 K have been performed in order to investigate the mechanism of adsorption and the initial stage of absorption of a van der Waals particle into crystalline ice. The potential of mean force (PMF) as a function of the relative position of the Xe atom perpendicular to the ice surface is found to increase abruptly as the particle propagates from the disordered outermost region to the deeper hexagonally ordered region. A set of local minima observed in the PMF appears to correspond directly to the layer-by-layer crystal structure of hexagonal ice. Along with the unbound state, the first two minima (with similar free energies) that correspond to the accommodation of the guest particle on and inside the disordered outermost bilayer, respectively, are found to be populated during the MD runs. The multiple transitions of the system among these three states are also observed in accord with the PMF profile, which also suggests that the penetration of any ordered hexagonal bilayer by the Xe atom is unlikely. Furthermore, MD simulations of pristine ice (i.e., without Xe) over a 3-ns simulation period show that the initially perfect-ordered hexagonal crystalline structure of the outermost bilayer undergoes transformation to a noncrystalline phase, in which fragmented domains with hexagonal ordering persist. Moreover, the accommodation of the Xe atom inside the outermost bilayer could facilitate further disordering of the hexagonal structure of this bilayer with the formation of a completely disordered Xe−ice surface phase.
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How this classification was reachedexpand
Full frame machine prediction
Teacher imitationNot calibrated prevalence, not ground truth. Human validation pending. The Gemma side is a direct model label for every work in the frame, read from the title-only record. The Codex side is a classifier learned from the 10,348 direct Codex labels and calibrated to design-weighted sample rates; fields without enough sample support carry no Codex call. Candidate is the union of the two sides; consensus is their intersection. These outputs are machine_predicted_unvalidated and are not human labels.
Distilled classifier scores by category (both heads)
| Category | Codex | Gemma |
|---|---|---|
| Metaresearch | 0.000 | 0.001 |
| Meta-epidemiology (narrow) | 0.000 | 0.000 |
| Meta-epidemiology (broad) | 0.001 | 0.000 |
| Bibliometrics | 0.000 | 0.000 |
| Science and technology studies | 0.001 | 0.001 |
| Scholarly communication | 0.001 | 0.001 |
| Open science | 0.001 | 0.000 |
| Research integrity | 0.001 | 0.001 |
| Insufficient payload (model declined to judge) | 0.002 | 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 source (direct Gemma or distilled Codex), 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".