Water Structure at Solid Surfaces of Varying Hydrophobicity
Bibliographic record
Abstract
The structure of liquid water at solid surfaces with tunable hydrophobicity has been examined by molecular dynamics simulation. Methods of analysis include water density profiles, angular distributions, tilt and twist order parameters, and hydrogen-bonding coordination. It was found that interfacial water structures could be classified according to two hydrophobic regimes, a nonwetting structure and a semi-wetting structure. A smooth transition between the two occurs at surfaces with a contact angle around 130°. The nonwetting regime is characterized by water immediately adjacent to the interface oriented such that hydrogens are directed toward the surface. The semiwetting regime has water oriented in the plane of the interface. We propose that the emergence of the wetting-type order is strongly dependent on the density profile across the interfacial region. Regions of low density, flanked by high-density areas, present fewer hydrogen bonding opportunities than are found in more dense regions. Our findings are able to provide an explanation for experimental observations that, in surface-sensitive nonlinear vibrational spectroscopy, solid surfaces must be extremely hydrophobic to display spectroscopic signatures of uncoupled OH stretching modes.
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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".