Effects Of Surface Energy Of Substrate On Water Density Profile At A Solid Interface
Bibliographic record
Abstract
Achieving a proper knowledge of water/substrate interfaces at the molecular-scale is essential in numerous areas of science. Recently, several experimental studies have been performed on the water density profile at a solid interface. The uncertainties associated with experimental studies on water at a solid interface calls for numerical simulations, which can provide a detailed and reliable understanding of how varying parameters at molecular scales affect the water density profile at a solid interface. The aim of this work is to investigate the microscopic structure of water at a solid surface, using molecular dynamics simulations. In particular, the water density profile at a solid substrate as a function of the hydrophobicity or hydrophilicity of the surface, which is often associated with the surface energy of the substrate ( ), is investigated. The substrate material chosen is silver, which is originally a high energy material with surface energy equal to . The surface energy of the substrate is modified to adjust the strength of interaction energy between water and surface. The results show that the water density profile as a function of the vertical distance from the substrate (+z) depends on the surface energy of the substrate. There are two peaks in the water density profile at z = 2.5 and z = 5.5 for the unmodified silver substrate ( = ) indicating that the water molecules form a double-layer structure. The double-layer structure and the vertical distance of each layer from the substrate remains unchanged but the density of both layers decreases when decreases to 40% of its initial value. The second layer at z = 5.5 disappears when is reduced to 20% of its original value. The layered structure disappears when reduces to 10% of its original value, and the water density becomes lower that its bulk value for z < 3 . The results indicate that on both hydrophobic and hydrophilic surfaces, interfacial water layers possess properties different from those of the bulk water. On hydrophobic surfaces, weakening of water-surface interaction strength results in dewetting and a water-vapor interfacial region. Instead, on a hydrophilic substrate, water is found to have a higher density than in the bulk, and it behaves like a solid water layer at room temperature.
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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".