Probing the Adsorption of Polycyclic Aromatic Compounds onto Water Droplets Using Molecular Dynamics Simulations
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Bibliographic record
Abstract
A series of molecular dynamics (MD) simulations were performed to probe the adsorption behaviors of polycyclic aromatic compounds (PACs) from n -heptane and toluene onto water droplets. In n -heptane, the simulations revealed distinct adsorbed structures of PAC molecules on the water droplets with different sizes. In the system with a small water droplet (radius 1.86 nm), the adsorbed PAC aggregate renders a straight one-dimensional (1D) structure; contrarily, in the presence of a large water droplet (radius 3.10 nm), a bent 1D structure of nonzero curvature is formed. Such size effect is a result from the delicate balance between the deformation energy required for adsorption and the available attractions between the PAC and water molecules. While the adsorbed structures are sensitive to the size of the water droplet at relatively low PAC concentration in n -heptane, the size effect in toluene is only prominent when the concentration of PAC molecules is sufficiently high.
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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 it