The variation of surface propensity of halides with droplet size and temperature; The planar interface limit
Bibliographic record
Abstract
The radial number density profiles of halide and alkali ions in aqueous clusters with equimolar radius less than 1.4 nm, that correspond to less than 255 H2O molecules, have been extensively studied by computations. However, the surface abundance of Cl-, Br- and I- relative to the bulk interior in these smaller clusters may not be representative of the larger systems. Indeed, here we show that the larger the cluster is, the lower the relative surface abundance of chaotropic halides is. In droplets with equimolar radius of approx. 3.6 nm that corresponds to approx. 6000 H2O molecules, the relative abundance of the ions in the vapor-liquid interface is near to that observed in the planar interface at room temperature. At elevated temperatures the surface propensity of Cl- decreases gradually, while that of I- is partially preserved. The change of the chaotropic halide location at higher temperatures relative to room temperature may considerably affect photochemical reactivity in atmospheric aerosols, vapor-liquid nucleation mechanisms and salt crystallization via solvent evaporation. We also argue that the commonly used approach of nullifying parameters in a force field in order to determine the factors that determine the ion location does not provide transferable insight.
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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 | 0.001 | 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".