The hydration of aniline: Analysis of spatial distribution functions
Bibliographic record
Abstract
Molecular dynamics simulations of aniline in aqueous infinitely dilute solution are performed from ambient to supercritical conditions. Spatial hydration structures of aniline are examined along the liquid branch of the liquid-vapor coexistence curve of the simple point charge/extended water model at 298, 373, 473, and 573 K and in the supercritical region at 633, 733, and 833 K with density fixed at 0.3 g/cm(3). The coordination and H-bond numbers of aniline are calculated. The self-diffusion coefficient of aniline is also evaluated. At room temperature the solvation shell of aniline is comprised of approximately 32 water molecules. At 298 K, the amino group is hydrated by three water molecules with which it forms one strong and two weak (0.6) H bonds acting as an acceptor and donor, respectively. In addition, approximately 1.5 water molecules are identified as pi-coordinated, forming close to 0.75 H bonds with the aromatic ring of aniline. The features of the hydration shell structure of aniline diminish with temperature and decreasing density. The disappearance of pi-coordinated water molecules is noted at around 473 K, whereas the loss of the hydrophobic solvent cage is observed near the critical point of water. At supercritical conditions aniline is hydrated by approximately eight water molecules with the amino group coordinated to roughly two of them, forming less than one H bond in total.
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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".