Effect of Model Polycyclic Aromatic Compounds on the Coalescence of Water-in-Oil Emulsion Droplets
Bibliographic record
Abstract
A series of molecular dynamics simulations were performed to investigate the effect of polycyclic aromatic compounds (PACs) on the coalescence of two water droplets in oil (i.e., n -heptane and toluene). Our simulations revealed that, in both solvents, the presence of PACs can significantly hinder the coalescence or even completely prevent it. Detailed structural and kinetic analysis provided insights into the underlying mechanisms for the coalescence inhibition. In n -heptane, regardless of their concentration, the PAC molecules formed an adsorption layer on the water droplets which, if the concentration is sufficiently high, is able to introduce strong steric hindrance and shield the water–water interaction. While the formation of an adsorption layer was also observed in toluene at sufficiently high PAC concentration, the prevention of coalescence at relatively low concentration is mainly driven by the unadsorbed, free-floating PAC molecules in the bulk toluene. The simulation results reported here fully agree with our previous experimental observations and well interpreted the experimental results from the atomic level.
Fetched live from OpenAlex and de-inverted. Abstracts are not stored in this database: the inverted indexes are 8.6 GB of the frame’s 9.3 GB of text, and the host has 13 GB free.
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 | 0.001 | 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".