Molecular Dynamics Simulations Reveal Inhomogeneity-Enhanced Stacking of Violanthrone-78-Based Polyaromatic Compounds in <i>n</i>-Heptane–Toluene Mixtures
Bibliographic record
Abstract
We elucidated the effect of inhomogeneity in solutes on the aggregation of our representative polyaromatic (PA) compounds through a series of molecular dynamics simulations. Two kinds of solutes, a single type of PA compounds and a mixture of four types of PA compounds, were simulated in toluene, n-heptane, and heptol (mixture of toluene and n-heptane). The geometries of the resultant aggregates were quantified using gyradius ratios. Our results revealed that in toluene, while a single type of PA compound can only form short-cylinder-like aggregates, by having a solute mixture, parallel stacking of PA cores is enhanced, leading to the formation of one-dimensional (1D) rod-like structure. The enhanced stacking is caused by collective arrangement of the PA molecules; i.e., PA compounds of different types appear in an alternating manner in the aggregate. In addition, while the aggregated geometries of a single type of PA compounds were found to be affected by the composition of the solvents, the existence of the 1D structure formed by mixture seems to be insensitive to the solvents. On the other hand, the longest range of stacking is achieved by having a small amount of toluene ("good" solvent) in n-heptane ("bad" solvent).
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How this classification was reachedexpand
Full frame machine prediction
Teacher imitationNot calibrated prevalence, not ground truth. Human validation pending. The Gemma side is a direct model label for every work in the frame, read from the title-only record. The Codex side is a classifier learned from the 10,348 direct Codex labels and calibrated to design-weighted sample rates; fields without enough sample support carry no Codex call. Candidate is the union of the two sides; consensus is their intersection. These outputs are machine_predicted_unvalidated and are not human labels.
Distilled classifier scores by category (both heads)
| 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 | 0.001 | 0.000 |
| Scholarly communication | 0.000 | 0.001 |
| Open science | 0.000 | 0.000 |
| Research integrity | 0.000 | 0.000 |
| Insufficient payload (model declined to judge) | 0.001 | 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 source (direct Gemma or distilled Codex), 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".