Molecular Dynamics Simulations Reveal Inhomogeneity-Enhanced\nStacking of Violanthrone-78-Based Polyaromatic Compounds in <i>n</i>‑Heptane–Toluene Mixtures
Bibliographic record
Abstract
We\nelucidated the effect of inhomogeneity in solutes on the aggregation\nof our representative polyaromatic (PA) compounds through a series\nof molecular dynamics simulations. Two kinds of solutes, a single\ntype of PA compounds and a mixture of four types of PA compounds,\nwere simulated in toluene, <i>n</i>-heptane, and heptol\n(mixture of toluene and <i>n</i>-heptane). The geometries\nof the resultant aggregates were quantified using gyradius ratios.\nOur results revealed that in toluene, while a single type of PA compound\ncan only form short-cylinder-like aggregates, by having a solute mixture,\nparallel stacking of PA cores is enhanced, leading to the formation\nof one-dimensional (1D) rod-like structure. The enhanced stacking\nis caused by collective arrangement of the PA molecules; i.e., PA\ncompounds of different types appear in an alternating manner in the\naggregate. In addition, while the aggregated geometries of a single\ntype of PA compounds were found to be affected by the composition\nof the solvents, the existence of the 1D structure formed by mixture\nseems to be insensitive to the solvents. On the other hand, the longest\nrange of stacking is achieved by having a small amount of toluene\n(“good” solvent) in <i>n</i>-heptane (“bad”\nsolvent).
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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 | 0.001 |
| 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) | 0.017 | 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".