One-Dimensional Self-Assembly of Polyaromatic Compounds Revealed by Molecular Dynamics Simulations
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Bibliographic record
Abstract
A series of molecular dynamics simulations were performed on the self-assembly of polyaromatic (PA) compounds in n-heptane. These compounds possess the same PA core but systematically varied side-chain lengths. Regardless of the side-chain lengths, the simulations revealed the formation of one-dimensional (1D) self-assemblies resulting mainly from parallel stacked PA cores. The length over which the parallel stacking persists was found to be 3-5.6 nm. The 1D self-assembly was not observed for the same PA compounds in water or toluene, suggesting the importance of solvent properties in its formation. In particular, n-heptane can prevent the side chains from interfering with PA core stacking while having limited attraction with the cores, which facilitates the 1D self-assembling. These findings, revealed at the molecular level, provide insights into controlling the self-assembling process in the design of optical and electronic nanodevices.
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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 it