Adsorption of a Polyaromatic Compound on Silica Surfaces from Organic Solvents Studied by Molecular Dynamics Simulation and AFM Imaging
Bibliographic record
Abstract
Molecular dynamics simulation was used to investigate the adsorption of a polyaromatic compound (C5Pe) on silica surfaces from organic solvents. Heptane and toluene were used as oil phase to probe the effect of solvent properties on C5Pe adsorption. The results showed that C5Pe molecules tend to adsorb rapidly on silica surface in heptane and assemble to form long strip shaped aggregates, while in toluene C5Pe prefers to form aggregates which remain mostly in bulk oil phase. The van der Waals interactions were found to provide the largest contribution for driving the adsorption of C5Pe from heptane solutions due to the protonated state of C5Pe molecules. The calculated lower system free energy of C5Pe adsorption from heptane than from toluene corresponded well with the observed stronger adsorption of C5Pe from heptane than from toluene. AFM imaging confirmed the observed trend of C5Pe adsorption on silica from heptane and toluene.
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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".