Oleogelation: Triacontane crystals and hydrocarbon chain twisting. Theory and Monte Carlo simulations
Bibliographic record
Abstract
Abstract The molecular structure of a crystalline monolayer of hydrocarbon chains was modeled and studied via computer simulation using the Metropolis Monte Carlo algorithm at a temperature T = 300 K. The only interactions in this system occur through Lennard‐Jones dispersion forces and short‐range atom‐atom repulsion. The intent was to establish whether the chains were either rigidly extended or twisted via the thermal formation of gauche bonds and apply the results to understand observations made on two possible oleogelators: triacontane and stearic acid. Specifically, we aimed to understand if their observed crystalline monolayer thicknesses are due to gauche‐bond‐shortened hydrocarbon chains oriented perpendicular to the monolayer surface, or to fully extended rigid chains oriented at a tilt angle with respect to the surface. The results showed that crystals of hydrocarbon chains did not include significant gauche bonds, so that all molecules were rigidly extended, thus explaining the experimental data previously reported. Accordingly, TC and SA dimer molecules are packed in crystalline multilayers with tilt angles in relation to the methyl group plane.
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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 | 0.001 |
| Meta-epidemiology (narrow) | 0.000 | 0.000 |
| Meta-epidemiology (broad) | 0.001 | 0.000 |
| Bibliometrics | 0.000 | 0.000 |
| Science and technology studies | 0.001 | 0.001 |
| Scholarly communication | 0.001 | 0.000 |
| Open science | 0.001 | 0.000 |
| Research integrity | 0.001 | 0.000 |
| Insufficient payload (model declined to judge) | 0.002 | 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".