Triacontane and Behenyl Lignocerate Molecular Tilting in Crystals: Theory, Monte Carlo Simulations and Predictions
Bibliographic record
Abstract
Oleogelators are molecules that, when combined with edible oils can form semi-solid materials. Although many molecules have been tried as oleogelators in the last 20 years, much is still unknown. Here, the molecular structure of two possible oleogelators: triacontane (TC) and behenyl lignocerate (BL) were studied using a mathematical model for each molecule and carrying out computer simulation using the Metropolis Monte Carlo (MMC) algorithm in which the only interaction is via Lennard-Jones dispersion forces. The computer simulation explored the possibility of having either rigidly-extended molecules or twisted ones via the formation of gauche bonds. The results showed that both TL and BL molecules create a monolayer that did not include any gauche bond so that all molecules were effectively rigidly extended. The effective thickness of the monolayer was compared with experimental data and with the predictions of Peyronel et al. (in review) which assumed that the molecules were rigidly-extended. The work reported here justified that assumption. The conclusion was that the TC and BL molecules must be packed with a tilt angle in relation to the methyl group plane to match the experimental data. The angle of TC tilt was calculated to be ~27° which essentially confirms that reported by Peyronel et al. (in review).
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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 | 0.001 | 0.002 |
| Meta-epidemiology (narrow) | 0.000 | 0.001 |
| Meta-epidemiology (broad) | 0.001 | 0.001 |
| Bibliometrics | 0.001 | 0.001 |
| Science and technology studies | 0.001 | 0.001 |
| Scholarly communication | 0.001 | 0.001 |
| Open science | 0.001 | 0.000 |
| Research integrity | 0.002 | 0.001 |
| 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".