Molecular Dynamics Simulation of the SmC Phase
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Bibliographic record
Abstract
Abstract The smectic C phase of a family of calamitic rod-like chiral mesogens was investigated using all-atom molecular dynamics simulation. The studied molecules differ from each other by the orientation of an ester moiety inside the rigid core, the nature of an outboard dipole and the length of the external alkyl chains. Non-bonded potential energy are correlated to experimental mesomorphisms and binary phase diagrams. It is shown that the molecules with the most negative long-range Coulomb potential energy are those that exhibit the greatest ability to experimentally stabilize the smectic C phase. Keywords: Liquid crystalsmectic Cmolecular dynamicsnon-bonded potentialexperimental polymorphism Acknowledgments The computational resources were provided by Calcul Québec and Compute Canada. This work was supported by the Université de Sherbrooke, the Fonds Québécois de la Recherche sur la Nature et les Technologies (FQRNT), and the Natural Sciences and Engineering Research Council of Canada (NSERC).
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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 | 0.001 |
| 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) | 0.000 | 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