A molecular dynamics study of chirality transfer from chiral surfaces to nearby solvent
Bibliographic record
Abstract
The presence of a chiral surface can alter the characteristics of nearby solvent molecules such that, on average, these molecules become chiral. The extent of this induced chirality and its dependence on the surface and solvent characteristics are explored in this article. Three surfaces employed in chiral chromatography are examined: The Whelk-O1 interface, a phenylglycine-derived chiral stationary phase (CSP), and a leucine-derived CSP. All three interfaces are "brush type" in that the chiral molecules are attached to the underlying substrate via an achiral tether. The solvents consist of ethanol, a binary n-hexane/ethanol solvent, 2-propanol, and a binary n-hexane/2-propanol solvent. Molecular dynamics simulations of the solvated chiral interfaces form the basis of the analysis. The chirality induced in the solvent is assessed based on a chirality index originally proposed by Osipov et al. [Mol. Phys. 84, 1193 (1995)]. Solvent chirality will depend on the solvent position relative to the surface. For this reason, a position-dependent chirality index is analyzed in detail.
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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 | 0.001 | 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".