Molecular dynamics investigation of the effect of solvent adsorption on crystal habits of hexogen
Bibliographic record
Abstract
In this work, a molecular dynamics investigation was performed to study the effect of the solvents acetone and cyclohexanone on the crystal habits of hexogen. The results show that the adsorption energies of hexogen polar faces such as the (002), (210), (111), and (200) faces are larger than that of the nonpolar (020) face. The adsorption interactions of hexogen surfaces with acetone are stronger than those with cyclohexanone. The adsorption interactions consist of van der Waals and electrostatic interactions. The effect of solvents on the crystal growth of hexogen is discussed by comparing the adsorption energy of each crystal face. It may qualitatively predict that if hexogen crystallizes from polar solvents (acetone and cyclohexanone), the morphological importance of polar faces increases, especially in acetone solvent, while the importance of the nonpolar (020) face probably diminishes, even disappears. The theoretical prediction properly explains the different crystal morphologies of hexogen observed experimentally in these two solvents.
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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 | 0.000 |
| 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 | 0.001 |
| Open science | 0.000 | 0.000 |
| Research integrity | 0.000 | 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".