Effect of external growth environment on cocrystal habits of HNIW/DNB: a molecular dynamics simulation
Bibliographic record
Abstract
The modified attachment energy model was applied to predict the crystal morphology of hexanitrohexaazaisowurtzitane/1,3-dinitrobenzene (HNIW/DNB) cocrystal in ethanol. A double-layer interface structure was established based on experiments. Molecular dynamics simulation was employed to investigate the interaction of flat faces and ethanol solvents. We used periodic bond chains and roughness calculations to analyze the characteristics of the HNIW/DNB cocrystal. The crystal morphology of the HNIW/DNB cocrystal is mainly composed of the (001), (010), (102), and (111) faces in vacuum. The (001) face occupies the largest area (49.54%). In ethanol, the area of the (001) face increases to 68.58%. Ethanol molecules are adsorbed on the polar face through hydrogen bonding. In the slowest growth direction, two HNIW layers and one DNB layer alternately appear. The higher molecular recognition of the (001) face of HNIW/DNB resulted in this face becoming the most important growth face. Meanwhile, we also predicted the crystal morphologies of ε-HNIW and DNB in ethanol. The prediction morphologies are in excellent agreement with the experimental shapes. These simulation results can provide guidance for the recrystallization of HNIW/DNB.
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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 | 0.000 | 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 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".