Molecular dynamics simulation on the morphology of 1,1-diamino-2,2-dinitroethylene (FOX-7) affected by dimethyl sulfoxide (DMSO) and temperature
Bibliographic record
Abstract
The attachment energy (AE) model is adopted to research the influence of dimethyl sulfoxide (DMSO) and temperature on the crystal morphology of 1,1-diamino-2,2-dinitroethylene (FOX-7). FOX-7 crystal habits in DMSO at different temperatures simulated by the AE model have apparently changed compared with the vacuum morphology, indicating that the solvent and temperature can affect FOX-7 morphology. Moreover, the influence of model dimension on the attachment energy has been studied, and a reasonable model size is obtained based on the model dimension study results. Besides, the radial distribution function analysis shows that the solvent molecules adsorb on the FOX-7 surfaces mainly via the solvent–crystal interface interactions of van der Waals forces (vdW) and Coulomb interactions. The analysis of diffusion coefficient of DMSO molecules on the crystal growth surfaces shows that the growth habit is also influenced by the diffusion capacity of DMSO molecules. These simulation results of this study can provide some guidance for the crystallization process of FOX-7.
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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) | 0.001 | 0.000 |
| Meta-epidemiology (broad) | 0.001 | 0.001 |
| Bibliometrics | 0.000 | 0.000 |
| Science and technology studies | 0.001 | 0.000 |
| Scholarly communication | 0.000 | 0.001 |
| Open science | 0.001 | 0.000 |
| Research integrity | 0.001 | 0.001 |
| Insufficient payload (model declined to judge) | 0.003 | 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".