On the Correlation between Miscibility and Solubility Properties of Energetic Plasticizers/Polymer Blends: Modeling and Simulation Studies
Bibliographic record
Abstract
Abstract In this paper, systems for which miscibility (hydroxyl‐terminated polybutadiene–dioctyl adipate or HTPB–DOA) or immiscibility (HTPB–diethylene glycol dinitrate or HTPB–DEGDN) have been firmly established were used to test the usefulness of an atomistic molecular mechanics model. Two specific aspects were discussed: miscibility assessment of a plasticizer/polymer blend, and predictions of the enthalpy of vaporization. Simulations were carried out using Amorphous Cell and Discover packages of the Material Studio software using Compass force field for all calculations. A good agreement has been found for miscibility observations of blends, and for solubility parameter, density, and derived enthalpy of vaporization for pure substances. Therefore, the approach proposed in this work is a useful tool to provide insights on miscibility and properties of a given polymer/plasticizer blend. In addition, it is a promising technique to help in screening among several plastic bonded explosive (PBX) formulations prior to real experimental tests.
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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 | 0.001 |
| 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) | 0.001 | 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".