<scp>MARTINI</scp> coarse‐grained model for poly‐ε‐caprolactone in acetone‐water mixtures
Bibliographic record
Abstract
Abstract In this work we present the development of a MARTINI‐type coarse‐graining (CG) model for poly‐ε‐caprolactone (PCL) dissolved in a solvent binary mixture of acetone and water. A thermodynamic/conformational procedure is adopted to build up the CG model of the system, starting from the standard MARTINI force field. The single CG bead is parametrized upon solvation free energy calculations, whereas the conformation of the whole polymer chain is optimized using the radius of gyration values calculated at different chain lengths. The model is then able to reproduce the correct thermodynamics of the system, as well as the conformation of single PCL chains, especially in pure water and acetone. The results obtained here are then used to simulate the interactions between multiple longer PCL chains in solution. The model developed here can be used in the future to achieve deeper insight into the dynamics of the polymer self‐assembly.
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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 | 0.001 |
| 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 | 0.001 | 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".