Glass transition of polymers: Atomistic simulation versus experiments
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Bibliographic record
Abstract
With experimental investigations and current theories, molecular modeling became an inevitable technique to study the perplexing phenomenon of glass transition. Among polymers, small variations in atomic interactions yield different values of the glass transition temperature, T{g}. To reveal the influence of differences in the atomic functionality on the value of T{g}, and thus to probe the molecular mechanisms responsible for this transition, atomistic simulations have to be undertaken. However, such simulations are argued not to accurately represent physically the glass transition due to the long relaxation times involved. Here we show the universality of the well-known Williams-Landel-Ferry equation for the experimental thermal dependence of polymer viscosities as demonstrated with atomistic simulations. Consequently, atomic aspects could be explicitly revealed. The contribution of atomistic simulation to the study of glass transition is thus confirmed. However, it has to be used complementarily with experiments and coarse-grained simulation to reveal the atomic aspects of current theories.
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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 it