Volumetric and Energetic Properties of Polystyrene and Polyethylene Oxide Affected by Thermal Cycling
Bibliographic record
Abstract
Abstract Polymers are known to exhibit hysteresis in their thermal and volumetric properties between cooling and heating at the glass transition. A thorough investigation of this hysteresis using atomistic simulation is not proposed until now. In this work, therefore, the glass transition is studied through heating and cooling protocols at constant rate for two polymers, polystyrene (PS) and polyethylene oxide (PEO), with different molecular weights. To achieve this objective, the analysis is carried out by plotting against temperature, specific volume, coefficient of thermal expansion, total energy, and constant volume heat capacity. The calculated properties for PS and PEO are found to be in good agreement with experimental data, confirming the accuracy of the TraPPE force field for these polymers. The glass transition temperature ( T g ) range remains the same regardless of the properties. Moreover, the difference in properties between heating and cooling processes systematically leads to a peak at the same temperature, associated with T g . Finally, starting from a low temperature, the polymer chains remain mainly in a potential well as the temperature rises, while during cooling the exploration of the configuration space continues up to the temperature where no torsional changes are observed.
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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".