Continuous Thermodynamic Integration in Field‐Theoretic Simulations of Structured Polymers
Bibliographic record
Abstract
This work explores the use of continuous thermodynamic integration in field‐theoretic simulations of a symmetric diblock copolymer melt. Free energies of the lamellar and disorder phases are evaluated by thermodynamic integration from a reference state (an Einstein crystal, λ = 0) to a diblock copolymer (λ = 1). This is followed by integration over the interaction parameter, χ b , to locate the order–disorder transition (ODT). Then the equilibrium lamellar spacing and free energy cost of stretching and compressing lamellae are examined. The ODT, lamellar spacing, and compression modulus are consistent with previous calculations, though found faster and more precisely. The above quantities do not depend on simulation box size, suggesting that finite‐size effects are small and simulating two lamellar periods is sufficient to accurately evaluate bulk behavior. Furthermore, the statistical uncertainty in the ODT increases quickly with system size, suggesting that small systems may lead to more precise results.
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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 | 0.001 | 0.004 |
| Meta-epidemiology (narrow) | 0.000 | 0.001 |
| Meta-epidemiology (broad) | 0.001 | 0.000 |
| Bibliometrics | 0.001 | 0.000 |
| Science and technology studies | 0.001 | 0.002 |
| Scholarly communication | 0.001 | 0.001 |
| Open science | 0.001 | 0.001 |
| Research integrity | 0.001 | 0.001 |
| 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".