Simulation of orientation of uniaxially stretched poly(vinyl phenol) by molecular dynamics
Bibliographic record
Abstract
Abstract Molecular dynamics were performed for the simulation of the uniaxial deformation of poly(vinyl phenol) under periodic boundary conditions with the Parrinello–Rahman scheme followed by relaxation under NVT conditions (constant number of atoms, volume, and temperature). Changes in the orientation of the main chain, benzene segments, and hydrogen bonds were analyzed with the second‐order Legendre polynomial, 〈P2(cos θ)〉. Conformational changes were also followed. During deformation, backbone and phenyl rings both initially orient parallel to the draw direction. After relaxation, the chain is oriented parallel to the deformation direction, and side groups orient approximately perpendicular to this direction, in agreement with experimental data reported in the literature. Orientation values are higher than experimental values, as expected from the limited relaxation time range attainable in the simulations. Deformation proceeds by changes from gauche conformers to nontrans, nongauche, and trans conformers, whereas relaxation mainly allows high‐energy nontrans, nongauche conformers to convert into lower energy trans conformers. Values of the α angle for ring and bonded OH segments agree with those in the literature. Differences observed for free hydroxyl moieties are discussed. © 2002 Wiley Periodicals, Inc. J Polym Sci Part B: Polym Phys 40: 1601–1625, 2002
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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) | 0.001 | 0.000 |
| Bibliometrics | 0.000 | 0.000 |
| Science and technology studies | 0.001 | 0.001 |
| Scholarly communication | 0.001 | 0.000 |
| Open science | 0.001 | 0.000 |
| Research integrity | 0.001 | 0.001 |
| Insufficient payload (model declined to judge) | 0.003 | 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".