Entropy-Induced Localization and Sliding Dynamics of Rings on Polyrotaxane
Bibliographic record
Abstract
Regulating the position and sliding dynamics of rings on the polyrotaxane (PR) backbone plays a crucial role in determining the properties and/or functions of PR and PR-based soft materials. In this work, we use molecular dynamics simulations to reveal that the features of localization and sliding dynamics of rings on a PR modeled by a rod–coil–rod triblock copolymer are regulated by the entropy effect of the coil block. The distribution of the rings along the rod–coil–rod PR backbone is found to be highly heterogeneous and can be described by a two-state model characterized by a (free) energy gap, Δ E, which depends on the three characteristic parameters of the PR system, Δ E = Δ E (α, μ, ρ ring ), where α is the ratio of the rod to the coil strand length, μ is a quantity of measuring the stretching degree of the coil block, and ρ ring is the overall ring coverage along the PR backbone. A theoretical model is proposed to describe the origin of this universality, the prediction of which is quantitatively consistent with simulation results for the single-ring rod–coil–rod PR system. The existence of an energy gap also gives a model for the dynamics of ring sliding along the PR backbone.
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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".