Conformation and Diffusivity of Ring and Linear Polyethylene Oxide in Aqueous Solution: Molecular Topology Dependent Concentration Effects and Comparison with Experimental Data
Bibliographic record
Abstract
Abstract Atomistic molecular dynamics simulations are performed on aqueous solutions of ring and linear polyethylene oxide (PEO) under good solvent conditions for the investigation of their conformation and diffusion dynamics. The systems simulated span a wide range of molecular weights (from 2 to 10 k) and polymer concentrations. In the limit of infinite dilution, both conformational and dynamic properties appear to be practically molecular topology independent as far as their dependence on chain length and concentration is concerned, and a very favorable agreement is observed with respect to relevant well‐established theoretical predictions, experimental data, and earlier simulation studies. Crossing over to the semidilute regime, molecular topology starts to bear a distinct effect on the observed conformations of the two different molecular geometries. On the other hand, the diffusion dynamics of PEO in the semidilute regime appears to be practically molecular topology independent judging from the dependence of the chain center‐of‐mass diffusivity on chain length and concentration. Indeed, and despite the fact that ring molecules exhibit consistently a faster dynamics than their linear homologs over the entire concentration range simulated, the estimated concentration scalings for both types of architecture are strikingly similar. The findings of this work are compared with scaling arguments and available experimental data.
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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".