Structure of Anion-Conducting Polymers from x-Ray Scattering and MD Simulations
Bibliographic record
Abstract
The structure of novel polymers for anion exchange membranes (AEMs) is investigated using small and wide angle X-ray scattering (SAXS & WAXS,) combined with molecular dynamics (MD) simulations using the CHARMM36 force field. The polymers studied are poly(benzimidazole) (PBI) derivatives including mesitylene-poly(benzimidazole) (mes-PBI), mesitylene poly(dimethylbenzimidazole) (mes-PDMBI), and hexamethyl-p-terphenylene poly(methylbenzimidazole). WAXS reveals an amorphous structure with two main length scales; SAXS shows no microphase separation. By comparing simulation results to scattering data, we attribute features observed in the scattering data to stacking between polymer chains, `kinked' monomer lengths, and chain-ion spacings. Overall, we are able to validate the interpretation of scattering data by combining MD simulations and scattering experiments and propose an interesting ion conduction mechanism.
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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".