Electronic Structure and Conformational Properties of Polybenzimidazole-Based Ionenes—A Density Functional Theory Investigation
Bibliographic record
Abstract
Polybenzimidazole-based ionenes are explored for use in both alkaline anion-exchange membrane fuel cells and alkaline polymer electrolyzers. Poly-(hexamethyl-p-terphenylbenzimidazolium) (HMT-PMBI), the material of interest in this article, is exceptionally hydroxide-stable and water-insoluble. The impact of the degree of methylation on conformations and electronic structure properties of HMT-PMBI oligomers, from the monomer to the pentamer, is studied with density functional theory calculations. Optimization studies are presented for both the gas phase and in the presence of implicit water. In addition, time-dependent density functional theory is employed to generate the UV–vis absorption spectra of the studied systems. Results are insightful for experimentalists and theorists investigating the impact of synthetic and environmental conditions on the conformation and electronic properties of polybenzimidazole-based membranes.
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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".