The proton dynamics of imidazole methylphosphonate: an example of cooperative ionic conductivity
Bibliographic record
Abstract
Imidazole methylphosphonate models the hydrogen bonding and dynamics of a potential anhydrous polymer electrolyte. Understanding the behavior of anhydrous electrolytes is crucial to creating polymer materials with better performance in a fuel cell environment. This model salt exhibits ionic conductivity in the solid-state and the method of ion conduction in the solid-state differs depending on the choice of anion and cation pairs. Previous investigation of a sulfonate analogue suggests fast ring dynamics, which contributes to the ionic conductivity. However, (13)C CODEX NMR shows that rotation of the imidazole ring is somewhat slower in the methlyphosphonate compound, with a timescale for the two-site ring flip of 31 +/- 9 ms at ambient temperature. (31)P CODEX and variable temperature (1)H MAS NMR spectra confirm that ionic conductivity is facilitated by dynamics at the bifurcated hydrogen bonds between anions, with a timescale of 57 +/- 4 ms at ambient temperature for rotation of the phosphonate about the C(3v) axis. Increasing temperature introduces thermal motion and promotes the rotation of the imidazole ring together with the rotation of the phosphonate group. This leads to a cooperative mechanism of ion conduction between imidazole and the methylphosphonate at higher temperatures, which was unseen in a previous study of the benzimidazole methylphosphonate analogue.
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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 | 0.000 |
| 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 | 0.001 |
| Open science | 0.000 | 0.000 |
| Research integrity | 0.000 | 0.000 |
| Insufficient payload (model declined to judge) | 0.001 | 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".