Molecular Insights into the Structure and Dynamics of Protic Organic Ionic Plastic Crystal (OIPC) 1,7-Diazabicyclo[5.4.0]undec-7-ene ([DBUH])–bis(fluorosulfonyl)imide ([FSI])
Bibliographic record
Abstract
In recent years, organic ionic plastic crystals (OIPCs) have emerged as promising materials for various applications due to their unique properties, such as high ionic conductivity and high melting temperatures. The macroscopic properties of OIPCs are closely related to their molecular structure, and a deep understanding of the molecular level behavior and the associated thermo-physical properties is necessary to determine their potential application as solid electrolytes for all-solid-state batteries (ASSBs). It was shown that both [DBUH] and [FSI]-based OIPCs behave as good ionic conductors. Recently, protic OIPC (POIPC), [DBUH][FSI] ((10aR)-decahydropyrimido[1, 2-a]azepine N -fluorosulfonylsulfamoyl fluoride), has been synthesized and successfully tested as a solid electrolyte for ASSBs. In this work, the various structural features and dynamical properties of [DBUH][FSI] have been explored in detail by carrying out molecular dynamics simulations for the first time. The initial configuration is generated using the experimental crystalline structure from Hydro-Quebec. The temperature evolution of the various structural and dynamic properties has been studied. The simulated density, melting point, hydrogen bond distances, and angles are in excellent agreement with the experimental data. The effect of hydrogen bond strength, interactions, and structural correlation on the ion’s mobility has been investigated. The mean square displacement and rotational autocorrelation functions reveal the greater dynamics of the anion compared to that of the cation, specifically at low temperatures. We find that the higher mobility of the anion can impact the dynamical properties of [DBUH]-based POIPCs at low temperatures.
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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 | 0.000 |
| Open science | 0.000 | 0.000 |
| Research integrity | 0.000 | 0.000 |
| Insufficient payload (model declined to judge) | 0.002 | 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".