Water molecules in boron nitride interlayer space: ice and hydrolysis in super confinement
Bibliographic record
Abstract
Development of nano-sized channels and filters in the recent years has made the role of water immensely important as water molecules affect their performance and durability. Here, we take advantage of molecular dynamics and density functional theory methods to demonstrate the shift in behavior of water molecules confined between hexagonal boron nitride (HBN) sheets spaced at 3.0 to 6.5 Å. Our results demonstrate that lower interlayer spaces cause higher amounts of charge transferred between the species, while at extreme degrees of confinement, these interactions cause the disintegration of trapped water molecules. Consequently, the inner face of the HBN sheets is functionalized with hydroxyl groups, releasing hydrogens in the form of protons that travel the interlayer space by Grotthuss mechanism. This is the first-hand evidence of a mechanical form of hydrolysis that corresponds with a nucleophilic attack (on boron atoms) to relieve water from extreme confined conditions. This process unveils a previously unknown behavior of water within extremely confined spaces and reveals new considerations concerning nanofilters and nanochannels.
Fetched live from OpenAlex and de-inverted. Abstracts are not stored in this database: the inverted indexes are 8.6 GB of the frame’s 9.3 GB of text, and the host has 13 GB free.
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) | 0.001 | 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".