Behavior of Two-Dimensional Hydrogen-Bonded Networks under Shear Conditions: A First-Principles Molecular Dynamics Study
Bibliographic record
Abstract
Static quantum chemical calculations and first-principles molecular dynamics simulations are used to examine the behavior of two-dimensional hydrogen-bonded systems under sliding conditions, with the goal of assessing whether such systems may be useful as lubricants. The results demonstrate that these systems can be effective lubricants if the hydrogen bonds (HBs) in the system are of moderate strength, evenly distributed in the system, and restricted to reside within the layers. One system that meets these conditions was found to exhibit friction forces and friction coefficients that are comparable to layered systems consisting of sheets of atoms connected via covalent or ionic bonds, such as graphite and MoS 2 . The results also show that the flexibility associated with the HBs allows this system to reversibly undergo large structural deformations. This ability allowed this system to undergo a slip mechanism in which the layers buckled, which was found to reduce the slip barrier. The ability to reversibly accommodate structural changes may represent an advantage of systems comprising sheets consisting of covalently or ionically bonded components, which can be damaged irreversibly as a result of large structural deformations.
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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".