Short-Range Order in Liquid Aluminum Chloride: Ab Initio Molecular Dynamics Simulations and Quantum-Chemical Calculations
Bibliographic record
Abstract
We use ab initio molecular dynamics simulations based on density-functional theory and quantum-chemistry calculations on molecular clusters to examine the structure of liquid AlCl3. In the past, conflicting descriptions of the short-range-order in molten AlCl3, based on either edge-sharing dimers or corner-sharing oligomers, have been proposed. This liquid also poses a simulation challenge, due to the possibility of ring-like trimers which can be metastable on the order of >10 ps. Simulations which begin with monomers, either random or ordered, appear to be able to produce proper ratios of ring-trimer to dimer-plus-tail molecular structures without the need to achieve long-time scale chemical equilibrium. Single-molecule calculations lend further support to the conclusion that the liquid is composed largely of edge-sharing dimers.
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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 | 0.001 |
| 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 | 0.001 |
| 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".