Ion-Pair Association Constant for LiOH in Supercritical Water
Bibliographic record
Abstract
The equilibrium ion-pair association constant for LiOH in supercritical water is determined by means of molecular dynamics (MD) simulations via the potential of mean force calculation. Simulations are performed along three supercritical isotherms of (673.15, 773.15, and 873.15) K, covering a density range from (0.05 to 0.8) g·cm –3 . Over the examined temperature and density range, the obtained association constant increases with increasing temperature and decreasing density. A significant increase in the association constant is observed upon transition into the low density (ρ < ρ c ) supercritical region. The obtained results are compared with the available experimental data at the corresponding states. To determine the corresponding states, an accurate reference equation of state for the simulated water model is used. An analytical expression for the association constant of LiOH in aqueous solution over the examined thermodynamic range is given. The results are of practical interest for chemistry control in the supercritical water-cooled nuclear reactor heat transport system.
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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 | 0.001 |
| Meta-epidemiology (narrow) | 0.000 | 0.000 |
| Meta-epidemiology (broad) | 0.000 | 0.000 |
| Bibliometrics | 0.001 | 0.001 |
| Science and technology studies | 0.000 | 0.000 |
| Scholarly communication | 0.000 | 0.001 |
| Open science | 0.001 | 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".