High Temperature Diffusion Coefficients for O<sub>2</sub>, H<sub>2</sub>, and OH in Water, and for Pure Water
Bibliographic record
Abstract
Classical molecular dynamics simulations using simple point charge water potential were performed to obtain high temperature diffusion coefficients for pure water, and for O 2, H 2, and OH radical in an infinitely dilute aqueous solution. The simulations were carried out at temperatures ranging from ambient to 973 K and system densities from 0.1 to 1.0 g cm –3 . A logarithmic density expansion of a hard sphere collision model was used to formulate a polynomial fit to the diffusion data and four sets of fitting coefficients are presented. Fourteen coefficients were sufficient to accurately reproduce mass transport coefficients in water at high temperatures and at supercritical conditions. Our parametric fits can be used to estimate diffusion coefficients for these species in a wide range of thermodynamic states, including those relevant to the GEN IV supercritical water cooled nuclear reactor.
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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 | 0.000 | 0.000 |
| Science and technology studies | 0.000 | 0.001 |
| Scholarly communication | 0.000 | 0.001 |
| Open science | 0.001 | 0.000 |
| Research integrity | 0.000 | 0.001 |
| 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".