Insights into the structural dynamics, thermophysical properties, and thermodynamics of the NaCl-ThCl4 and NaCl-UCl4 systems
Bibliographic record
Abstract
The structural, thermochemical, and thermophysical properties of the AnCl 4 , and NaCl-AnCl 4 (An = Th, U) melts were investigated using molecular dynamics (MD) simulations based on the Polarizable Ion Model (PIM). New force fields were proposed that were used to compute key properties including density, thermal expansion, enthalpy of mixing, heat capacity, as well as the local structure and chemical speciation in the molten (Na,An)Cl x (An = Th, U) salts. Thermodynamic models were then developed based on the CALPHAD method, using both PIM-MD and experimental data as input. Employing the modified quasichemical formalism in the quadruplet approximation for the liquid solution, the models account for the chemical speciation in the melt as calculated by MD simulations, and reproduce well phase equilibria in those systems. In particular, the models included monomeric and dimeric species to represent the physical nature of the ionic melt, that shows progressive oligomerisation with increasing AnCl 4 fraction. Our studies confirm that the melt becomes highly volatile at high AnCl 4 fractions, which is discussed in light of the results obtained herein. • New polarisable ion model (PIM-MD) force fields were developed for ThCl 4 and UCl 4 . • Structural and thermophysical properties of molten ThCl 4 and UCl 4 were elucidated. • NaCl-AnCl 4 (An = Th,U) mixtures were investigated using PIM-MD. • Thermodynamic models of NaCl-AnCl 4 (An = Th, U) are reported. • The models couple MD-derived chemical speciation with phase equilibria.
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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 | 0.001 |
| 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".