Modified Marrone-Treanor dissociation model: formulation and benchmarking for diatom/atom mixtures
Fuente:
arXiv
Guardado en:
| Autores principales: | Chaudhry, Ross S., Torres, Erik, Schwartzentruber, Thomas E., Candler, Graham V. |
|---|---|
| Formato: | Preprint |
| Publicado: |
2025
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| Materias: | |
| Acceso en línea: | |
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