A new model to predict thermodynamic properties of molecules and free-radicals; new horizons for the modelling of liquid oxidation and supercritical combustion - Archive ouverte HAL
Communication Dans Un Congrès Année : 2023

A new model to predict thermodynamic properties of molecules and free-radicals; new horizons for the modelling of liquid oxidation and supercritical combustion

Résumé

Automatic kinetic mechanism generators used in detailed kinetic modeling of combustion processes can provide data for ideal gas phase only. To adapt this data to supercritical phases, diffusion and solvation corrections similar to those required for the liquid phase must be applied. In this study, a flexible framework for the calculation of the solvation correction is proposed, based on a cubic equation of state (tc-PR) combined with a quantum-based continuum solvation model (COSMO-RS) through an advanced mixing rule. The proposed model allows high throughput and accurate computations of solvation quantities of molecules in liquid and supercritical environments, and can be applied on free radicals, for the first time in the literature.
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mercredi 30 octobre 2024
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Dates et versions

hal-04561064 , version 1 (26-04-2024)

Identifiants

  • HAL Id : hal-04561064 , version 1

Citer

Francisco Carlos Paes, Romain Privat, Jean-Noël Jaubert, Baptiste Sirjean. A new model to predict thermodynamic properties of molecules and free-radicals; new horizons for the modelling of liquid oxidation and supercritical combustion. 11th European Combustion Meeting (ECM 2023), Apr 2023, Rouen, France. ⟨hal-04561064⟩
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