A Nonselective Automatic Method for Kinetic Simulations of Gas Mixtures under Ionizing Radiation: Case Study of a Nuclear‐to‐Chemical Concept

Kinetic simulations are efficient tools for supporting the development of technologies. However, in radiation‐based technologies, as many intermediates are involved in the chemistry, simulations can be challenging to implement. To address these challenges, a versatile, nonselective automated method for the implementation of radiolysis kinetic simulations is developed. The approach uses curated various open‐access databases and the FACSIMILE software and is accompanied by diagnostic tools. For validation, the simulation results are compared to experimental data from the literature for a CO 2 /O 2 /CO mixture and comparable results are found. This method is then used to evaluate a more complex system: an original nuclear‐to‐chemical concept for flue gas (N 2 /CO 2 /H 2 O/O 2 /CO/NO 2 /SO 2 ) valorization. A parametric study that includes varying the initial pressure, temperature, and composition to identify regimes of interest is performed. The conversion of CO 2 is found to improve by a factor of five with the addition of 90(vol.%) NH 3 , and the production of energetic molecules is evidenced with the addition of H 2 S, with some promising yield maxima like an H 2 production > 900 molecules·100 eV −1 . This shows the potential of the developed method for kinetic studies and identification of regimes of interest. Overall, this study could open the path toward rapid and rigorous concept testing for various chemistry applications.