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Supercritical water oxidation of quinazoline: Reaction kinetics and modeling

Gong, Yanmeng, Guo, Yang, Wang, Shuzhong, Song, Wenhan, Xu, Donghai
Water research 2017 v.110 pp. 56-65
ammonia, carbon dioxide, kinetics, models, naphthalene, nitrogen, nitrogen balance, nitrogen content, oxidation, phenol, reaction kinetics, thermodynamics
This paper presents a first quantitative kinetic model for supercritical water oxidation (SCWO) of quinazoline that describes the formation and interconversion of intermediates and final products at 673–873 K. The set of 11 reaction pathways for phenol, pyrimidine, naphthalene, NH3, etc, involved in the simplified reaction network proved sufficient for fitting the experimental results satisfactorily. We validated the model prediction ability on CO2 yields at initial quinazoline loading not used in the parameter estimation. Reaction rate analysis and sensitivity analysis indicate that nearly all reactions reach their thermodynamic equilibrium within 300 s. The pyrimidine yielding from quinazoline is the dominant ring-opening pathway and provides a significant contribution to CO2 formation. Low sensitivity of NH3 decomposition rate to concentration confirms its refractory nature in SCWO. Nitrogen content in liquid products decreases whereas that in gaseous phase increases as reaction time prolonged. The nitrogen predicted by the model in gaseous phase combined with the experimental nitrogen in liquid products gives an accurate nitrogen balance of conversion process.