title: Supercritical water oxidation of quinazoline: Reaction kinetics and modeling.
abstract: 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 CO2yields 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 CO2formation. Low sensitivity of NH3decomposition 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.
authors.affiliation: Key Laboratory of Thermo-Fluid Science and Engineering, Ministry of Education, School of Energy and Power Engineering, Xi'an Jiaotong University, Xi'an, Shaanxi, 710049, China; Jiangsu Provincial Academy of Environmental Science, Jiangsu Province Key Laboratory of Environmental Engineering, Nanjing, Jiangsu, 210036, China.
authors.forename: Yanmeng
authors.initials: Y
authors.lastname: Gong
authors.affiliation: Key Laboratory of Thermo-Fluid Science and Engineering, Ministry of Education, School of Energy and Power Engineering, Xi'an Jiaotong University, Xi'an, Shaanxi, 710049, China; Xi'an Jiaotong University Suzhou Academy, Suzhou, Jiangsu, 215123, China. Electronic address: Guoyang@mail.xjtu.edu.cn.
authors.forename: Yang
authors.initials: Y
authors.lastname: Guo
authors.affiliation: Key Laboratory of Thermo-Fluid Science and Engineering, Ministry of Education, School of Energy and Power Engineering, Xi'an Jiaotong University, Xi'an, Shaanxi, 710049, China.
authors.forename: Shuzhong
authors.initials: S
authors.lastname: Wang
authors.affiliation: Key Laboratory of Thermo-Fluid Science and Engineering, Ministry of Education, School of Energy and Power Engineering, Xi'an Jiaotong University, Xi'an, Shaanxi, 710049, China.
authors.forename: Wenhan
authors.initials: W
authors.lastname: Song
authors.affiliation: Key Laboratory of Thermo-Fluid Science and Engineering, Ministry of Education, School of Energy and Power Engineering, Xi'an Jiaotong University, Xi'an, Shaanxi, 710049, China.
authors.forename: Donghai
authors.initials: D
authors.lastname: Xu
mesh_terms: D005740:Gases; D007700:Kinetics; D010084:Oxidation-Reduction; D011799:Quinazolines; D014867:Water
chemical_list: D005740:Gases; D011799:Quinazolines; D014867:Water
keywords: Kinetics; Modeling; Quinazoline; Reaction mechanism; Supercritical water oxidation