title: Supercritical water oxidation of Quinazoline: Effects of conversion parameters and reaction mechanism.
abstract: The supercritical water oxidation reaction of quinazoline and a set of related reaction products were investigated in batch reactors by varying the temperature (T, 400-600 °C), time (t, 0-400 s), water density (ρ, 70.79-166.28  kg m(-3)) and oxidation coefficient (OC, 0-4.0). The TOC removal efficiency (CRE) increased significantly as the OC increased, whereas this effect was very limited at high OC (>2.0). Lack of oxygen resulted in low CRE and TN removal efficiency (NRE), also cause coke-formation, and giving high yield of NH3 and nitrogenous organic intermediates. Prolonging reaction time did not provide an appreciable improvement on CRE but remarkably increased NRE at temperature higher than 500 °C. Pyrimidines and pyridines as the nitrogenous intermediates were largely found in GC-MS spectrum. Polymerization among benzene, phenyl radical and benzyl radical played important roles in the formation of PAHs, such as naphthalene, biphenyl, phenanthrene. These collective results showed how the yield of intermediate products responded to changes in the process variables, which permitted the development of a potential reaction network for supercritical water oxidation of quinazoline.
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: 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. 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
mesh_terms: D010084:Oxidation-Reduction; D011799:Quinazolines; D013696:Temperature; D014867:Water; D018508:Water Purification
chemical_list: D011799:Quinazolines; D014867:Water
keywords: Oxidation; Quinazoline; Reaction mechanism; Supercritical water