Detailed chemical kinetics model for supercritical water oxidation of C₁ compounds and H₂

Supercritical Water Gasification of Biomass: A Literature and Technology Overview

“…Here, the whole reaction mechanisms consist of hundreds of elementary reactions. Most of these attempts have been made for SCWO of simple compounds such as methanol, carbon monoxide, methane and hydrogen [18,[102][103][104][105][106]. Detailed kinetic modeling has also been applied for supercritical water gasification systems.…”

Hydrogen peroxide decomposition in supercritical water

“…Above its critical point (374°C and 22.1 MPa), water has properties such that organic compounds oxidize rapidly in a single phase to form products such as CO, and H,O. Over the past few years, there has been considerable effort to characterize the rate of the destruction of different hydrocarbons by this process (Webley and Tester, 1991;Hirth and Franck, 1993;Holgate and Tester, 1994a,b;Alkam et al, 1996;Steeper et al, 1996;Brock and Savage, 1995). Kinetics modeling in several of the articles just mentioned points out the high sensitivity of organic oxidation to hydrogen peroxide decomposition:…”

Analysis of an elementary reaction mechanism for benzene oxidation in supercritical water

“…Justification for the inclusion of reaction R3 comes from the detection of C 6 H 4 O 2 during benzene combustion at both fuel-rich and fuel-lean conditions at 900-1300 K [25], our observation of C 6 H 4 O 2 in the oxidation of benzene under supercritical water conditions [16,19], and the incorporation of the overall reaction of C 6 H 5 and O 2 to C 6 H 4 O 2 and H in the benzene combustion mechanism of Tan and Frank [24]. Since the reaction between C 6 H 5 and O 2 predominantly forms C 6 H 5 OO at 246 bar and 813 K, reaction R3 was used in place of the addition/elimination reaction suggested by Frank et al [33] to ‫3מ‬ mol/L; (᭺) experimental data; --mechanism of Shandross et al [17] and Shandross [18]; ---SCWO mechanism including reaction R3 C 6 Reaction R4 is included to explain the very early appearance of CO 2 in benzene oxidation under supercritical water conditions [16]. The CO 2 yields exceeded those of CO at all conditions studied and for all conversions of benzene.…”

“…Previous modeling efforts yielded kinetic mechanisms describing the oxidation of simple compounds such as hydrogen [2][3][4][5][6][7], carbon monoxide [3,5,6], methane [5,6,8,9], methanol [6,7,[10][11][12][13][14], and phenol [15]. The model predictions have been compared, with varying degrees of success, to experimentally measured species concentration profiles.…”