Kinetic modeling of carbon monoxide oxidation and water gas shift reaction in supercritical water

Oxidation Kinetics of Methane and Methane/Methanol Mixtures in Supercritical Water

“…Also, the sub-models for hydrogen and carbon monoxide oxidation have been validated against the SCWO data. 43,44 The resulting model provided a satisfactory description of SCWO of methanol. 39 Selected reactions from the chemical kinetic model are listed in Table 1.…”

“…Therefore, a thermochemistry file for methane/methanol oxidation with the inclusion of real-gas effect on each species cannot presently be obtained. Consequently, we assume that the conclusion of ref is also valid for modeling the SCWO of methane and/or methanol. The thermodynamic values of species used in the present work are drawn from Hashemi et al without any revision.…”

“…They updated the rate constants for the key reactions CH 3 OH + OH (from direct measurements) and CH 3 OH + HO 2 (from a careful analysis of shock tube ignition delay data). Also, the sub-models for hydrogen and carbon monoxide oxidation have been validated against the SCWO data. , The resulting model provided a satisfactory description of SCWO of methanol . Selected reactions from the chemical kinetic model are listed in Table .…”

“…Noteworthily, critical parameters (namely, critical temperature, pressure, and molar volume) are needed to do the calculations. In a previous study on modeling the SCWO of CO, the authors found that high-pressure corrections on the thermochemistry of species had negligible influence on the modeling results at supercritical conditions . The investigation could be conducted because only 11 species were involved in the SCWO of CO, and the critical parameters of all of them were available.…”

“…In a previous study on modeling the SCWO of CO, the authors found that high-pressure corrections on the thermochemistry of species had negligible influence on the modeling results at supercritical conditions. 44 The investigation could be conducted because only 11 species were involved in the SCWO of CO, and the critical parameters of all of them were available. Nevertheless, the critical parameters are not available for most radicals involved in methane/methanol oxidation.…”