A General Study of Counterflow Diffusion Flames for Supercritical CO2 Mixtures

Abstract

A counterflow diffusion flame for supercritical CO2 combustion is investigated at various CO2 dilution levels and pressures by accounting for realgas effects into both thermal and transport properties. The UCF 1.1 24-species mechanism is used to account the chemistry. The nature of important non-premixed combustion characteristics such as Prandtl number, thermal diffusivity, Lewis number, stoichiometric scalar dissipation rate, flame thickness, and Damköhler number are investigated with respect to CO2 dilution and pressure. The result show that, the aforementioned parameters are influenced by both dilution and pressure; the dilution effect is more dominant. Further, result shows that Prandtl number increases with CO2 dilution and at ninety percent CO2 dilution, the difference between the Prandtl number of the inlet jets and the flame is minimal. Also, the common assumption of unity Lewis number in the theory and modeling of non-premixed combustion does not hold reasonable for sCO2 applications due to large difference of Lewis number across the flame and the Lewis number on the flame drop significantly with increase in the CO2 dilution. An interesting relation between Lewis number and CO2 dilution is observed. The Lewis number of species drops by 15% when increasing the CO2 dilution by 30%. Increasing the CO2 dilution increases both the flow and chemical timescales; however chemical timescale increases faster than the flow time scales. The magnitudes of the Damköhler number signifies the need to consider finite rate chemistry for sCO2 applications. Further, the Damköhler numbers at 90% sCO2 dilution are very small, hence laminar flamelet assumptions in turbulent combustion simulations are not physically correct for this application. Also, it is observed that the Damköhler number drops non-linearly with increasing CO2 dilution in the oxidizer stream. This is a very important observation for the operation of sCO2 combustors. Further, the flame thickness is found to increase with CO2 dilution and reduce with pressure.

Molecular Dynamics of Combustion Reactions in Supercritical Carbon Dioxide. Part 5: Computational Study of Ethane Dissociation and Recombination Reactions C2H6 ⇌ CH3 + CH3

“…This study is a part of joint computational and experimental effort toward development of the kinetic mechanism for oxy-combustion processes, valid in sCO 2 conditions. In our previous studies, we have modeled equation-of-state parameters, reduced combustion mechanism, and analyzed counterflow diffusion flame in sCO 2 environment. We also predicted the catalytic effects of the CO 2 molecule on potential energy surfaces (PESs) of several reactions by quantum chemical methods, − and used molecular dynamics (MD) methods to optimize force field parameters to describe transcritical phenomena in H 2 O/CO 2 mixtures, and predict rate constants of some combustion reactions in sCO 2 environment. − …”

“…From this analysis, it is evident that is an important reaction for methane combustion. Furthermore, the magnitude of chemical time scale is in the same order of flow time scale for high CO 2 -diluted methane combustion . Therefore, to improve the accuracy of the mechanism predictions, it is critical to extend this mechanism to high pressures of CO 2 .…”

“…Furthermore, the magnitude of chemical time scale is in the same order of flow time scale for high CO 2 -diluted methane combustion. 11 Therefore, to improve the accuracy of the mechanism predictions, it is critical to extend this mechanism to high pressures of CO 2 . Reactions R1 and R1r were studied extensively by several groups.…”

Molecular Dynamics of Combustion Reactions in Supercritical Carbon Dioxide. 6. Computational Kinetics of Reactions between Hydrogen Atom and Oxygen Molecule H + O2 ⇌ HO + O and H + O2 ⇌ HO2

“…Recently, combustion in supercritical CO 2 environment replacing air (Allam cycle) was proposed , to increase the power conversion efficiency and to reduce the generation of greenhouse gases. As a part of our efforts to further develop this technology, we have modeled equation-of-state parameters, developed reduced combustion mechanism, and performed counterflow diffusion flame analyses in sCO 2 environment. We also developed the force field to describe water and carbon dioxide in a mixture supercritical state, investigated potential energy surfaces (PESs) of reactions with the existence of CO 2 by density-functional theory (DFT) calculation, − and predicted the rate constant k of several important combustion reactions in high pressure of CO 2 by molecular dynamics (MD) − and DFT simulations. , In this contribution, we report advances in computational methods of reaction rate prediction in supercritical CO 2 and apply these methods to study R1 and R2.…”