On molecular transport effects in real gas laminar diffusion flames at large pressure

Direct numerical simulations are conducted of unsteady, exothermic and one-dimensional laminar diffusion flames at large pressures. The simulations are used to assess the impact of molecular diffusion and real gas effects under high pressure conditions with simplified chemical kinetics. The formulation includes the fully compressible form of the governing equations, real gas effects modeled by the cubic Peng–Robinson equation of state, and a generalized form of the Soret and Dufour mass and heat diffusion vectors derived from nonequilibrium thermodynamics and fluctuation theory. The cross diffusion fluxes are derived for a ternary species system and include the effects of both heat and mass diffusion in the presence of temperature, concentration and pressure gradients (i.e., Soret and Dufour diffusion). The ternary species formulation is applied to a simplified single step reaction elucidating molecular and thermodynamic effects apparent in general combustion. Realistic models for pressure, temperature and species dependent heat capacities, viscosities, thermal conductivities and mass diffusivities are also included. Three different model reactions are simulated both including and neglecting Soret and Dufour cross diffusion. The simulation results show that Soret and Dufour effects are negligible for reactions comprised of species with equal or near equal molecular weights. However, Soret diffusion effects are apparent when species with nonequal molecular weights are involved in the reaction and result in reductions of the peak flame temperature. In addition, it is shown that neglect of cross diffusion leads to deviations in the predicted flame thicknesses, with under predictions for a hydrogen-oxygen system and over predictions for a heavy hydrocarbon reaction. These effects are explained in detail through examinations of the individual heat and mass flux vectors as well as through associated thermodynamic properties. A parametric study addresses the effects of the ambient pressure, the initial “flame Reynolds number,” the Damkohler number and the heat release parameter.