Kinetic and MD modelling of automotive fuel droplets heating and evaporation: recent results

[EN] Recent results of the investigation of kinetic and molecular dynamics (MD) models for automotive fuel droplet heating and evaporation are summarised. The kinetic model is based on the consideration of the kinetic region in the close vicinity of the surface of the heated and evaporating droplets, where the motion of molecules is described in terms of the Boltzmann equations for vapour components and air, and the hydrodynamic region away from this surface. The effects of finite thermal conductivity and species diffusivity inside the droplets and inelastic collisions in the kinetic region are taken into account. A new self-consistent kinetic model for heating and evaporation of Diesel fuel droplets is briefly described. The values of temperature and vapour densities at the outer boundary of the kinetic region are inferred from the requirement that both heat flux and mass flux of vapour components in the kinetic and hydrodynamic regions in the vicinity of the interface between these regions are equal. At first, the heat and mass fluxes in the hydrodynamic region are calculated based on the values of temperature and vapour density at the surface of the droplet. Then the values of temperature and vapour density at the outer boundary of the kinetic region, obtained following this procedure, are used to calculate the corrected values of hydrodynamic heat and species mass fluxes. The latter in their turn lead to new corrected values of temperature and vapour density at the outer boundary of the kinetic region. It is shown that this process quickly converges and leads to self-consistent values for both heat and mass fluxes. Boundary conditions at the surface of the droplet for kinetic calculations are inferred from the MD calculations. These calculations are based on the observation that methyl (CH3) or methylene (CH2) groups in n-dodecane (approximation of Diesel fuel) molecules can be regarded as separate atom-like structures in a relatively simple United Atom Model. Some results of the application of quantum chemical methods to the estimation of the evaporation/condensation coefficient are discussed.