A quasi-implicit and coupled multiscale scheme for simulating combustion of pellets of core-shell structured intermetallic particles

A comprehensive theoretical and computational framework is developed to simulate combustion and flame propagation in a packed pellet of core-shell structured intermetallic energetic particles. A coupled multiscale approach is adopted, in which the atomic diffusion process in micron-scale particles is strongly linked to the macro-scale energy transport in the pellet. Species transport equations are solved for the core-shell structured particle, with the diffusivity treated as a temperature-dependent parameter. The energy equation is solved for the pellet, with the source term governed by the evolution of species concentrations in the core-shell structured particle. A quasi-implicit numerical scheme is developed to ensure stability and a generalized Crank-Nicholson scheme is adopted to tune the degree of implicitness and control the order of temporal accuracy. Further, the temperature dependence of properties and phase change of materials are considered. The theoretical and computational framework is applied to simulate combustion of pellets with Ni/Al core-shell particles of diameters in the range of 10–100 µm. An attempt is made to simulate experiments as closely as possible and the predictions are compared with the available experimental data. Suitable diffusivity model parameters that best describes the experimental data are identified. Parametric studies are conducted to study the effects of particle size, interstitial gas, and pressure on the combustion velocity. Results provide novel insights on the combustion process and directions for future studies.