On the inaccuracies of point-particle approach for char conversion modeling

Abstract

Char conversion is a complex phenomenon that involves not only heterogeneous reactions but also external and internal heat and mass transfer. Reactor-scale simulations often use a point-particle approach (PP approach) as sub-models for char conversion because of its low computational cost. Despite a number of simplifications involved in the PP approach, there are very few studies that systematically investigate the inaccuracies of the PP approach. This study aims to compare and identify when and why the PP approach deviates from resolved-particle simulations (RP approach). Simulations have been carried out for CO2 gasification of a char particle under zone II conditions (i.e., pore diffusion control) using both PP and RP approaches. Results showed significant deviations between the two approaches for the effectiveness factor, gas compositions, particle temperature, and particle diameter. The most significant sources of inaccuracies in the PP approach are negligence of the non-uniform temperature inside the particle and the inability to accurately model external heat transfer. Under the conditions with low effectiveness factors, the errors of intra-particle processes were dominant while the errors of external processes became dominant when effectiveness factors were close to unity. Because it assumes uniform internal temperature, the models applying the PP approach always predict higher effectiveness factors than the RP approach, despite its accurate estimation of intra-particle mass diffusion effects. As a consequence, the PP approach failed to predict the particle size changes accurately. Meanwhile, no conventional term for external heat transfer could explain the inaccuracy, indicating the importance of other sources of errors such as 2D/3D asymmetry or penetration of external flows inside the particles. © 2024 The Author(s) Author keywords Char gasification; Particle-resolved simulation; Point-particle method; Stefan flow

On the inaccuracies of point-particle approach for char conversion modeling