| 15 Dec 2025
Soot growth by monodisperse particle dynamics model coupled with Computational Fluid Dynamics
Abstract. A multiscale modeling framework, integrating molecular dynamics (MD)-derived soot nucleation and surface growth rates into a coupled computational fluid dynamics (CFD)-monodisperse particle dynamics (PD) model, is implemented and benchmarked for a premixed ethylene burner-stabilized stagnation (BSS) flame. The proposed coupled model is validated by comparing the soot number density, volume fraction, and particle size with measurements across the BSS flame, as well as with the results obtained by CFD-PD using a semi-empirical nucleation rate by Moss-Brookes and the Hydrogen Abstraction Carbon Addition (HACA) surface growth rate. Incorporation of the MD-derived nucleation rate is in excellent agreement with both experimental data and a detailed sectional model from the literature, especially in the post-flame region. The proposed MD-informed CFD-PD model is computationally efficient compared to detailed population balance equation models as it does not rely on reaction kinetic modeling and can serve as a predictive tool for soot modeling and design-oriented simulations of practical combustion and aerosol systems.
Competing interests: One of the (co-)authors is a member of the editorial board of Aerosol Research. The authors declare that they have no other competing interests.
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