Portal de Periódicos da CAPES

Physical, chemical and morphological evolution of incipient soot obtained from molecular dynamics simulation of acetylene pyrolysis

2024; Elsevier BV; Volume: 373; Linguagem: Inglês

10.1016/j.fuel.2024.132197

1873-7153

Khaled Mosharraf Mukut, Anindya Ganguly, Eirini Goudeli, Georgios A. Kelesidis, Somesh Roy,

Combustion and flame dynamics

Incipient soot particles obtained from a series of reactive molecular dynamics simulations were studied to understand the evolution of physical, chemical, and morphological properties of incipient soot.Reactive molecular dynamics simulations of acetylene pyrolysis were performed using ReaxFF potential at 1350, 1500, 1650, and 1800 K.A total of 3324 incipient soot particles were extracted from the simulations at various stages of development.Features such as the number of carbon and hydrogen atoms, number of ring structures, mass, C/H ratio, radius of gyration, surface area, volume, atomic fractal dimension, and density were calculated for each particle.The calculated values of density and C/H ratio matched well with experimental values reported in the literature.Based on the calculated features, the particles were classified in two types: type 1 and type 2 particles.It was found that type 1 particles show significant morphological evolution while type 2 particles undergo chemical restructuring without any significant morphological change.The particle volume was found to be well-correlated with the number of carbon