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Title: Characterization of Nascent Soot Particles from Acetylene Pyrolysis: A Molecular Modeling Perspective
Soot or black carbons are combustion-generated carbonaceous nanoparticles formed during the incomplete combustion of hydrocarbon fuels. The complexity of hydrocarbon systems often makes it difficult to investigate the fundamentals of soot formation experimentally. To address this, this study uses reactive molecular dynamics simulations with reactive force field (ReaxFF) potentials. The current work focuses on the formation and evolution of soot during acetylene pyrolysis. The analysis provides insights into the physicochemical aspects of soot formation and the maturation of incipient soot particles. In this work, we focus on the evolution and interdependence of features such as the number of carbon atoms, number of aromatic rings, mass, C/H ratio, the radius of gyration, atomic fractal dimension, surface area, volume, and density. Based on the physicochemical features, two distinct classes of nascent soot can be observed. These are termed type-1 and type-2 particles. The type-1 particles show significant morphological evolution, while the type-2 particles show chemical restructuring without significantly changing the morphology. Qualitative correlations of various degrees are also observed between some of these morphological features.  more » « less
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13th US National Combustion Meeting
Medium: X
Sponsoring Org:
National Science Foundation
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