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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 atoms in both type 1 and type 2 particle, whereas surface area was found to be correlated with the number of carbon atoms only for type 1 particles. A correlation matrix comparing the level of correlation between any two features for both type 1 and type 2 particle was created. Finally, based on the calculated statistics, a set of correlations among various physical and morphological parameters of incipient soot was proposed.
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Internal Structure of Incipient Soot from Acetylene Pyrolysis Obtained via Molecular Dynamics Simulations
A series of reactive molecular dynamics simulations is used to study the internal structure of incipient soot particles obtained from acetylene pyrolysis. The simulations were performed using ReaxFF potential at four different temperatures. The resulting soot particles are cataloged and analyzed to obtain statistics of their mass, volume, density, C/H ratio, number of cyclic structures, and other features. A total of 3324 incipient soot particles were analyzed in this study. Based on their structural characteristics, the incipient soot particles are classified into two classes, referred to as type 1 and type 2 incipient soot particles in this work. The radial distribution of density, cyclic (5-, 6-, or 7-member rings) structures, and C/H ratio inside the particles revealed a clear difference in the internal structure between type 1 and type 2 particles. These classes were further found to be well represented by the size of the particles, with smaller particles in type 1 and larger particles in type 2. The radial distributions of ring structures, density, and C/H ratio indicated the presence of a dense core region in type 2 particles. In contrast, no clear evidence of the presence of a core was found in type 1 particles. In type 2 incipient soot particles, the boundary between the core and shell was found to be around 50%–60% of the particle radius of gyration.
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- Award ID(s):
- 2144290
- PAR ID:
- 10584349
- Publisher / Repository:
- ACS
- Date Published:
- Journal Name:
- The Journal of Physical Chemistry A
- Volume:
- 128
- Issue:
- 26
- ISSN:
- 1089-5639
- Page Range / eLocation ID:
- 5175 to 5187
- Format(s):
- Medium: X
- Sponsoring Org:
- National Science Foundation
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