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Nucleation of fullerenes as a model for examining the formation of soot
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10.1063/1.3345630
/content/aip/journal/jcp/132/17/10.1063/1.3345630
http://aip.metastore.ingenta.com/content/aip/journal/jcp/132/17/10.1063/1.3345630
View: Figures

Figures

Image of FIG. 1.
FIG. 1.

Percentages of , , , and fullerene molecules in the state of monomers as function of time at various temperatures.

Image of FIG. 2.
FIG. 2.

Mean cluster size (number of fullerenes per cluster) as a function of time at various temperatures.

Image of FIG. 3.
FIG. 3.

Speed probability density functions of molecules at two temperatures using the Maxwell–Boltzmann distribution. Both (a) and (b) are at and (c) is at immediately after few collisions between molecules. These conceptual graphs are drawn using an arbitrary scale.

Image of FIG. 4.
FIG. 4.

LI for the systems composed of , , , and fullerene molecules. The values are averaged over 0.25 ns time window with 5 ps sampling intervals. Temperature ranges from 500 to 2000 K with increments of 100 K.

Image of FIG. 5.
FIG. 5.

Calculated potentials for , , , and systems obtained from the interatomic LJ potential between carbon atoms. The LJ potential fitted to fullerene’s (depth of the potential well) and (distance at which the interparticle potential is zero) is reported for comparison.

Image of FIG. 6.
FIG. 6.

Experimental soot volume fraction, soot particle diameter, and soot number density in counter-flow diffusion flame of propane [Adapted from Kang et al. (Ref. 24)]. Computed temperature profile from Chung and Violi (Ref. 13). The grey area (Nanoparticle growth zone by AMPI) depicts the region where the chemical nucleation is significant according to Chung and Violi (Ref. 13). Total distance between the fuel and the oxidizer nozzles is 14.2 mm and the profiles from 4 to 8 mm are plotted in this graph.

Image of FIG. 7.
FIG. 7.

Comparison between MD simulation results and the prediction by Eq. (6). The circles display MD simulation time when the percentage of monomer molecules decreases below 75% and the line indicates the theoretical prediction.

Image of FIG. 8.
FIG. 8.

Values of , defined as the simulation time for the mean size of the clusters to reach 1.5 fullerenes for the , , , and systems of fullerenes.

Image of FIG. 9.
FIG. 9.

Smoluchowski coagulation rates for the system composed of as a function of number density at different temperatures.

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/content/aip/journal/jcp/132/17/10.1063/1.3345630
2010-05-05
2014-04-23
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Nucleation of fullerenes as a model for examining the formation of soot
http://aip.metastore.ingenta.com/content/aip/journal/jcp/132/17/10.1063/1.3345630
10.1063/1.3345630
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