Articles | Volume 3, issue 1
https://doi.org/10.5194/ar-3-185-2025
https://doi.org/10.5194/ar-3-185-2025
Research article
 | 
15 Apr 2025
Research article |  | 15 Apr 2025

Investigation of soot precursor molecules during inception by acetylene pyrolysis using reactive molecular dynamics

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

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Cited articles

Agafonov, G. L., Bilera, I. V., Vlasov, P. A., Kolbanovskii, Y. A., Smirnov, V. N., and Tereza, A. M.: Soot formation during the pyrolysis and oxidation of acetylene and ethylene in shock waves, Kinet. Catal., 56, 12–30, https://doi.org/10.1134/S0023158415010012, 2015. 
Aghsaee, M., Dürrstein, S. H., Herzler, J., Böhm, H., Fikri, M., and Schulz, C.: Influence of molecular hydrogen on acetylene pyrolysis: Experiment and modeling, Combust. Flame, 161, 2263–2269, https://doi.org/10.1016/j.combustflame.2014.03.012, 2014. 
Alfè, M., Apicella, B., Barbella, R., Rouzaud, J. N., Tregrossi, A., and Ciajolo, A.: Structure–property relationship in nanostructures of young and mature soot in premixed flames, P. Combust. Inst., 32, 697–704, https://doi.org/10.1016/j.proci.2008.06.193, 2009. 
Alfè, M., Apicella, B., Rouzaud, J. N., Tregrossi, A., and Ciajolo, A.: The effect of temperature on soot properties in premixed methane flames, Combust. Flame, 157, 1959–1965, https://doi.org/10.1016/j.combustflame.2010.02.007, 2010. 
Anenberg, S. C., Schwartz, J., Shindell, D., Amann, M., Faluvegi, G., Klimont, Z., Janssens-Maenhout, G., Pozzoli, L., Van Dingenen, R., Vignati, E., Emberson, L., Z, M. N., Jason, W. J., Williams, M., Demkine, V., Kevin, H. W., Kuylenstierna, J., Raes, F., and Ramanathan, V.: Global Air Quality and Health Co-benefits of Mitigating Near-Term Climate Change through Methane and Black Carbon Emission Controls, Environ. Health Persp., 120, 831–839, https://doi.org/10.1289/ehp.1104301, 2012. 
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Short summary
The study explores the formation of small soot clusters by precursor molecules at high temperature. Higher temperature speeds up the decomposition of gas molecules, accelerating the formation of cyclic structures decorated by aliphatic chains. This research offers new insights into the early steps of soot formation, which could help develop more informed kinetic models for pyrolysis and combustion processes.
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