• JoCP-211-638-658

A new numerical approach for the simulation of the growth of inorganic nanoparticles

Authors: Neal M. Morgan, Clive G. Wells, Mike J. Goodson, Markus Kraft*, and Wolfgang Wagner

Reference: Journal of Computational Physics 211(2), 638-658, (2006)


In this paper we derive and test an extended mass-flow type stochastic particle algorithm for simulating the growth of nanoparticles that are formed in flames and reactors. The algorithm incorporates the effects of coagulation that dominates such systems, along with a particle source and surface growth. We simulate three different configurations for the creation of nanoparticles. The oxidation of SiH4 to SiO2 and Fe(CO)5 to Fe2O3 in premixed H2/O2/Ar flames were investigated under different initial concentrations of SiH4 and Fe(CO)5, respectively. In addition, the oxidation of TiCl4 to TiO2 in a plug-flow reactor was investigated. A simple reaction mechanism for the conversion of Fe(CO)5 to Fe2O3 was suggested, based on prior experimental data along with estimated transport properties for the species considered in this system. The simulation results were compared to experimental data available in the literature.

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