Technical Report 22, c4e-Preprint Series, Cambridge

A New Numerical Approach for the Simulation of the Growth of Inorganic Nanoparticles

ref: Technical Report 22, c4e-Preprint Series, Cambridge

Associated Themes: Numerics and Nanoparticles

Abstract

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 is able to simulate coagulation that dominates such systems, along with particle formation 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 a premixed H2/O2/Ar flame were investigated under different initial concentrations of SiH4 and Fe(CO)5 respectively. In addition, the oxidation of TiCl4 to TiO2 in a tubular 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.

Material from this preprint has been published in: Journal of Computational Physics 211 (2), 638-658, (2006)

Download

PDF (762.44 KB)