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Title: A new numerical approach for the simulation of the growth of inorganic 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 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 SiH{sub 4} to SiO{sub 2} and Fe(CO){sub 5} to Fe{sub 2}O{sub 3} in premixed H{sub 2}/O{sub 2}/Ar flames were investigated under different initial concentrations of SiH{sub 4} and Fe(CO){sub 5}, respectively. In addition, the oxidation of TiCl{sub 4} to TiO{sub 2} in a plug-flow reactor was investigated. A simple reaction mechanism for the conversion of Fe(CO){sub 5} to Fe{sub 2}O{sub 3} 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.

Authors:
 [1];  [1];  [1];  [2];  [3]
  1. Department of Chemical Engineering, University of Cambridge, Pembroke Street, Cambridge CB2 3RA (United Kingdom)
  2. Department of Chemical Engineering, University of Cambridge, Pembroke Street, Cambridge CB2 3RA (United Kingdom). E-mail: mk306@cam.ac.uk
  3. Weierstrass Institute for Applied Analysis and Stochastics Mohrenstrasse 39, D-10117 Berlin (Germany)
Publication Date:
OSTI Identifier:
20687275
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Computational Physics; Journal Volume: 211; Journal Issue: 2; Other Information: DOI: 10.1016/j.jcp.2005.04.027; PII: S0021-9991(05)00291-3; Copyright (c) 2005 Elsevier Science B.V., Amsterdam, The Netherlands, All rights reserved; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; ALGORITHMS; ARGON; COMPUTERIZED SIMULATION; CRYSTAL GROWTH; FLAMES; HYDROGEN; IRON OXIDES; LAMINAR FLOW; NANOSTRUCTURES; OXIDATION; OXYGEN; PARTICLE SOURCES; PARTICLES; REACTION KINETICS; SILANES; SILICON OXIDES; STOCHASTIC PROCESSES; TITANIUM CHLORIDES; TITANIUM OXIDES

Citation Formats

Morgan, N.M., Wells, C.G., Goodson, M.J., Kraft, M., and Wagner, W. A new numerical approach for the simulation of the growth of inorganic nanoparticles. United States: N. p., 2006. Web. doi:10.1016/j.jcp.2005.04.027.
Morgan, N.M., Wells, C.G., Goodson, M.J., Kraft, M., & Wagner, W. A new numerical approach for the simulation of the growth of inorganic nanoparticles. United States. doi:10.1016/j.jcp.2005.04.027.
Morgan, N.M., Wells, C.G., Goodson, M.J., Kraft, M., and Wagner, W. Fri . "A new numerical approach for the simulation of the growth of inorganic nanoparticles". United States. doi:10.1016/j.jcp.2005.04.027.
@article{osti_20687275,
title = {A new numerical approach for the simulation of the growth of inorganic nanoparticles},
author = {Morgan, N.M. and Wells, C.G. and Goodson, M.J. and Kraft, M. and Wagner, W.},
abstractNote = {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 SiH{sub 4} to SiO{sub 2} and Fe(CO){sub 5} to Fe{sub 2}O{sub 3} in premixed H{sub 2}/O{sub 2}/Ar flames were investigated under different initial concentrations of SiH{sub 4} and Fe(CO){sub 5}, respectively. In addition, the oxidation of TiCl{sub 4} to TiO{sub 2} in a plug-flow reactor was investigated. A simple reaction mechanism for the conversion of Fe(CO){sub 5} to Fe{sub 2}O{sub 3} 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.},
doi = {10.1016/j.jcp.2005.04.027},
journal = {Journal of Computational Physics},
number = 2,
volume = 211,
place = {United States},
year = {Fri Jan 20 00:00:00 EST 2006},
month = {Fri Jan 20 00:00:00 EST 2006}
}