Computational fluid dynamics modeling and analysis of silica nanoparticle synthesis in a flame spray pyrolysis reactor

Dasgupta, Debolina; Pal, Pinaki; Torelli, Roberto; Som, Sibendu; Paulson, Noah; Libera, Joseph; Stan, Marius

doi:10.1016/j.combustflame.2021.111789

Title: Computational fluid dynamics modeling and analysis of silica nanoparticle synthesis in a flame spray pyrolysis reactor

Journal Article · 18 October 2021 · Combustion and Flame

DOI: https://doi.org/10.1016/j.combustflame.2021.111789 · OSTI ID:1881018

Dasgupta, Debolina ^[1]; Pal, Pinaki ^[1]; Torelli, Roberto ^[1]; Som, Sibendu ^[1]; Paulson, Noah ^[1];

^[1]; Stan, Marius ^[1]

Argonne National Lab. (ANL), Argonne, IL (United States)

Flame Spray Pyrolysis (FSP) is a method for large-scale production of nanoparticles and nanoscale powders employed in a wide range of industrial applications. Particle size and morphology are complex functions of the physicochemical phenomena occurring in the FSP reactor. An extensive study of FSP-related phenomena can be utilized to develop effective strategies for achieving desired particle size/morphology and scaling up the overall yield of an FSP system. In this work, a computational fluid dynamics (CFD) model of an FSP reactor is developed to simulate the coupling of key phenomena involved in the particle synthesis process: liquid spray breakup and evaporation, mixing, combustion, and particle formation/growth of silica nanoparticles. Herein, the particle sizes and their distributions from the CFD simulations are validated against experimental data. Subsequently, the simulations are utilized to investigate the impact of process parameters on the resultant flame dynamics and particle growth. Firstly, the CFD results show that the particle sizes are strongly correlated with the precursor concentration in the solvent. At lower precursor concentrations, the spread of the distribution is relatively insensitive to the value of the concentration. At higher concentrations, the spread is higher as the collision probability between particles is higher. Secondly, increasing the pilot flow rate increases the length of the pilot flames impacting the local ignition location of the spray flame. Lastly, it is shown that the dispersion gas flow rate strongly influences the spray flame shape. This shape can be used for control of particle growth as it helps determine the regions of high temperature and the residence time of the particles in the high temperature region enabling the design and process optimization of the FSP reactor.

View Accepted Manuscript (DOE)

View Accepted Manuscript (Publisher)

Cite

Export

Save

Research Organization:: Argonne National Laboratory (ANL), Argonne, IL (United States)

Sponsoring Organization:: USDOE Office of Science (SC); USDOE Laboratory Directed Research and Development (LDRD) Program

Grant/Contract Number:: AC02-06CH11357; DEAC02–06CH11357; LDRD Prime 2019–0254

OSTI ID:: 1881018

Alternate ID(s):: OSTI ID: 1868571

Journal Information:: Combustion and Flame, Vol. 236; ISSN 0010-2180

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

References (39)

SciPy 1.0: fundamental algorithms for scientific computing in Python Virtanen, Pauli; Gommers, Ralf; Oliphant, Travis E. Nature Methods https://doi.org/10.1038/s41592-019-0686-2	journal	February 2020
Dynamics of discrete distribution for Smoluchowski coagulation model Frenklach, Michael Journal of Colloid and Interface Science, Vol. 108, Issue 1 https://doi.org/10.1016/0021-9797(85)90256-5	journal	November 1985
Large eddy simulations of nanoparticle synthesis from flame spray pyrolysis Rittler, A.; Deng, L.; Wlokas, I. Proceedings of the Combustion Institute, Vol. 36, Issue 1 https://doi.org/10.1016/j.proci.2016.08.005	journal	January 2017
The Tab Method for Numerical Calculation of Spray Droplet Breakup O'Rourke, Peter J.; Amsden, Anthony A. 1987 SAE International Fall Fuels and Lubricants Meeting and Exhibition, SAE Technical Paper Series https://doi.org/10.4271/872089	conference	November 1987
Application of the direct quadrature method of moments to polydisperse gas–solid fluidized beds Fan, Rong; Marchisio, Daniele L.; Fox, Rodney O. Powder Technology, Vol. 139, Issue 1 https://doi.org/10.1016/j.powtec.2003.10.005	journal	January 2004
Development of turbulence models for shear flows by a double expansion technique Yakhot, V.; Orszag, S. A.; Thangam, S. Physics of Fluids A: Fluid Dynamics, Vol. 4, Issue 7 https://doi.org/10.1063/1.858424	journal	July 1992
Nanoparticle synthesis at high production rates by flame spray pyrolysis Mueller, Roger; Mädler, Lutz; Pratsinis, Sotiris E. Chemical Engineering Science, Vol. 58, Issue 10 https://doi.org/10.1016/S0009-2509(03)00022-8	journal	May 2003
Large-eddy simulation modeling of turbulent flame synthesis of titania nanoparticles using a bivariate particle description Sung, Yonduck; Raman, Venkat; Koo, Heeseok AIChE Journal, Vol. 60, Issue 2 https://doi.org/10.1002/aic.14279	journal	November 2013
A Simple Model for the Evolution of the Characteristics of Aggregate Particles Undergoing Coagulation and Sintering Kruis, F. Einar; Kusters, Karl A.; Pratsinis, Sotiris E. Aerosol Science and Technology, Vol. 19, Issue 4 https://doi.org/10.1080/02786829308959656	journal	January 1993
Direct numerical simulations of nanoparticle formation in premixed and non-premixed flame–vortex interactions Cifuentes, Luis; Sellmann, Johannes; Wlokas, Irenäus Physics of Fluids, Vol. 32, Issue 9 https://doi.org/10.1063/5.0020979	journal	September 2020
Multiscale Simulation of the Formation of Platinum-Particles on Alumina Nanoparticles in a Spray Flame Experiment Wollny, Patrick; Angel, Steven; Wiggers, Hartmut Fluids, Vol. 5, Issue 4 https://doi.org/10.3390/fluids5040201	journal	November 2020
Effect of nozzle geometry and processing parameters on the formation of nanoparticles using FSP Torabmostaedi, H.; Zhang, T. Chemical Engineering Research and Design, Vol. 92, Issue 11 https://doi.org/10.1016/j.cherd.2014.01.011	journal	November 2014
Numerical investigation of the process steps in a spray flame reactor for nanoparticle synthesis Weise, C.; Menser, J.; Kaiser, S. A. Proceedings of the Combustion Institute, Vol. 35, Issue 2 https://doi.org/10.1016/j.proci.2014.05.037	journal	January 2015
Combustion kinetic analysis of flame spray pyrolysis process Neto, Pedro Bianchi; Buss, Lizoel; Meierhofer, Florian Chemical Engineering and Processing - Process Intensification, Vol. 129 https://doi.org/10.1016/j.cep.2018.04.032	journal	July 2018
A detailed kinetic study of the thermal decomposition of tetraethoxysilane Nurkowski, Daniel; Buerger, Philipp; Akroyd, Jethro Proceedings of the Combustion Institute, Vol. 35, Issue 2 https://doi.org/10.1016/j.proci.2014.06.093	journal	January 2015
Process control for the synthesis of ZrO2 nanoparticles using FSP at high production rate Torabmostaedi, H.; Zhang, T.; Foot, P. Powder Technology, Vol. 246 https://doi.org/10.1016/j.powtec.2013.05.006	journal	September 2013
Flame-made Ceria Nanoparticles Mädler, L.; Stark, W. J.; Pratsinis, S. E. Journal of Materials Research, Vol. 17, Issue 6 https://doi.org/10.1557/JMR.2002.0202	journal	June 2002
Spatially resolved flame zone classification of a flame spray nanoparticle synthesis process by combining different optical techniques Kilian, D.; Engel, S.; Borsdorf, B. Journal of Aerosol Science, Vol. 69 https://doi.org/10.1016/j.jaerosci.2013.12.002	journal	March 2014
Controlled synthesis of nanostructured particles by flame spray pyrolysis Mädler, L.; Kammler, H. K.; Mueller, R. Journal of Aerosol Science, Vol. 33, Issue 2 https://doi.org/10.1016/S0021-8502(01)00159-8	journal	February 2002
Drop Dynamics in Heterogeneous Spray Flames for Nanoparticle Synthesis Stodt, Malte F. B.; Kiefer, J.; Fritsching, U. Atomization and Sprays, Vol. 30, Issue 11 https://doi.org/10.1615/AtomizSpr.2020034819	journal	January 2020
Volume of fluid (VOF) method for the dynamics of free boundaries Hirt, C. W.; Nichols, B. D. Journal of Computational Physics, Vol. 39, Issue 1 https://doi.org/10.1016/0021-9991(81)90145-5	journal	January 1981
Gas-phase synthesis of functional nanomaterials: Challenges to kinetics, diagnostics, and process development Schulz, C.; Dreier, T.; Fikri, M. Proceedings of the Combustion Institute, Vol. 37, Issue 1 https://doi.org/10.1016/j.proci.2018.06.231	journal	January 2019
Fluid-particle dynamics during combustion spray aerosol synthesis of ZrO2 Gröhn, Arto J.; Pratsinis, Sotiris E.; Wegner, Karsten Chemical Engineering Journal, Vol. 191 https://doi.org/10.1016/j.cej.2012.02.093	journal	May 2012
Liquid Jet Instability and Atomization in a Coaxial Gas Stream Lasheras, J. C.; Hopfinger, E. J. Annual Review of Fluid Mechanics, Vol. 32, Issue 1 https://doi.org/10.1146/annurev.fluid.32.1.275	journal	January 2000
Design of Nanomaterial Synthesis by Aerosol Processes Buesser, Beat; Pratsinis, Sotiris E. Annual Review of Chemical and Biomolecular Engineering, Vol. 3, Issue 1 https://doi.org/10.1146/annurev-chembioeng-062011-080930	journal	July 2012
Nanoparticle evolution in flame spray pyrolysis—Process design via experimental and computational analysis Meierhofer, Florian; Mädler, Lutz; Fritsching, Udo AIChE Journal, Vol. 66, Issue 2 https://doi.org/10.1002/aic.16885	journal	December 2019
Aerosol dynamics modeling using the method of moments Frenklach, Michael; Harris, Stephen J. Journal of Colloid and Interface Science, Vol. 118, Issue 1 https://doi.org/10.1016/0021-9797(87)90454-1	journal	July 1987
Nanoparticle Formation and Behavior in Turbulent Spray Flames Investigated by DNS Abdelsamie, Abouelmagd; Kruis, Frank Einar; Wiggers, Hartmut Flow, Turbulence and Combustion, Vol. 105, Issue 2 https://doi.org/10.1007/s10494-020-00144-y	journal	May 2020
Population balance modeling of flame synthesis of titania nanoparticles Tsantilis, S.; Kammler, H. K.; Pratsinis, S. E. Chemical Engineering Science, Vol. 57, Issue 12 https://doi.org/10.1016/S0009-2509(02)00107-0	journal	June 2002
Flame spray pyrolysis: An enabling technology for nanoparticles design and fabrication Teoh, Wey Yang; Amal, Rose; Mädler, Lutz Nanoscale, Vol. 2, Issue 8 https://doi.org/10.1039/c0nr00017e	journal	January 2010
Influence of angled dispersion gas on coaxial atomization, spray and flame formation in the context of spray-flame synthesis of nanoparticles Bieber, M.; Al-Khatib, M.; Fröde, F. Experiments in Fluids, Vol. 62, Issue 5 https://doi.org/10.1007/s00348-021-03196-6	journal	April 2021
Numerical investigation of DQMoM-IEM as a turbulent reaction closure Akroyd, Jethro; Smith, Alastair J.; McGlashan, Laurence R. Chemical Engineering Science, Vol. 65, Issue 6 https://doi.org/10.1016/j.ces.2009.11.010	journal	March 2010
A Novel Aerosol Combustion Process for the High Rate Formation of Nanoscale Oxide Particles Kilian, A.; Morse, T. F. Aerosol Science and Technology, Vol. 34, Issue 2 https://doi.org/10.1080/027868201300034880	journal	January 2001
Sintering Time for Silica Particle Growth Tsantilis, S.; Briesen, H.; Pratsinis, S. E. Aerosol Science and Technology, Vol. 34, Issue 3 https://doi.org/10.1080/02786820119149	journal	January 2001
Aerosol generation to simulate specific industrial fine particle effluents Carroz, J. W.; Odencrantz, F. K.; Finnegan, W. G. American Industrial Hygiene Association Journal, Vol. 41, Issue 2 https://doi.org/10.1080/15298668091424401	journal	February 1980
SpraySyn—A standardized burner configuration for nanoparticle synthesis in spray flames Schneider, F.; Suleiman, S.; Menser, J. Review of Scientific Instruments, Vol. 90, Issue 8 https://doi.org/10.1063/1.5090232	journal	August 2019
Numerical simulation of TiO 2 nanoparticle synthesis by flame spray pyrolysis Torabmostaedi, Hosein; Zhang, Tao Powder Technology, Vol. 329 https://doi.org/10.1016/j.powtec.2018.01.051	journal	April 2018
A detailed chemical kinetic model for high temperature ethanol oxidation Marinov, Nick M. International Journal of Chemical Kinetics, Vol. 31, Issue 3 https://doi.org/10.1002/(SICI)1097-4601(1999)31:3<183::AID-KIN3>3.0.CO;2-X	journal	January 1999
Direct Numerical Simulation of Turbulent Spray Combustion in the SpraySyn Burner: Impact of Injector Geometry Abdelsamie, Abouelmagd; Chi, Cheng; Nanjaiah, Monika Flow, Turbulence and Combustion, Vol. 106, Issue 2 https://doi.org/10.1007/s10494-020-00183-5	journal	June 2020