Multiscale Modeling of TiO2 Nanoparticle Production in Flame Reactors: Effect of Chemical Mechanism

dc.contributor.author Mehta, Maulik
dc.contributor.author Sung, Yonduck
dc.contributor.author Fox, Rodney
dc.contributor.author Raman, Venkatramanan
dc.contributor.author Fox, Rodney
dc.contributor.department Chemical and Biological Engineering
dc.date 2018-02-14T01:11:51.000
dc.date.accessioned 2020-06-30T01:07:45Z
dc.date.available 2020-06-30T01:07:45Z
dc.date.copyright Fri Jan 01 00:00:00 UTC 2010
dc.date.embargo 2014-05-13
dc.date.issued 2010-01-01
dc.description.abstract <p>For titanium dioxide (TiO<sub>2</sub>) nanoparticles manufactured in flame reactors, the precursor is injected into a pre-existing flame, exposing it to a high-temperature gas phase, leading to nucleation and particle growth. Predictive modeling of this chemical process requires simultaneous development of detailed chemical mechanisms describing gas-phase combustion and particle evolution, as well as advanced computational tools for describing the turbulent flow field and its interactions with the chemical processes. Here, a multiscale computational tool for flame-based TiO<sub>2</sub> nanoparticle synthesis is developed and a flamelet model representing detailed chemistry for particle nucleation is proposed. The effect of different chemical mechanisms (i.e., one-step, detailed, flamelet) on the prediction of nanoparticle nucleation is investigated using a plug-flow reactor and a partially stirred tank reactor to model the flow field. These simulations demonstrate that particle nucleation occurs much later in the flame with detailed titanium oxidation chemistry, compared to one-step chemistry. Finally, a large-eddy simulation tool is developed to study the effect of precursor injection configuration on nanoparticle formation in turbulent flames.</p>
dc.description.comments <p>This article is from <em>Industrial & Engineering Chemistry Research</em> 49 (2010): 10663-10673, doi: <a href="http://dx.doi.org/10.1021/ie100560h">10.1021/ie100560h</a>. Posted with permission.</p>
dc.format.mimetype application/pdf
dc.identifier archive/lib.dr.iastate.edu/cbe_pubs/117/
dc.identifier.articleid 1115
dc.identifier.contextkey 5574016
dc.identifier.s3bucket isulib-bepress-aws-west
dc.identifier.submissionpath cbe_pubs/117
dc.identifier.uri https://dr.lib.iastate.edu/handle/20.500.12876/13204
dc.language.iso en
dc.source.bitstream archive/lib.dr.iastate.edu/cbe_pubs/117/2010_FoxRO_MultiscaleModelingOf.pdf|||Fri Jan 14 18:55:56 UTC 2022
dc.source.uri 10.1021/ie100560h
dc.subject.disciplines Aerospace Engineering
dc.subject.disciplines Biological Engineering
dc.subject.disciplines Chemical Engineering
dc.title Multiscale Modeling of TiO2 Nanoparticle Production in Flame Reactors: Effect of Chemical Mechanism
dc.type article
dc.type.genre article
dspace.entity.type Publication
relation.isAuthorOfPublication 75da3185-b167-47f1-977f-b54aa85bd649
relation.isOrgUnitOfPublication 86545861-382c-4c15-8c52-eb8e9afe6b75
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