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dc.contributor.author
Ahn, Byeongho
dc.contributor.author
Bosetti, Luca
dc.contributor.author
Mazzotti, Marco
dc.date.accessioned
2022-02-10T12:31:24Z
dc.date.available
2021-12-09T09:19:05Z
dc.date.available
2021-12-09T09:32:11Z
dc.date.available
2022-02-10T12:31:24Z
dc.date.issued
2022-01-05
dc.identifier.issn
1528-7483
dc.identifier.issn
1528-7505
dc.identifier.other
10.1021/acs.cgd.1c01193
en_US
dc.identifier.uri
http://hdl.handle.net/20.500.11850/519719
dc.identifier.doi
10.3929/ethz-b-000519719
dc.description.abstract
The effect of molecular cluster formation on the estimation of kinetic parameters for primary nucleation and growth in different systems has been studied using computationally generated data and three sets of experimental data in the literature. It is shown that the formation of molecular clusters decreases the concentration of monomers and hence the thermodynamic driving force for crystallization, which consequently affects the crystallization kinetics. For a system exhibiting a strong tendency to form molecular clusters, accounting for cluster formation in a kinetic model is critical to interpret kinetic data accurately, for instance, to estimate the specific surface energy γ from a set of primary nucleation rates. On the contrary, for a system with negligible cluster formation, a consideration of cluster formation does not affect parameter estimation outcomes. Moreover, it is demonstrated that using a growth kinetic model that accounts for cluster formation allows the estimation of γ from typical growth kinetic data (i.e., de-supersaturation profiles of seeded batch crystallization), which is a novel method of estimating γ developed in this work. The applicability of the novel method to different systems is proven by showing that the estimated values of γ are closely comparable to the actual values used for generating the kinetic data or the corresponding estimates reported in the literature.
en_US
dc.format
application/pdf
en_US
dc.language.iso
en
en_US
dc.publisher
American Chemical Society
en_US
dc.rights.uri
http://creativecommons.org/licenses/by-nc-nd/4.0/
dc.title
Accounting for the Presence of Molecular Clusters in Modeling and Interpreting Nucleation and Growth
en_US
dc.type
Journal Article
dc.rights.license
Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International
dc.date.published
2021-12-07
ethz.journal.title
Crystal Growth & Design
ethz.journal.volume
22
en_US
ethz.journal.issue
1
en_US
ethz.journal.abbreviated
Cryst. Growth Des.
ethz.pages.start
661
en_US
ethz.pages.end
672
en_US
ethz.size
12 p.
en_US
ethz.version.deposit
publishedVersion
en_US
ethz.grant
Studying Secondary Nucleation for the Intensification of Continuous Crystallization
en_US
ethz.identifier.wos
ethz.identifier.scopus
ethz.publication.place
Washington, DC
en_US
ethz.publication.status
published
en_US
ethz.leitzahl
ETH Zürich::00002 - ETH Zürich::00012 - Lehre und Forschung::00007 - Departemente::02130 - Dep. Maschinenbau und Verfahrenstechnik / Dep. of Mechanical and Process Eng.::02668 - Inst. f. Energie- und Verfahrenstechnik / Inst. Energy and Process Engineering::03484 - Mazzotti, Marco / Mazzotti, Marco
en_US
ethz.leitzahl.certified
ETH Zürich::00002 - ETH Zürich::00012 - Lehre und Forschung::00007 - Departemente::02130 - Dep. Maschinenbau und Verfahrenstechnik / Dep. of Mechanical and Process Eng.::02668 - Inst. f. Energie- und Verfahrenstechnik / Inst. Energy and Process Engineering::03484 - Mazzotti, Marco / Mazzotti, Marco
en_US
ethz.grant.agreementno
788607
ethz.grant.agreementno
788607
ethz.grant.fundername
EC
ethz.grant.fundername
EC
ethz.grant.funderDoi
10.13039/501100000780
ethz.grant.funderDoi
10.13039/501100000780
ethz.grant.program
H2020
ethz.grant.program
H2020
ethz.date.deposited
2021-12-09T09:19:10Z
ethz.source
FORM
ethz.eth
yes
en_US
ethz.availability
Open access
en_US
ethz.rosetta.installDate
2022-02-10T12:31:31Z
ethz.rosetta.lastUpdated
2023-02-07T00:12:29Z
ethz.rosetta.versionExported
true
ethz.COinS
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