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dc.contributor.author
Liu, Xin
dc.contributor.author
Bardow, André
dc.contributor.author
Vlugt, Thijs J.H.
dc.date.accessioned
2020-07-22T10:02:15Z
dc.date.available
2020-07-20T12:31:13Z
dc.date.available
2020-07-22T10:02:15Z
dc.date.issued
2011-04-20
dc.identifier.issn
1520-5045
dc.identifier.issn
0888-5885
dc.identifier.other
10.1021/ie102515w
en_US
dc.identifier.uri
http://hdl.handle.net/20.500.11850/427470
dc.description.abstract
Diffusion plays an important role in (bio)chemical processes. It is usually difficult to obtain Maxwell−Stefan diffusivities from experiments as well as molecular simulation. Therefore, predictive models based on easily measurable quantities are highly desired. The Vignes equation is commonly used to describe the concentration dependence of Maxwell−Stefan diffusivities. In mixtures containing at least three components, the generalized Vignes equation requires the value of the quantity Đijxk→1, which describes the friction between components i and j when both are infinitely diluted in component k. Over the past decades, several empirical models were proposed for estimating Đijxk→1, and all of these are lacking a sound theoretical basis. In this study, we show that Đijxk→1 actually exists (i.e., its value does not depend on the molar ratio xi/xj), and we derive an analytical expression for Đijxk→1 that is based on the linear response theory and the Onsager relations. We find that Đijxk→1 can be expressed in terms of binary and pure-component self-diffusivities and integrals over velocity cross-correlation functions. By neglecting the latter terms, we obtain a convenient predictive model for Đijxk→1. Molecular dynamics simulations are used to validate the assumptions made in this model. The following test systems are considered: a ternary system consisting of particles interacting using Weeks−Chandler−Andersen (WCA) interactions and the ternary systems n-hexane−cyclohexane−toluene and ethanol−methanol−water. Our results show that (1) for the WCA system, as well as the n-hexane−cyclohexane−toluene system, neglecting the integrals over velocity cross-correlation functions results in accurate predictions for Đijxk→1; (2) for the WCA system, our model prediction is superior, compared to the existing models for Đijxk→1; (3) in the ethanol−methanol−water system, the integrals over velocity cross-correlation functions cannot be neglected, because of the presence of hydrogen bonds (models for predicting Đijxk→1 in this system will require detailed information on the collective motion of molecules); and (4) our model may provide an explanation why the Maxwell−Stefan diffusivity describing the friction between adsorbed components in a porous material is usually very large.
en_US
dc.language.iso
en
en_US
dc.publisher
American Chemical Society
en_US
dc.title
Multicomponent Maxwell-Stefan Diffusivities at Infinite Dilution
en_US
dc.type
Journal Article
dc.date.published
2011-03-15
ethz.journal.title
Industrial & Engineering Chemistry Research
ethz.journal.volume
50
en_US
ethz.journal.issue
8
en_US
ethz.journal.abbreviated
Ind. Eng. Chem. Res.
ethz.pages.start
4776
en_US
ethz.pages.end
4782
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::09696 - Bardow, André / Bardow, André
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::09696 - Bardow, André / Bardow, André
en_US
ethz.date.deposited
2020-07-20T12:31:21Z
ethz.source
BATCH
ethz.eth
no
en_US
ethz.availability
Metadata only
en_US
ethz.rosetta.installDate
2020-07-22T10:02:25Z
ethz.rosetta.lastUpdated
2022-03-29T02:41:46Z
ethz.rosetta.versionExported
true
ethz.COinS
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