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dc.contributor.author
Marcolli, Claudia
dc.contributor.author
Peter, Thomas
dc.date.accessioned
2019-09-06T10:28:30Z
dc.date.available
2017-06-09T10:12:19Z
dc.date.available
2018-09-21T12:54:13Z
dc.date.available
2019-09-06T10:28:30Z
dc.date.issued
2005
dc.identifier.issn
1680-7375
dc.identifier.issn
1680-7367
dc.identifier.other
10.5194/acp-5-1545-2005
en_US
dc.identifier.uri
http://hdl.handle.net/20.500.11850/32446
dc.identifier.doi
10.3929/ethz-b-000032446
dc.description.abstract
Water activities of a series of polyol/water systems were measured with an AquaLab dew point water activity meter at 298K. The investigated polyols with carbon numbers from n=2-7 are all in liquid state at room temperature and miscible at any molar ratio with water. In aqueous solutions with the same molar concentration, the diols with lower molecular weight lead to lower water activities than those with higher molecular weights. For diols with four or more carbon atoms, the hydrophilicity shows considerable differences between isomers: The 1,2-isomers - consisting of a hydrophilic and a hydrophobic part - bind less strongly to water than isomers with a more balanced distribution of the hydroxyl groups. The experimental water activities were compared with the predictions of the group contribution method UNIFAC: the model predictions overestimate the water activity of water/polyol systems of substances with two or more hydroxyl groups and can not describe the decreased binding to water of isomers with hydrophobic tails. To account for the differences between isomers, a modified UNIFAC parameterization was developed, that allows to discriminate between three types of alkyl groups depending on their position in the molecule. These new group interaction parameters were calculated using water activities of alcohol/water mixtures. This leads to a distinctly improved agreement of model predictions with experimental results while largely keeping the simplicity of the functional group approach.
en_US
dc.format
application/pdf
en_US
dc.language.iso
en
en_US
dc.publisher
Copernicus Publications
en_US
dc.rights.uri
http://creativecommons.org/licenses/by-nc-sa/2.5/
dc.title
Water activity in polyol/water systems: new UNIFAC parameterization
en_US
dc.type
Journal Article
dc.rights.license
Creative Commons Attribution-NonCommercial-ShareAlike 2.5 Generic
dc.date.published
2005-06-17
ethz.journal.title
Atmospheric Chemistry and Physics
ethz.journal.volume
5
en_US
ethz.journal.issue
6
en_US
ethz.journal.abbreviated
Atmos. chem. phys.
ethz.pages.start
1545
en_US
ethz.pages.end
1555
en_US
ethz.version.deposit
publishedVersion
en_US
ethz.identifier.wos
ethz.identifier.nebis
004294181
ethz.publication.place
Munich
en_US
ethz.publication.status
published
en_US
ethz.leitzahl
ETH Zürich::00002 - ETH Zürich::00012 - Lehre und Forschung::00007 - Departemente::02350 - Dep. Umweltsystemwissenschaften / Dep. of Environmental Systems Science::02717 - Institut für Atmosphäre und Klima / Inst. Atmospheric and Climate Science::03517 - Peter, Thomas / Peter, Thomas
en_US
ethz.leitzahl.certified
ETH Zürich::00002 - ETH Zürich::00012 - Lehre und Forschung::00007 - Departemente::02350 - Dep. Umweltsystemwissenschaften / Dep. of Environmental Systems Science::02717 - Institut für Atmosphäre und Klima / Inst. Atmospheric and Climate Science::03517 - Peter, Thomas / Peter, Thomas
ethz.date.deposited
2017-06-09T10:12:28Z
ethz.source
ECIT
ethz.identifier.importid
imp59364dd53ab8f68620
ethz.ecitpid
pub:53006
ethz.eth
yes
en_US
ethz.availability
Open access
en_US
ethz.rosetta.installDate
2017-07-15T08:11:02Z
ethz.rosetta.lastUpdated
2019-09-06T10:28:43Z
ethz.rosetta.versionExported
true
ethz.COinS
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