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dc.contributor.author
Schnell, Sondre K.
dc.contributor.author
Liu, Xin
dc.contributor.author
Simon, Jean-Marc
dc.contributor.author
Bardow, André
dc.contributor.author
Bedeaux, Dick
dc.contributor.author
Vlugt, Thijs J.H.
dc.contributor.author
Kjelstrup, Signe
dc.date.accessioned
2020-07-22T09:34:35Z
dc.date.available
2020-07-20T12:30:49Z
dc.date.available
2020-07-22T09:34:35Z
dc.date.issued
2011-09-22
dc.identifier.issn
1520-6106
dc.identifier.issn
1520-5207
dc.identifier.issn
1089-5647
dc.identifier.other
10.1021/jp204347p
en_US
dc.identifier.uri
http://hdl.handle.net/20.500.11850/427468
dc.description.abstract
We show how density and energy fluctuations of small nonperiodic systems embedded in a reservoir can be used to determine macroscopic thermodynamic properties like the enthalpy density and the thermodynamic correction factor. For mixtures, the same formalism leads to a very convenient method to obtain so-called total correlation function integrals, also often referred to as Kirkwood–Buff integrals. Using finite size scaling, the properties obtained for small systems can be extrapolated to the macroscopic system limit provided that the system is sufficiently far from the critical point. As derived in our previous work ( Chem. Phys. Lett. 2011, 504, 199−201), the finite size scaling is significant and depends on 1/L, where L is the length of the small system in one dimension. By considering a reservoir with an ensemble of embedded small systems, we can use the scaling arising from surface effects to determine properties for macroscopic systems by extrapolation. We demonstrate this method for the WCA and LJ fluids, as well a for a heterogeneous system, i.e., argon adsorbed in silicalite-1 zeolite.
en_US
dc.language.iso
en
en_US
dc.publisher
American Chemical Society
en_US
dc.title
Calculating Thermodynamic Properties from Fluctuations at Small Scales
en_US
dc.type
Journal Article
dc.date.published
2011-08-26
ethz.journal.title
The Journal of Physical Chemistry B
ethz.journal.volume
115
en_US
ethz.journal.issue
37
en_US
ethz.journal.abbreviated
J. Phys. Chem. B
ethz.pages.start
10911
en_US
ethz.pages.end
10918
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
2020-07-20T12:30:58Z
ethz.source
BATCH
ethz.eth
no
en_US
ethz.availability
Metadata only
en_US
ethz.rosetta.installDate
2020-07-22T09:34:47Z
ethz.rosetta.lastUpdated
2022-03-29T02:41:39Z
ethz.rosetta.versionExported
true
ethz.COinS
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