Structure-based coarse-graining in liquid slabs

Kurzanzeige
dc.contributor.authorJochum, Maradeu
dc.contributor.authorAndrienko, Denisdeu
dc.contributor.authorKremer, Kurtdeu
dc.contributor.authorPeter, Christine
dc.date.accessioned2014-08-07T07:58:24Zdeu
dc.date.available2014-08-07T07:58:24Zdeu
dc.date.issued2012-08-14
dc.description.abstractStructure-based coarse-graining relies on matching the pair correlation functions of a reference (atomistic) and a coarse-grained system. As such, it is designed for systems with uniform density distributions. Here, we demonstrate how it can be generalized for inhomogeneous systems by coarse-graining slabs of liquid water and methanol in vacuum, as well as a single benzene molecule at the water-vacuum interface. Our conclusion is that coarse-graining performed in inhomogeneous systems improves thermodynamic properties and the structure of interfaces without significant alterations to the local structure of the bulk liquid.eng
dc.description.versionpublished
dc.identifier.citationThe journal of chemical physics ; 137 (2012), 6. - 064102deu
dc.identifier.doi10.1063/1.4742067deu
dc.identifier.pmid22897250
dc.identifier.ppn177255670X
dc.identifier.urihttp://kops.uni-konstanz.de/handle/123456789/28734
dc.language.isoengdeu
dc.legacy.dateIssued2014-08-07deu
dc.rightsterms-of-usedeu
dc.rights.urihttps://rightsstatements.org/page/InC/1.0/deu
dc.subject.ddc540deu
dc.titleStructure-based coarse-graining in liquid slabseng
dc.typeJOURNAL_ARTICLEdeu
dspace.entity.typePublication
kops.citation.bibtex
@article{Jochum2012-08-14Struc-28734,
  year={2012},
  doi={10.1063/1.4742067},
  title={Structure-based coarse-graining in liquid slabs},
  number={6},
  volume={137},
  issn={0021-9606},
  journal={The Journal of Chemical Physics},
  author={Jochum, Mara and Andrienko, Denis and Kremer, Kurt and Peter, Christine},
  note={Article Number: 064102}
}
kops.citation.iso690JOCHUM, Mara, Denis ANDRIENKO, Kurt KREMER, Christine PETER, 2012. Structure-based coarse-graining in liquid slabs. In: The Journal of Chemical Physics. 2012, 137(6), 064102. ISSN 0021-9606. eISSN 1089-7690. Available under: doi: 10.1063/1.4742067deu
kops.citation.iso690JOCHUM, Mara, Denis ANDRIENKO, Kurt KREMER, Christine PETER, 2012. Structure-based coarse-graining in liquid slabs. In: The Journal of Chemical Physics. 2012, 137(6), 064102. ISSN 0021-9606. eISSN 1089-7690. Available under: doi: 10.1063/1.4742067eng
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kops.sourcefieldThe Journal of Chemical Physics. 2012, <b>137</b>(6), 064102. ISSN 0021-9606. eISSN 1089-7690. Available under: doi: 10.1063/1.4742067deu
kops.sourcefield.plainThe Journal of Chemical Physics. 2012, 137(6), 064102. ISSN 0021-9606. eISSN 1089-7690. Available under: doi: 10.1063/1.4742067deu
kops.sourcefield.plainThe Journal of Chemical Physics. 2012, 137(6), 064102. ISSN 0021-9606. eISSN 1089-7690. Available under: doi: 10.1063/1.4742067eng
kops.submitter.emailoleg.kozlov@uni-konstanz.dedeu
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source.periodicalTitleThe Journal of Chemical Physics

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