Structure-based coarse-graining in liquid slabs


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JOCHUM, Mara, Denis ANDRIENKO, Kurt KREMER, Christine PETER, 2012. Structure-based coarse-graining in liquid slabs. In: The Journal of Chemical Physics. 137(6), 064102. ISSN 0021-9606. eISSN 1089-7690

@article{Jochum2012-08-14Struc-28734, title={Structure-based coarse-graining in liquid slabs}, year={2012}, doi={10.1063/1.4742067}, 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} }

<rdf:RDF xmlns:rdf="" xmlns:bibo="" xmlns:dc="" xmlns:dcterms="" xmlns:xsd="" > <rdf:Description rdf:about=""> <dc:creator>Kremer, Kurt</dc:creator> <dc:creator>Andrienko, Denis</dc:creator> <dc:contributor>Peter, Christine</dc:contributor> <dcterms:rights rdf:resource=""/> <dc:creator>Peter, Christine</dc:creator> <dcterms:abstract xml:lang="eng">Structure-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.</dcterms:abstract> <dc:contributor>Andrienko, Denis</dc:contributor> <dc:creator>Jochum, Mara</dc:creator> <dcterms:available rdf:datatype="">2014-08-07T07:58:24Z</dcterms:available> <dc:contributor>Jochum, Mara</dc:contributor> <dcterms:bibliographicCitation>The journal of chemical physics ; 137 (2012), 6. - 064102</dcterms:bibliographicCitation> <dc:date rdf:datatype="">2014-08-07T07:58:24Z</dc:date> <dc:contributor>Kremer, Kurt</dc:contributor> <dc:language>eng</dc:language> <dc:rights>deposit-license</dc:rights> <dcterms:issued>2012-08-14</dcterms:issued> <dcterms:title>Structure-based coarse-graining in liquid slabs</dcterms:title> <bibo:uri rdf:resource=""/> </rdf:Description> </rdf:RDF>

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