Structure-based coarse-graining in liquid slabs

Cite This

Files in this item

Files Size Format View

There are no files associated with this item.

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. Available under: doi: 10.1063/1.4742067

@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:dcterms="" xmlns:dc="" xmlns:rdf="" xmlns:bibo="" xmlns:dspace="" xmlns:foaf="" xmlns:void="" xmlns:xsd="" > <rdf:Description rdf:about=""> <dc:creator>Kremer, Kurt</dc:creator> <dspace:isPartOfCollection rdf:resource=""/> <dc:creator>Andrienko, Denis</dc:creator> <dc:contributor>Peter, Christine</dc:contributor> <dc:rights>terms-of-use</dc:rights> <dc:creator>Peter, Christine</dc:creator> <foaf:homepage rdf:resource="http://localhost:8080/jspui"/> <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> <dcterms:isPartOf rdf:resource=""/> <dc:creator>Jochum, Mara</dc:creator> <void:sparqlEndpoint rdf:resource="http://localhost/fuseki/dspace/sparql"/> <dcterms:available rdf:datatype="">2014-08-07T07:58:24Z</dcterms:available> <dc:contributor>Jochum, Mara</dc:contributor> <dc:date rdf:datatype="">2014-08-07T07:58:24Z</dc:date> <dcterms:bibliographicCitation>The journal of chemical physics ; 137 (2012), 6. - 064102</dcterms:bibliographicCitation> <dc:contributor>Kremer, Kurt</dc:contributor> <dc:language>eng</dc:language> <dcterms:rights rdf:resource=""/> <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>

This item appears in the following Collection(s)

Search KOPS


My Account