Structure-based coarse-graining in liquid slabs

Lade...
Vorschaubild
Dateien
Jochum_287344.pdf
Jochum_287344.pdfGröße: 652.42 KBDownloads: 83
Datum
2012
Autor:innen
Jochum, Mara
Andrienko, Denis
Kremer, Kurt
Herausgeber:innen
Kontakt
ISSN der Zeitschrift
Electronic ISSN
ISBN
Bibliografische Daten
Verlag
Schriftenreihe
Auflagebezeichnung
DOI (zitierfähiger Link)
ArXiv-ID
Internationale Patentnummer
Angaben zur Forschungsförderung
Projekt
Open Access-Veröffentlichung
Open Access Green
Core Facility der Universität Konstanz
Gesperrt bis
Titel in einer weiteren Sprache
Forschungsvorhaben
Organisationseinheiten
Zeitschriftenheft
Publikationstyp
Zeitschriftenartikel
Publikationsstatus
Published
Erschienen in
The Journal of Chemical Physics. 2012, 137(6), 064102. ISSN 0021-9606. eISSN 1089-7690. Available under: doi: 10.1063/1.4742067
Zusammenfassung

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.

Zusammenfassung in einer weiteren Sprache
Fachgebiet (DDC)
540 Chemie
Schlagwörter
Konferenz
Rezension
undefined / . - undefined, undefined
Zitieren
ISO 690JOCHUM, 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: 10.1063/1.4742067
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}
}
RDF
<rdf:RDF
    xmlns:dcterms="http://purl.org/dc/terms/"
    xmlns:dc="http://purl.org/dc/elements/1.1/"
    xmlns:rdf="http://www.w3.org/1999/02/22-rdf-syntax-ns#"
    xmlns:bibo="http://purl.org/ontology/bibo/"
    xmlns:dspace="http://digital-repositories.org/ontologies/dspace/0.1.0#"
    xmlns:foaf="http://xmlns.com/foaf/0.1/"
    xmlns:void="http://rdfs.org/ns/void#"
    xmlns:xsd="http://www.w3.org/2001/XMLSchema#" > 
  <rdf:Description rdf:about="https://kops.uni-konstanz.de/server/rdf/resource/123456789/28734">
    <foaf:homepage rdf:resource="http://localhost:8080/"/>
    <dspace:isPartOfCollection rdf:resource="https://kops.uni-konstanz.de/server/rdf/resource/123456789/29"/>
    <dcterms:issued>2012-08-14</dcterms:issued>
    <bibo:uri rdf:resource="http://kops.uni-konstanz.de/handle/123456789/28734"/>
    <void:sparqlEndpoint rdf:resource="http://localhost/fuseki/dspace/sparql"/>
    <dc:rights>terms-of-use</dc:rights>
    <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>
    <dcterms:hasPart rdf:resource="https://kops.uni-konstanz.de/bitstream/123456789/28734/2/Jochum_287344.pdf"/>
    <dc:contributor>Jochum, Mara</dc:contributor>
    <dc:creator>Jochum, Mara</dc:creator>
    <dcterms:title>Structure-based coarse-graining in liquid slabs</dcterms:title>
    <dc:contributor>Peter, Christine</dc:contributor>
    <dc:creator>Kremer, Kurt</dc:creator>
    <dcterms:available rdf:datatype="http://www.w3.org/2001/XMLSchema#dateTime">2014-08-07T07:58:24Z</dcterms:available>
    <dcterms:rights rdf:resource="https://rightsstatements.org/page/InC/1.0/"/>
    <dc:contributor>Kremer, Kurt</dc:contributor>
    <dc:contributor>Andrienko, Denis</dc:contributor>
    <dc:creator>Peter, Christine</dc:creator>
    <dspace:hasBitstream rdf:resource="https://kops.uni-konstanz.de/bitstream/123456789/28734/2/Jochum_287344.pdf"/>
    <dc:date rdf:datatype="http://www.w3.org/2001/XMLSchema#dateTime">2014-08-07T07:58:24Z</dc:date>
    <dcterms:bibliographicCitation>The journal of chemical physics ; 137 (2012), 6. - 064102</dcterms:bibliographicCitation>
    <dc:creator>Andrienko, Denis</dc:creator>
    <dcterms:isPartOf rdf:resource="https://kops.uni-konstanz.de/server/rdf/resource/123456789/29"/>
    <dc:language>eng</dc:language>
  </rdf:Description>
</rdf:RDF>
Interner Vermerk
xmlui.Submission.submit.DescribeStep.inputForms.label.kops_note_fromSubmitter
Kontakt
URL der Originalveröffentl.
Prüfdatum der URL
Prüfungsdatum der Dissertation
Finanzierungsart
Kommentar zur Publikation
Allianzlizenz
Corresponding Authors der Uni Konstanz vorhanden
Internationale Co-Autor:innen
Universitätsbibliographie
Nein
Begutachtet
Diese Publikation teilen