Structure-based coarse-graining in liquid slabs

Jochum, Mara; Andrienko, Denis; Kremer, Kurt; Peter, Christine

Structure-based coarse-graining in liquid slabs

Dateien

Jochum_287344.pdfGröße: 652.42 KBDownloads: 93

Datum

2012

Autor:innen

Jochum, Mara

Andrienko, Denis

Kremer, Kurt

Peter, Christine

Open Access-Veröffentlichung

Open Access Green

Sammlungen

Chemie

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.

Fachgebiet (DDC)

540 Chemie

Zitieren

ISO 690

JOCHUM, 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}
}

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