Publikation: Structure-based coarse-graining in liquid slabs
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2012
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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.
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540 Chemie
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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. 2012, 137(6), 064102. ISSN 0021-9606. eISSN 1089-7690. Available under: doi: 10.1063/1.4742067BibTex
@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},
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