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Article . 2017
License: CC BY
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https://doi.org/10.1039/C6CP07...
Other literature type . Article . 2017 . Peer-reviewed
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Towards open boundary molecular dynamics simulation of ionic liquids

Authors: Christian Krekeler; Luigi Delle Site;

Towards open boundary molecular dynamics simulation of ionic liquids

Abstract

We extend the use of the adaptive resolution method (AdResS) in its Grand Canonical-like version (GC-AdResS) to the molecular dynamics simulation of 1,3-dimethylimidazolium chloride. We show that the partitioning of the total system in a subsystem of interest with atomistic details and a reservoir of coarse-grained particles leads to satisfactory results. The challenging aspect of this study, compared to previous AdResS simulations, is the presence of charged particles and the necessity of addressing the question about the minimal physical input needed to model the coarse-grained particles in the reservoir. We propose two different approaches and show that in both cases they are sufficient to capture the decisive physical characteristics that allow a valid system-reservoir coupling. The technical satisfactory result paves the way for multiscale analysis of ionic liquids and for truly open boundary molecular simulations.

Comment: published on: Phys. Chem. Chem. Phys., 2017,19, 4701-4709

Subjects by Vocabulary

Microsoft Academic Graph classification: Physics Coupling Boundary (topology) Charged particle Molecular dynamics chemistry.chemical_compound chemistry Chemical physics Adaptive resolution Ionic liquid

Keywords

General Physics and Astronomy, Physics - Chemical Physics, Physical and Theoretical Chemistry

35 references, page 1 of 4

[1] H.Weingartner, Ang.Chemie.Int.Ed. 47, 654 (2008)

[2] F.Dommert, K.Wendler, R.Berger, L.Delle Site and C.Holm, ChemPhysChem 13, 1625 (2012)

[3] C. Krekeler, F. Dommert, J. Schmidt, Y. Y. Zhao, C. Holm, R. Berger and L. Delle Site, Phys.Chem.Chem.Phys. 12, 1817 (2010)

[4] K.Wendler, S.Zahn, F.Dommert, R.Berger, C.Holm, B.Kirchner and L.Delle Site, J.Chem.Th.Comp. 7, 3040 (2011)

[5] K.Wendler, F.Dommert, Y.Y.Zhao, R.Berger, C.Holm and L.Delle Site, Faraday Discussions 154, 111 (2012)

[6] M.Praprotnik, L.Delle Site, and K.Kremer, J.Chem.Phys. 123, 224106 (2005)

[7] M.Praprotnik, L.Delle Site, and K.Kremer, Annu.Rev.Phys.Chem. 59, 545 (2008)

[8] H.Wang, C.Schutte and L.Delle Site, J.Chem.Th.Comp. 8, 2878 (2012)

[9] H.Wang, C.Hartmann, C.Schutte and L.Delle Site, Phys.Rev.X, 3, 011018 (2013)

[10] A. Agarwal, J. Zhu, H. Wang and L. Delle Site, New Jour.Phys., 17, 083042

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citations
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
views
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