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Issue 6, 2017
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Towards open boundary molecular dynamics simulation of ionic liquids

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Abstract

We extend the use of the adaptive resolution (AdResS) method 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 technically satisfactory results pave the way for the multiscale analysis of ionic liquids and truly open boundary molecular simulations.

Graphical abstract: Towards open boundary molecular dynamics simulation of ionic liquids

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Publication details

The article was received on 01 Nov 2016, accepted on 06 Jan 2017 and first published on 06 Jan 2017


Article type: Paper
DOI: 10.1039/C6CP07489H
Phys. Chem. Chem. Phys., 2017,19, 4701-4709

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    Towards open boundary molecular dynamics simulation of ionic liquids

    C. Krekeler and L. Delle Site, Phys. Chem. Chem. Phys., 2017, 19, 4701
    DOI: 10.1039/C6CP07489H

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