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Computation 2018, 6(1), 23; https://doi.org/10.3390/computation6010023

Ionic Liquids Treated within the Grand Canonical Adaptive Resolution Molecular Dynamics Technique

Institute for Mathematics, Freie Universitat Berlin, D-14195 Berlin, Germany
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Received: 19 January 2018 / Revised: 6 February 2018 / Accepted: 23 February 2018 / Published: 28 February 2018
(This article belongs to the Special Issue Computation in Molecular Modeling)
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Abstract

We use the Grand Canonical Adaptive Resolution Molecular Dynamics Technique (GC-AdResS) to examine the essential degrees of freedom necessary for reproducing the structural properties of the imidazolium class of ionic liquids. In this technique, the atomistic details are treated as an open sub-region of the system while the surrounding environment is modelled as a generic coarse-grained model. We systematically characterize the spatial quantities such as intramolecular, intermolecular radial distribution functions, other structural and orientational properties of ILs. The spatial quantities computed in an open sub-region of the system are in excellent agreement with the equivalent quantities calculated in a full atomistic simulation, suggesting that the atomistic degrees of freedom outside the sub-region are negligible. The size of the sub-region considered in this study is 2 nm, which is essentially the size of a few ions. Insight from the study suggests that a higher degree of spatial locality seems to play a crucial role in characterizing the properties of imidazolium based ionic liquids. View Full-Text
Keywords: GC-AdResS; imidazolium based ionic liquids; multiscale molecular dynamics GC-AdResS; imidazolium based ionic liquids; multiscale molecular dynamics
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This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. (CC BY 4.0).
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Shadrack Jabes, B.; Krekeler, C. Ionic Liquids Treated within the Grand Canonical Adaptive Resolution Molecular Dynamics Technique. Computation 2018, 6, 23.

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