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ZENODO
Article . 2018
License: CC BY
Data sources: ZENODO
The Journal of Chemical Physics
Article . 2018 . Peer-reviewed
Data sources: Crossref
https://dx.doi.org/10.48550/ar...
Article . 2017
License: arXiv Non-Exclusive Distribution
Data sources: Datacite
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Probing spatial locality in ionic liquids with the grand canonical adaptive resolution molecular dynamics technique

Authors: L. Delle Site; R. Klein; C. Krekeler; B. Shadrack Jabes;

Probing spatial locality in ionic liquids with the grand canonical adaptive resolution molecular dynamics technique

Abstract

We employ the Grand Canonical Adaptive Resolution Simulation (GC-AdResS) molecular dynamics technique to test the spatial locality of the 1-ethyl 3-methyl imidazolium chloride liquid. In GC-AdResS, atomistic details are kept only in an open sub-region of the system while the environment is treated at coarse-grained level; thus, if spatial quantities calculated in such a sub-region agree with the equivalent quantities calculated in a full atomistic simulation, then the atomistic degrees of freedom outside the sub-region play a negligible role. The size of the sub-region fixes the degree of spatial locality of a certain quantity. We show that even for sub-regions whose radius corresponds to the size of a few molecules, spatial properties are reasonably reproduced thus suggesting a higher degree of spatial locality, a hypothesis put forward also by other researchers and that seems to play an important role for the characterization of fundamental properties of a large class of ionic liquids.

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Keywords

Chemical Physics (physics.chem-ph), Ionic liquids, Molecular dynamics, Chemical compounds, Classical statistical mechanics, Probability theory, Physics - Chemical Physics, FOS: Physical sciences

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selected citations
These citations are derived from selected sources.
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!
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