L. Delle Site
R. Klein
C. Krekeler
B. Shadrack Jabes
2018-01-25
<p>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.</p>
https://doi.org/10.1063/1.5009066
oai:zenodo.org:1163670
Zenodo
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info:eu-repo/semantics/openAccess
Creative Commons Attribution 4.0 International
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The Journal of Chemical Physics, 148, 193804, (2018-01-25)
Ionic liquids, Molecular dynamics, Chemical compounds, Classical statistical mechanics, Probability theory
Probing spatial locality in ionic liquids with the grand canonical adaptive resolution molecular dynamics technique
info:eu-repo/semantics/article