Journal article Open Access

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

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

### Citation Style Language JSON Export

{
"DOI": "10.1063/1.5009066",
"container_title": "The Journal of Chemical Physics",
"title": "Probing spatial locality in ionic liquids with the grand canonical adaptive resolution molecular dynamics technique",
"issued": {
"date-parts": [
[
2018,
1,
25
]
]
},
"abstract": "<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>",
"author": [
{
"family": "L. Delle Site"
},
{
"family": "R. Klein"
},
{
"family": "C. Krekeler"
},
{
}
],
"page": "193804",
"volume": "148",
"type": "article-journal",
"id": "1163670"
}
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