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"
    }, 
    {
      "family": "B. Shadrack Jabes"
    }
  ], 
  "page": "193804", 
  "volume": "148", 
  "type": "article-journal", 
  "id": "1163670"
}
123
55
views
downloads
Views 123
Downloads 55
Data volume 46.3 MB
Unique views 117
Unique downloads 54

Share

Cite as