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


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{
  "description": "<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>", 
  "license": "https://creativecommons.org/licenses/by/4.0/legalcode", 
  "creator": [
    {
      "affiliation": "Institute for Mathematics, Freie Universitat Berlin, Germany", 
      "@id": "https://orcid.org/0000-0001-8115-8261", 
      "@type": "Person", 
      "name": "L. Delle Site"
    }, 
    {
      "affiliation": "Institute for Mathematics, Freie Universitat Berlin, Germany", 
      "@id": "https://orcid.org/0000-0001-8032-3851", 
      "@type": "Person", 
      "name": "R. Klein"
    }, 
    {
      "affiliation": "Institute for Mathematics, Freie Universitat Berlin, Germany", 
      "@type": "Person", 
      "name": "C. Krekeler"
    }, 
    {
      "affiliation": "Institute for Mathematics, Freie Universitat Berlin, Germany", 
      "@type": "Person", 
      "name": "B. Shadrack Jabes"
    }
  ], 
  "headline": "Probing spatial locality in ionic liquids with the grand canonical adaptive resolution molecular dynamics technique", 
  "image": "https://zenodo.org/static/img/logos/zenodo-gradient-round.svg", 
  "datePublished": "2018-01-25", 
  "url": "https://zenodo.org/record/1163670", 
  "keywords": [
    "Ionic liquids, Molecular dynamics, Chemical compounds, Classical statistical mechanics, Probability theory"
  ], 
  "@context": "https://schema.org/", 
  "identifier": "https://doi.org/10.1063/1.5009066", 
  "@id": "https://doi.org/10.1063/1.5009066", 
  "@type": "ScholarlyArticle", 
  "name": "Probing spatial locality in ionic liquids with the grand canonical adaptive resolution molecular dynamics technique"
}
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