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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  <dc:creator>L. Delle Site</dc:creator>
  <dc:creator>R. Klein</dc:creator>
  <dc:creator>C. Krekeler</dc:creator>
  <dc:creator>B. Shadrack Jabes</dc:creator>
  <dc:date>2018-01-25</dc:date>
  <dc:description>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.</dc:description>
  <dc:identifier>https://zenodo.org/record/1163670</dc:identifier>
  <dc:identifier>10.1063/1.5009066</dc:identifier>
  <dc:identifier>oai:zenodo.org:1163670</dc:identifier>
  <dc:relation>info:eu-repo/grantAgreement/EC/H2020/676531/</dc:relation>
  <dc:relation>url:https://zenodo.org/communities/e-cam</dc:relation>
  <dc:rights>info:eu-repo/semantics/openAccess</dc:rights>
  <dc:rights>https://creativecommons.org/licenses/by/4.0/legalcode</dc:rights>
  <dc:source>The Journal of Chemical Physics 148 193804</dc:source>
  <dc:subject>Ionic liquids, Molecular dynamics, Chemical compounds, Classical statistical mechanics, Probability theory</dc:subject>
  <dc:title>Probing spatial locality in ionic liquids with the grand canonical adaptive resolution molecular dynamics technique</dc:title>
  <dc:type>info:eu-repo/semantics/article</dc:type>
  <dc:type>publication-article</dc:type>
</oai_dc:dc>
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