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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  <identifier identifierType="URL">https://zenodo.org/record/1163670</identifier>
  <creators>
    <creator>
      <creatorName>L. Delle Site</creatorName>
      <nameIdentifier nameIdentifierScheme="ORCID" schemeURI="http://orcid.org/">0000-0001-8115-8261</nameIdentifier>
      <affiliation>Institute for Mathematics, Freie Universitat Berlin, Germany</affiliation>
    </creator>
    <creator>
      <creatorName>R. Klein</creatorName>
      <nameIdentifier nameIdentifierScheme="ORCID" schemeURI="http://orcid.org/">0000-0001-8032-3851</nameIdentifier>
      <affiliation>Institute for Mathematics, Freie Universitat Berlin, Germany</affiliation>
    </creator>
    <creator>
      <creatorName>C. Krekeler</creatorName>
      <affiliation>Institute for Mathematics, Freie Universitat Berlin, Germany</affiliation>
    </creator>
    <creator>
      <creatorName>B. Shadrack Jabes</creatorName>
      <affiliation>Institute for Mathematics, Freie Universitat Berlin, Germany</affiliation>
    </creator>
  </creators>
  <titles>
    <title>Probing spatial locality in ionic liquids with the grand canonical adaptive resolution molecular dynamics technique</title>
  </titles>
  <publisher>Zenodo</publisher>
  <publicationYear>2018</publicationYear>
  <subjects>
    <subject>Ionic liquids, Molecular dynamics, Chemical compounds, Classical statistical mechanics, Probability theory</subject>
  </subjects>
  <dates>
    <date dateType="Issued">2018-01-25</date>
  </dates>
  <resourceType resourceTypeGeneral="Text">Journal article</resourceType>
  <alternateIdentifiers>
    <alternateIdentifier alternateIdentifierType="url">https://zenodo.org/record/1163670</alternateIdentifier>
  </alternateIdentifiers>
  <relatedIdentifiers>
    <relatedIdentifier relatedIdentifierType="DOI" relationType="IsIdenticalTo">10.1063/1.5009066</relatedIdentifier>
    <relatedIdentifier relatedIdentifierType="URL" relationType="IsPartOf">https://zenodo.org/communities/e-cam</relatedIdentifier>
  </relatedIdentifiers>
  <rightsList>
    <rights rightsURI="https://creativecommons.org/licenses/by/4.0/legalcode">Creative Commons Attribution 4.0 International</rights>
    <rights rightsURI="info:eu-repo/semantics/openAccess">Open Access</rights>
  </rightsList>
  <descriptions>
    <description descriptionType="Abstract">&lt;p&gt;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.&lt;/p&gt;</description>
  </descriptions>
  <fundingReferences>
    <fundingReference>
      <funderName>European Commission</funderName>
      <funderIdentifier funderIdentifierType="Crossref Funder ID">10.13039/501100000780</funderIdentifier>
      <awardNumber awardURI="info:eu-repo/grantAgreement/EC/H2020/676531/">676531</awardNumber>
      <awardTitle>An e-infrastructure for software, training and consultancy in simulation and modelling</awardTitle>
    </fundingReference>
  </fundingReferences>
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