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

### DataCite XML Export

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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>
<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>
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<rightsList>
<rights rightsURI="info:eu-repo/semantics/openAccess">Open Access</rights>
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<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>
</resource>

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