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  <doc>
    <id>5097</id>
    <completedYear/>
    <publishedYear/>
    <thesisYearAccepted/>
    <language>eng</language>
    <pageFirst/>
    <pageLast/>
    <pageNumber/>
    <edition/>
    <issue/>
    <volume/>
    <type>reportzib</type>
    <publisherName/>
    <publisherPlace/>
    <creatingCorporation/>
    <contributingCorporation/>
    <belongsToBibliography>0</belongsToBibliography>
    <completedDate>--</completedDate>
    <publishedDate>2014-07-08</publishedDate>
    <thesisDateAccepted>--</thesisDateAccepted>
    <title language="eng">Chemical potential of liquids and mixtures via Adaptive Resolution Simulation</title>
    <abstract language="eng">We employ the adaptive resolution approach AdResS, in its recently developed Grand Canonicallike version (GC-AdResS) [Wang et al. Phys.Rev.X 3, 011018 (2013)], to calculate the excess chemical potential, $μ^{ex}$, of various liquids and mixtures. We compare our results with those obtained from full atomistic simulations using the technique of thermodynamic integration and show a satisfactory agreement. In GC-AdResS the procedure to calculate $μ^{ex}$ corresponds to the process of standard initial equilibration of the system; this implies that, independently of the specific aim of the study, $μ^{ex}$, for each molecular species, is automatically calculated every time a GC-AdResS simulation is performed.</abstract>
    <identifier type="issn">1438-0064</identifier>
    <identifier type="urn">urn:nbn:de:0297-zib-50972</identifier>
    <identifier type="doi">10.1063/1.4886807</identifier>
    <enrichment key="SourceTitle">Appeared in: The Journal of Chemical Physics 141 (2014) 034102</enrichment>
    <author>Animesh Agarwal</author>
    <submitter>Erlinda Körnig</submitter>
    <author>Han Wang</author>
    <author>Christof Schütte</author>
    <author>Luigi Delle Site</author>
    <series>
      <title>ZIB-Report</title>
      <number>14-25</number>
    </series>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Coarse graining</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>adaptive resolution</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>molecular dynamics</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>chemical potential</value>
    </subject>
    <collection role="msc" number="82B30">Statistical thermodynamics [See also 80-XX]</collection>
    <collection role="msc" number="82B80">Numerical methods (Monte Carlo, series resummation, etc.) [See also 65-XX, 81T80]</collection>
    <collection role="institutes" number="num">Numerical Mathematics</collection>
    <collection role="persons" number="schuette">Schütte, Christof</collection>
    <file>https://opus4.kobv.de/opus4-zib/files/5097/ZIB-Report_14-25.pdf</file>
  </doc>
</export-example>
