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  <doc>
    <id>7559</id>
    <completedYear/>
    <publishedYear>2019</publishedYear>
    <thesisYearAccepted/>
    <language>eng</language>
    <pageFirst>164105</pageFirst>
    <pageLast/>
    <pageNumber/>
    <edition/>
    <issue/>
    <volume>151</volume>
    <type>article</type>
    <publisherName/>
    <publisherPlace/>
    <creatingCorporation/>
    <contributingCorporation/>
    <belongsToBibliography>0</belongsToBibliography>
    <completedDate>--</completedDate>
    <publishedDate>--</publishedDate>
    <thesisDateAccepted>--</thesisDateAccepted>
    <title language="eng">Diffusion-influenced reaction rates in the presence of pair interactions</title>
    <abstract language="eng">The kinetics of bimolecular reactions in solution depends, among other factors, on intermolecular forces such as steric repulsion or electrostatic interaction. Microscopically, a pair of molecules first has to meet by diffusion before the reaction can take place. In this work, we establish an extension of Doi’s volume reaction model to molecules interacting via pair potentials, which is a key ingredient for interacting-particle-based reaction–diffusion (iPRD) simulations. As a central result, we relate model parameters and macroscopic reaction rate constants in this situation. We solve the corresponding reaction–diffusion equation in the steady state and derive semi- analytical expressions for the reaction rate constant and the local concentration profiles. Our results apply to the full spectrum from well-mixed to diffusion-limited kinetics. For limiting cases, we give explicit formulas, and we provide a computationally inexpensive numerical scheme for the general case, including the intermediate, diffusion-influenced regime. The obtained rate constants decompose uniquely into encounter and formation rates, and we discuss the effect of the potential on both subprocesses, exemplified for a soft harmonic repulsion and a Lennard-Jones potential. The analysis is complemented by extensive stochastic iPRD simulations, and we find excellent agreement with the theoretical predictions.</abstract>
    <parentTitle language="eng">The Journal of Chemical Physics</parentTitle>
    <identifier type="doi">10.1063/1.5124728</identifier>
    <identifier type="arxiv">1908.07764</identifier>
    <enrichment key="PeerReviewed">yes</enrichment>
    <enrichment key="AcceptedDate">10/2019</enrichment>
    <author>Manuel Dibak</author>
    <submitter>Felix Höfling</submitter>
    <author>Christoph Fröhner</author>
    <author>Frank Noé</author>
    <author>Felix Höfling</author>
    <collection role="institutes" number="vas">Distributed Algorithms and Supercomputing</collection>
    <collection role="projects" number="no-project">no-project</collection>
    <collection role="persons" number="hoefling">Höfling, Felix</collection>
  </doc>
  <doc>
    <id>7773</id>
    <completedYear/>
    <publishedYear>2019</publishedYear>
    <thesisYearAccepted/>
    <language>eng</language>
    <pageFirst/>
    <pageLast/>
    <pageNumber/>
    <edition/>
    <issue>12</issue>
    <volume>29</volume>
    <type>article</type>
    <publisherName/>
    <publisherPlace/>
    <creatingCorporation/>
    <contributingCorporation/>
    <belongsToBibliography>0</belongsToBibliography>
    <completedDate>--</completedDate>
    <publishedDate>--</publishedDate>
    <thesisDateAccepted>--</thesisDateAccepted>
    <title language="eng">Kernel methods for detecting coherent structures in dynamical data</title>
    <parentTitle language="eng">Chaos: An Interdisciplinary Journal of Nonlinear Science</parentTitle>
    <identifier type="doi">10.1063/1.5100267</identifier>
    <enrichment key="PeerReviewed">yes</enrichment>
    <author>Stefan Klus</author>
    <submitter>Erlinda Körnig</submitter>
    <author>Brooke E. Husic</author>
    <author>Mattes Mollenhauer</author>
    <author>Frank Noe</author>
    <collection role="institutes" number="num">Numerical Mathematics</collection>
    <collection role="projects" number="MathPlusAA1-1">MathPlusAA1-1</collection>
  </doc>
</export-example>
