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@ARTICLE{Diddens:1015192,
      author       = {Diddens, Diddo and Heuer, Andreas},
      title        = {{H}ydrodynamic interactions in ion transport—{T}heory and
                      simulation},
      journal      = {The journal of chemical physics},
      volume       = {158},
      number       = {15},
      issn         = {0021-9606},
      address      = {Melville, NY},
      publisher    = {American Institute of Physics},
      reportid     = {FZJ-2023-03588},
      pages        = {154112},
      year         = {2023},
      abstract     = {We present a hydrodynamic theory describing pair diffusion
                      in systems with periodic boundary conditions, thereby
                      generalizing earlier work on self-diffusion [B. Dünweg and
                      K. Kremer, J. Chem. Phys. 99, 6983–6997 (1993) and I.-C.
                      Yeh and G. Hummer, J. Phys. Chem. B 108, 15873–15879
                      (2004)]. Its predictions are compared with Molecular
                      Dynamics simulations for a liquid carbonate electrolyte and
                      two ionic liquids, for which we characterize the correlated
                      motion between distinct ions. Overall, we observe good
                      agreement between theory and simulation data, highlighting
                      that hydrodynamic interactions universally dictate ion
                      correlations. However, when summing over all ion pairs in
                      the system to obtain the cross-contributions to the total
                      cationic or anionic conductivity, the hydrodynamic
                      interactions between ions with like and unlike charges
                      largely cancel. Consequently, significant conductivity
                      contributions only arise from deviations from a hydrodynamic
                      flow field of an ideal fluid, which is from the local
                      electrolyte structure as well as the relaxation processes in
                      the subdiffusive regime. In the case of ionic liquids, the
                      momentum-conservation constraint additionally is vital,
                      which we study by employing different ionic masses in the
                      simulations. Our formalism will likely also be helpful to
                      estimate finite-size effects of the conductivity or of
                      Maxwell-Stefan diffusivities in simulations.},
      cin          = {IEK-12},
      ddc          = {530},
      cid          = {I:(DE-Juel1)IEK-12-20141217},
      pnm          = {1221 - Fundamentals and Materials (POF4-122)},
      pid          = {G:(DE-HGF)POF4-1221},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:001010650400005},
      doi          = {10.1063/5.0147339},
      url          = {https://juser.fz-juelich.de/record/1015192},
}