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@ARTICLE{Kobayashi:826047,
      author       = {Kobayashi, Hideki and Halver, Rene and Sutmann, Godehard
                      and Winkler, Roland G.},
      title        = {{P}olymer conformations in ionic microgels in the presence
                      of salt: {T}heoretical and mesoscale simulation results},
      journal      = {Polymers},
      volume       = {9},
      number       = {1},
      issn         = {2073-4360},
      address      = {Basel},
      publisher    = {MDPI},
      reportid     = {FZJ-2017-00316},
      pages        = {15},
      year         = {2017},
      abstract     = {We investigate the conformational properties of polymers in
                      ionic microgels in the presence of salt ions by molecular
                      dynamics simulations and analytical theory. A microgel
                      particle consists of coarse-grained linear polymers, which
                      are tetra-functionally crosslinked. Counterions and salt
                      ions are taken into account explicitly, and charge-charge
                      interactions are described by the Coulomb potential. By
                      varying the charge interaction strength and salt
                      concentration, we characterize the swelling of the
                      polyelectrolytes and the charge distribution. In particular,
                      we determine the amount of trapped mobile charges inside the
                      microgel and the Debye screening length. Moreover, we
                      analyze the polymer extension theoretically in terms of the
                      tension blob model taking into account counterions and salt
                      ions implicitly by the Debye–Hückel model. Our studies
                      reveal a strong dependence of the amount of ions absorbed in
                      the interior of the microgel on the electrostatic
                      interaction strength, which is related to the degree of the
                      gel swelling. This implies a dependence of the inverse Debye
                      screening length κ on the ion concentration; we find a
                      power-law increase of κ with the Coulomb interaction
                      strength with the exponent 3/5 for a salt-free microgel and
                      an exponent 1/2 for moderate salt concentrations.
                      Additionally, the radial dependence of polymer conformations
                      and ion distributions is addressed},
      cin          = {IAS-2 / JSC},
      ddc          = {540},
      cid          = {I:(DE-Juel1)IAS-2-20090406 / I:(DE-Juel1)JSC-20090406},
      pnm          = {551 - Functional Macromolecules and Complexes (POF3-551) /
                      511 - Computational Science and Mathematical Methods
                      (POF3-511)},
      pid          = {G:(DE-HGF)POF3-551 / G:(DE-HGF)POF3-511},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000396471000013},
      doi          = {10.3390/polym9010015},
      url          = {https://juser.fz-juelich.de/record/826047},
}