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@ARTICLE{Brito:867755,
      author       = {Brito, Mariano E. and Denton, Alan R. and Nägele, Gerhard},
      title        = {{M}odeling deswelling, thermodynamics, structure, and
                      dynamics in ionic microgel suspensions},
      journal      = {The journal of chemical physics},
      volume       = {151},
      number       = {22},
      issn         = {1089-7690},
      address      = {Melville, NY},
      publisher    = {American Institute of Physics},
      reportid     = {FZJ-2019-06370},
      pages        = {224901 -},
      year         = {2019},
      abstract     = {Ionic microgel particles in a good solvent swell to an
                      equilibrium size determined by a balance of electrostatic
                      and elastic forces. Whencrowded, ionic microgels deswell
                      owing to a redistribution of microions inside and outside
                      the particles. The concentration-dependentdeswelling affects
                      the interactions between the microgels, and, consequently,
                      the suspension properties. We present a comprehensive
                      theoreticalstudy of crowding effects on thermodynamic,
                      structural, and dynamic properties of weakly cross-linked
                      ionic microgels in a good solvent.The microgels are modeled
                      as microion- and solvent-permeable colloidal spheres with
                      fixed charge uniformly distributed over the polymergel
                      backbone, whose elastic and solvent-interaction free
                      energies are described using the Flory-Rehner theory. Two
                      mean-field methods forcalculating the crowding-dependent
                      microgel radius are investigated and combined with
                      calculations of the net microgel charge characterizingthe
                      electrostatic part of an effective microgel pair potential,
                      with charge renormalization accounted for. Using this
                      effective pair potential,thermodynamic and static suspension
                      properties are calculated including the osmotic pressure and
                      microgel pair distribution function. Thelatter is used in
                      our calculations of dynamic suspension properties, where we
                      account for hydrodynamic interactions. Results for
                      diffusionand rheological properties are presented over
                      ranges of microgel concentration and charge. We show that
                      deswelling mildly enhances selfdiffusionand collective
                      diffusion and the osmotic pressure, lowers the suspension
                      viscosity, and significantly shifts the suspension
                      crystallizationpoint to higher concentrations. This paper
                      presents a bottom-up approach to efficiently computing
                      suspension properties of crowdedionic microgels using
                      single-particle characteristics.},
      cin          = {ICS-3},
      ddc          = {530},
      cid          = {I:(DE-Juel1)ICS-3-20110106},
      pnm          = {551 - Functional Macromolecules and Complexes (POF3-551)},
      pid          = {G:(DE-HGF)POF3-551},
      typ          = {PUB:(DE-HGF)16},
      pubmed       = {pmid:31837680},
      UT           = {WOS:000505596000034},
      doi          = {10.1063/1.5129575},
      url          = {https://juser.fz-juelich.de/record/867755},
}