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@ARTICLE{Lunkad:910196,
      author       = {Lunkad, Raju and Biehl, Philip and Murmiliuk, Anastasiia
                      and Blanco, Pablo M. and Mons, Peter and Štěpánek,
                      Miroslav and Schacher, Felix H. and Košovan, Peter},
      title        = {{S}imulations and {P}otentiometric {T}itrations {E}nable
                      {R}eliable {D}etermination of {E}ffective p {K} a {V}alues
                      of {V}arious {P}olyzwitterions},
      journal      = {Macromolecules},
      volume       = {55},
      number       = {17},
      issn         = {0024-9297},
      address      = {Washington, DC},
      publisher    = {Soc.},
      reportid     = {FZJ-2022-03676},
      pages        = {7775 - 7784},
      year         = {2022},
      abstract     = {We synthesized three different
                      polyzwitterions─poly(N,N-diallyl glutamate) (PDAGA),
                      poly(dehydroalanine) (PDha), and
                      poly(2-(imidazol-1-yl)acrylic acid) (PImAA)─and
                      investigated how their ionization states respond to changes
                      in solution pH. We used molecular simulations to determine
                      how the net charge per monomer and the ionization states of
                      individual acidic and basic groups differ from the ideal
                      (Henderson–Hasselbalch) behavior. To complement the
                      theoretical predictions, we performed potentiometric
                      titrations and zeta-potential measurements of all studied
                      polyzwitterions. By comparing these experiments with
                      theoretical predictions, we could show that molecular
                      simulations can predict and explain the origin of the
                      differences between the effective and bare pKa values of
                      individual titratable groups. Furthermore, we have shown
                      that it is not possible to obtain these effective pKa values
                      directly from the equivalence point recognition criterion
                      (ERC), commonly used in potentiometric titrations. However,
                      the effective pKa values can be reliably obtained by
                      calculating the net charge per monomer from the
                      potentiometric titration curves and validating these results
                      against theoretical predictions. The approach we propose
                      works reliably for polyzwitterions in which the ionization
                      response is dominated by electrostatic interactions, such as
                      PDAGA or PDha; however, it fails if other specific
                      interactions contribute significantly, such as in the case
                      of PImAA.},
      cin          = {JCNS-4 / JCNS-FRM-II / MLZ},
      ddc          = {540},
      cid          = {I:(DE-Juel1)JCNS-4-20201012 /
                      I:(DE-Juel1)JCNS-FRM-II-20110218 / I:(DE-588b)4597118-3},
      pnm          = {6G4 - Jülich Centre for Neutron Research (JCNS) (FZJ)
                      (POF4-6G4) / 632 - Materials – Quantum, Complex and
                      Functional Materials (POF4-632)},
      pid          = {G:(DE-HGF)POF4-6G4 / G:(DE-HGF)POF4-632},
      experiment   = {EXP:(DE-MLZ)NOSPEC-20140101},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000849798100001},
      doi          = {10.1021/acs.macromol.2c01121},
      url          = {https://juser.fz-juelich.de/record/910196},
}