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Reply to the 'Comment on "Simulations of ionization equilibria in weak polyelectrolyte solutions and gels"' by J. Landsgesell, L. Nová, O. Rud, F. Uhlík, D. Sean, P. Hebbeker, C. Holm and P. Kosovan, Soft Matter, 2019, 15, 1155-1185.
Kosovan, Peter; Landsgesell, Jonas; Nová, Lucie; Uhlík, Filip; Beyer, David; Blanco, Pablo M; Stano, Roman; Holm, Christian.
Afiliação
  • Kosovan P; Department of Physical and Macromolecular Chemistry, Charles University, Hlavova 8, 128 00 Prague 2, Czech Republic. peter.kosovan@natur.cuni.cz.
  • Landsgesell J; Institute for Computational Physics, University of Stuttgart, Allmandring 3, Stuttgart, Germany. holm@icp.uni-stuttgart.de.
  • Nová L; Department of Physical and Macromolecular Chemistry, Charles University, Hlavova 8, 128 00 Prague 2, Czech Republic. peter.kosovan@natur.cuni.cz.
  • Uhlík F; Department of Physical and Macromolecular Chemistry, Charles University, Hlavova 8, 128 00 Prague 2, Czech Republic. peter.kosovan@natur.cuni.cz.
  • Beyer D; Institute for Computational Physics, University of Stuttgart, Allmandring 3, Stuttgart, Germany. holm@icp.uni-stuttgart.de.
  • Blanco PM; Materials Science and Physical Chemistry Department & Research Institute of Theoretical and Computational Chemistry, University of Barcelona, 08028 Barcelona, Catalonia, Spain.
  • Stano R; Faculty of Physics, University of Vienna, Boltzmanngasse 5, 1090 Vienna, Austria.
  • Holm C; Vienna Doctoral School in Physics, University of Vienna, Boltzmanngasse 5, 1090 Vienna, Austria.
Soft Matter ; 19(19): 3522-3525, 2023 May 17.
Article em En | MEDLINE | ID: mdl-37158282
Levin and Bakhshandeh suggested in their comment that (1), we stated in our recent review that pH-pKA is a universal parameter for titrating systems, that (2), we omitted to mention in our review the broken symmetry of the constant pH algorithm, and that (3), a constant pH simulation must include a grand-canonical exchange of ions with the reservoir. As a reply to (1), we point out that Levin and Bakhshandeh misquoted and hence invalidated our original statement. We therefore explain in detail under which circumstances pH-pKA can be a universal parameter, and also demonstrate why their numerical example is not in contradiction to our statement. Moreover, the fact that pH-pKA is not a universal parameter for titrating systems is well known in the pertinent literature. Regarding (2), we admit that the symmetry-breaking feature of the constant pH algorithm has escaped our attention at the time of writing the review. We added some clarifying remarks to this behavior. Concerning (3), we point out that the grand-canonical coupling and the resultant Donnan potential are not features of single-phase systems, but are essential for two-phase systems, as was shown in a recent paper by some of us, see J. Landsgesell et al., Macromolecules, 2020, 53, 3007-3020.

Texto completo: 1 Base de dados: MEDLINE Idioma: En Ano de publicação: 2023 Tipo de documento: Article

Texto completo: 1 Base de dados: MEDLINE Idioma: En Ano de publicação: 2023 Tipo de documento: Article