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. Košovan, Soft Matter, 2019, 15, 1155-1185

Autor(en)

Peter Košovan, Jonas Landsgesell, Lucie Nová, Filip Uhlík, David Beyer, Pablo M. Blanco, Roman Staňo, Christian Holm

Abstrakt

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.

Organisation(en)

Computergestützte Physik und Physik der Weichen Materie

Externe Organisation(en)

Charles University Prague, Universität Stuttgart, Universitat de Barcelona

Journal

Soft Matter

Band

19

Seiten

3522-3525

Anzahl der Seiten

4

ISSN

1744-683X

DOI

https://doi.org/10.1039/d3sm00155e

Publikationsdatum

05-2023

Peer-reviewed

Ja

ÖFOS 2012

103015 Kondensierte Materie

ASJC Scopus Sachgebiete

Allgemeine Chemie, Condensed Matter Physics

Link zum Portal

https://ucrisportal.univie.ac.at/de/publications/af970789-60a1-44b6-96bc-2b0adb379ce9