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

Levin and Bakhshandeh suggested in their comment that (1), we stated in our recent review that pH-p 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 gr...

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Published in:Soft matter 2023-05, Vol.19 (19), p.3522-3525
Main Authors: Košovan, Peter, Landsgesell, Jonas, Nová, Lucie, Uhlík, Filip, Beyer, David, Blanco, Pablo M, Staňo, Roman, Holm, Christian
Format: Article
Language:English
Subjects:
Algorithms
Binary systems
Broken symmetry
Chemistry
Coupling (molecular)
Gels
Ionization
Macromolecules
Parameters
pH effects
Polyelectrolytes
Reviews
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Summary:Levin and Bakhshandeh suggested in their comment that (1), we stated in our recent review that pH-p 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-p can be a universal parameter, and also demonstrate why their numerical example is not in contradiction to our statement. Moreover, the fact that pH-p 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 , , 2020, , 3007-3020.
ISSN:1744-683X
1744-6848
DOI:10.1039/d3sm00155e