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Reply to the 'Comment on "Simulations of ionization equilibria in weak polyelectrolyte solutions and gels"' by J. Landsgesell, L. Nova, O. Rud, F. Uhlik, D. Sean, P. Hebbeker, C. Holm and P. Kosovan, Soft Matter, 2019, 15, 1155-1185
被引:6
|作者:
Kosovan, Peter
[1
]
Landsgesell, Jonas
[2
]
Nova, Lucie
[1
]
Uhlik, Filip
[1
]
Beyer, David
[2
]
Blanco, Pablo M.
[3
]
Stano, Roman
[4
,5
]
Holm, Christian
[2
]
机构:
[1] Charles Univ Prague, Dept Phys & Macromol Chem, Hlavova 8, Prague 2, Czech Republic
[2] Univ Stuttgart, Inst Computat Phys, Allmandring 3, Stuttgart, Germany
[3] Univ Barcelona, Mat Sci & Phys Chem Dept, Barcelona 08028, Catalonia, Spain
[4] Univ Vienna, Fac Phys, Boltzmanngasse 5, A-1090 Vienna, Austria
[5] Univ Vienna, Vienna Doctoral Sch Phys, Boltzmanngasse 5, A-1090 Vienna, Austria
来源:
基金:
奥地利科学基金会;
关键词:
D O I:
10.1039/d3sm00155e
中图分类号:
O64 [物理化学(理论化学)、化学物理学];
学科分类号:
070304 ;
081704 ;
摘要:
Levin and Bakhshandeh suggested in their comment that (1), we stated in our recent review that pH-pK(A) 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-pK(A) can be a universal parameter, and also demonstrate why their numerical example is not in contradiction to our statement. Moreover, the fact that pH-pK(A) 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.
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页码:3522 / 3525
页数:4
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