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- W4387355637 abstract "We discuss problems associated with the notion of pH in heterogeneous systems. For homogeneous systems, standardization protocols lead to a well defined quantity, which although different from So rensen's original idea of pH, is well reproducible and has become accepted as the measure of the ``hydrogen potential. On the other hand, for heterogeneous systems, pH defined in terms of the chemical part of the electrochemical activity is thermodynamically inconsistent and runs afoul of the Gibbs-Guggenheim principle that forbids splitting of the electrochemical potential into separate chemical and electrostatic parts -- since only the sum of two has any thermodynamic meaning. The problem is particularly relevant for modern simulation methods which involve charge regulation of proteins, polyelectrolytes, nanoparticles, colloidal suspensions etc. In this paper we show that titration isotherms calculated using semi-grand canonical simulations can be very different from the ones obtained using canonical reactive Monte Carlo simulations." @default.
- W4387355637 created "2023-10-05" @default.
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- W4387355637 date "2023-10-02" @default.
- W4387355637 modified "2023-10-06" @default.
- W4387355637 title "Titration in Canonical and Grand-Canonical Ensembles" @default.
- W4387355637 doi "https://doi.org/10.48550/arxiv.2310.01579" @default.
- W4387355637 hasPublicationYear "2023" @default.
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