Hydrogen ion mobility in aqueous electrolyte solutions. Comparison of polarographic and diaphragm cell methods

Roberts, N. K.; Northey, H. L.

doi:10.1039/f19726801528

Cited by 9 publications

(7 citation statements)

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“…51 Similarly, the diffusion coefficient D H obtained for parameter set A as 0.87 Å 2 ps À1 is in good agreement with experimental estimations, reporting the diffusion coefficient of a proton in light water as 0.93 Å 2 ps À1 52 and 0.94 Å 2 ps À1 . 53 Theoretical estimations assess its value to be 0.81 Å 2 ps À1 54 and 0.91 Å 2 ps À1 . 52 Although the influence of nuclear quantum effects (NQEs) on the proton transfer properties has been reported as minor, 34,51,55-58 its effects are not negligible.…”

Section: Resultsmentioning

confidence: 99%

Tuning the reactivity of a dissociative force field: proton transfer properties of aqueous H₃O⁺and their dependence on the three-body interaction

Wiedemair

Hitzenberger

Hofer

2015

Phys. Chem. Chem. Phys.

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The proton transfer properties of the dissociative water potential developed by Garofalini et al. were closely examined by carefully analyzing the pairwise screening functions of the three-body interaction. It was shown that a simultaneous adjustment of the exponential screening factor and the three-body cutoff distance enables a selective adjustment of the diffusive properties of an excess proton, while at the same time structural and other dynamical data remain unaffected to a large extend. To investigate proton transfer properties without the influence of nuclear quantum effects, deuterated systems have been investigated in addition to their hydrogen counterparts. It was shown that the suggested parameter set A leads to significantly improved diffusion coefficients and proton hopping rates. Comparison of proton transfer correlation functions to simulation data obtained from Car-Parrinello molecular dynamics simulations confirms the improved performance of the adjusted parametrization.

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Section: Resultsmentioning

confidence: 99%

Tuning the reactivity of a dissociative force field: proton transfer properties of aqueous H₃O⁺and their dependence on the three-body interaction

Wiedemair

Hitzenberger

Hofer

2015

Phys. Chem. Chem. Phys.

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“…The simulated pH is averaged along the capillary and compared with the experimental results (see Figure A). The diffusion coefficient of a hydrogen ion in water is typically cited as 9.3 × 10 –9 m 2 s –1 . With this value, it is found that the curves obtained from the numerical simulation have large discrepancies with the experimental data points, beyond the limit of experimental error.…”

Section: Resultsmentioning

confidence: 98%

pH Change in Electroosmotic Flow Hysteresis

Lim

Lam

2017

Anal. Chem.

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Electroosmotic flow (EOF) or electro-osmosis has been shown to exhibit a hysteresis effect under displacement flow involving two solutions with different concentrations, i.e. the flow velocity for a high-concentration solution displacing a low-concentration solution is faster than the flow velocity in the reverse direction involving the same solution pair. On the basis of our recent numerical analysis, a pH change initiated at the interface between the two solutions has been hypothesized as the cause for the observed anomalies. We report the first experimental evidence of EOF hysteresis induced by a pH change in the bulk solution. pH-sensitive dye was employed to quantify the pH changes in the microchannel during EOF. The electric-field gradient across the boundary of two solutions generates an accumulation or depletion of a minority of pH-governing ions such as hydronium (HO) ions, thus inducing pH variations across the microchannel. When a high-concentration solution displaced a lower-concentration solution, a pH increase was observed, while the flow in the reverse direction induced a decrease in pH. This effect causes significant changes to the zeta potential and flow velocity. The experimental results show good quantitative agreement with numerical simulations. This work presents the experimental proof which validates the hypothesis of a pH change during electroomostic flow hysteresis as predicted by numerical analysis. The understanding of pH changes during EOF is crucial for accurate flow manipulation in microfluidic devices and maintenance of constant pH in biological and chemical systems under an electric field.

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“…Finally, in the pseudo-Zundel state (black lines) the rdf of the central oxygens (upper graph) is very similar to that of the accepting water (red), apart from the accepted weak hydrogen bond. For the first solvation shell oxygens [52] Reference 0.72/0.28 [22] 0.6 [74,75] 6.1 [40] 9.3 [76] -2.3 [77] Values in parentheses are statistical uncertainties in the last significant digit.…”

Section: Proton Transfer In Hydynmentioning

confidence: 99%

Explicit proton transfer in classical molecular dynamics simulations

Wolf

Groenhof

2014

J Comput Chem

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We present Hydrogen Dynamics (HYDYN), a method that allows explicit proton transfer in classical force field molecular dynamics simulations at thermodynamic equilibrium. HYDYN reproduces the characteristic properties of the excess proton in water, from the special pair dance, to the continuous fluctuation between the limiting Eigen and Zundel complexes, and the water reorientation beyond the first solvation layer. Advantages of HYDYN with respect to existing methods are computational efficiency, microscopic reversibility, and easy parameterization for any force field.

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Hydrogen ion mobility in aqueous electrolyte solutions. Comparison of polarographic and diaphragm cell methods

Cited by 9 publications

References 0 publications

Tuning the reactivity of a dissociative force field: proton transfer properties of aqueous H₃O⁺and their dependence on the three-body interaction

Tuning the reactivity of a dissociative force field: proton transfer properties of aqueous H₃O⁺and their dependence on the three-body interaction

pH Change in Electroosmotic Flow Hysteresis

Explicit proton transfer in classical molecular dynamics simulations

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Hydrogen ion mobility in aqueous electrolyte solutions. Comparison of polarographic and diaphragm cell methods

Cited by 9 publications

References 0 publications

Tuning the reactivity of a dissociative force field: proton transfer properties of aqueous H3O+and their dependence on the three-body interaction

Tuning the reactivity of a dissociative force field: proton transfer properties of aqueous H3O+and their dependence on the three-body interaction

pH Change in Electroosmotic Flow Hysteresis

Explicit proton transfer in classical molecular dynamics simulations

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Product

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Tuning the reactivity of a dissociative force field: proton transfer properties of aqueous H₃O⁺and their dependence on the three-body interaction

Tuning the reactivity of a dissociative force field: proton transfer properties of aqueous H₃O⁺and their dependence on the three-body interaction